[{"smiles":"[N+](C1(=CC=C(NC(=O)CCl)C=C1))([O-])=O","solvent":"Acetone","nucleus":"1H","names":["N1-(4-nitrophenyl)-2-chloroacetamide"],"ocl":{"idCode":"dg]LaBwClHcYodeme]iVf`@f@@","coordinates":"!BbOqH?_z?bOqH?_z?bOrH?Xc}bOqH?_y?b@H"},"jcampURL":"./jcamp/153955.jdx","meta":{"mw":214.60758,"mf":"C8H7N2O3Cl","em":214.01452,"unsaturation":6}},{"smiles":"C=1(C(=C(Cl)C=CC=1)O)(C(=O)C)","solvent":"CDCl3","nucleus":"1H","names":["1-(3-chloro-2-hydroxyphenyl)ethan-1-one","3-Chlor-2-hydroxyacetophenon"],"ocl":{"idCode":"dmtD`BdHaIf^ya``a`@@","coordinates":"!B_hAW@hbBm{u~@Gz@MpIH`kz@M{t"},"jcampURL":"./jcamp/153961.jdx","meta":{"mw":170.59458,"mf":"C8H7O2Cl","em":170.013457,"unsaturation":5,"rn":"3226-34-4","mfcd":"MFCD00100492","mpLow":"80","mpHigh":"83"}},{"smiles":"C1(C(=O)C)(=C(C=CC(NC(=O)C)=C1)O)","solvent":"DMSO","nucleus":"1H","names":["N1-(3-acetyl-4-hydroxyphenyl)acetamide","N1-(3-Acetyl-4-hydroxyphenyl)-acetamid"],"ocl":{"idCode":"dg^L@DCSRYyVvFVh@JX@@","coordinates":"!B}suA_s^|}{wWODE?}svwOTE?u{swOSx@}st"},"jcampURL":"./jcamp/153967.jdx","meta":{"mw":193.20134,"mf":"C10H11NO3","em":193.073894,"unsaturation":6,"rn":"7298-67-1","mfcd":"MFCD00100490","mpLow":"167","mpHigh":"168"}},{"smiles":"C=1(C(=C(Cl)C=C(C=1)Cl)O)(C(=O)C)","solvent":"CDCl3","nucleus":"1H","names":["1-(3,5-dichloro-2-hydroxyphenyl)ethan-1-one"],"ocl":{"idCode":"dcLDPBTHbXaIf^VXXHHf@@","coordinates":"!B?`CW@h`Bmww~@Ox@mpKH@h`B?`Bw?P"},"jcampURL":"./jcamp/153973.jdx","meta":{"mw":205.03964,"mf":"C8H6O2Cl2","em":203.974484,"unsaturation":5}},{"smiles":"C=1(C2(=C(C=CC=1(Br))OCC2))","solvent":"CDCl3","nucleus":"1H","names":["5-bromo-2,3-dihydro-1-benzofuran","5-Brom-2,3-dihydro-1-benzofuran"],"ocl":{"idCode":"detH`ACDRYVvfFX@Jb@@","coordinates":"!BRGtHPoy?RGuH__x?DAhPYVpg"},"jcampURL":"./jcamp/153979.jdx","meta":{"mw":199.04658,"mf":"C8H7OBr","em":197.968026,"unsaturation":5,"rn":"66826-78-6","mfcd":"MFCD02677716","mpLow":"49","mpHigh":"50"}},{"smiles":"C2(C1(=CC=C(CN)S1))(=NC=CC=C2)","solvent":"CDCl3","nucleus":"1H","names":["(5-pyrid-2-ylthien-2-yl)methylamine"],"ocl":{"idCode":"dk]@`Nd@cIEEEBebkSjVB@`@@","coordinates":"!BFBqgKD`CyV@ZXI|Eb@HAoyndROuH?PE?"},"jcampURL":"./jcamp/153985.jdx","meta":{"mw":190.2694,"mf":"C10H10N2S","em":190.056468,"unsaturation":null}},{"smiles":"C=1(C=CC=2(C=NC=C(C=2(C=1))C(O)=O))","solvent":"DMSO","nucleus":"1H","names":["isoquinoline-4-carboxylic","acid","isoquinoline-4-carboxylic acid","Isochinolin-4-carbonsäure"],"ocl":{"idCode":"dk^D@AALbfbbTQF]Mh@@@@@","coordinates":"!Bmwtw?@F?RGvwo_y?R@HA_s]}ROuH_T`B"},"jcampURL":"./jcamp/153991.jdx","meta":{"mw":173.17058,"mf":"C10H7NO2","em":173.047679,"unsaturation":8,"rn":"7159-36-6","mfcd":"MFCD00094344","mpLow":"265","mpHigh":"275"}},{"smiles":"C1=2(C(C=NC=C1C=O)=CC=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["isoquinoline-4-carbaldehyde","Isochinolin-4-carboxaldehyd"],"ocl":{"idCode":"dcnH@NCHeEDhcpkk@@@@@@","coordinates":"!BbGu~_xa}Mww~_xc|?g|w?Ta}bGvH@`"},"jcampURL":"./jcamp/153997.jdx","meta":{"mw":157.17158,"mf":"C10H7NO","em":157.052764,"unsaturation":8,"rn":"22960-16-3","mfcd":"MFCD00829440","mpLow":"104.5","mpHigh":"105"}},{"smiles":"C=1(C=CC2(=C(C=1)C(=CN=C2)C(OC3(=C(C(=C(C(=C3F)F)F)F)F))=O))","solvent":"CDCl3","nucleus":"1H","names":["pentafluorophenyl","isoquinoline-4-carboxylate"],"ocl":{"idCode":"fak`b`LzlBPIHLdARBiCHhhiimeMEDhcrVRm{ADQTp@@@@@@","coordinates":"!B@[~woTc}M?pAoxbB@[|w_Xa}ROtAotc}b@HAota}m{w~_t`B@W|w_Tc}RGuH@`"},"jcampURL":"./jcamp/154003.jdx","meta":{"mw":339.21864,"mf":"C16H6NO2F5","em":339.031869,"unsaturation":12}},{"smiles":"C=1(C=CC=2(C=NC=C(C=2(C=1))CNC))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-(isoquinolin-4-ylmethyl)amine","N-Methyl-(isoquinolin-4-ylmethyl)-amin"],"ocl":{"idCode":"dk]@@@UJUeUrj]@@`b@@@","coordinates":"!BRGu~@D`BbHK~@Dc}_hAH@d`BM?qH_[]}"},"jcampURL":"./jcamp/154009.jdx","meta":{"mw":172.23028,"mf":"C11H12N2","em":172.100048,"unsaturation":7,"rn":"157610-82-7","mfcd":"MFCD09879899"}},{"smiles":"C=1(N=C(SC=1)C(=O)O)","solvent":"TFA","nucleus":"1H","names":["1,3-thiazole-2-carboxylic","acid","1,3-thiazole-2-carboxylic acid","1,3-Thiazol-2-carbonsäure"],"ocl":{"idCode":"daFD`L[`BDigljfV`@","coordinates":"!BM?qH?@D@MwtA`Oz?mpH"},"jcampURL":"./jcamp/154015.jdx","meta":{"mw":129.13882,"mf":"C4H3NO2S","em":128.988449,"unsaturation":null,"rn":"14190-59-1","mfcd":"MFCD02094169","mpLow":"91.5","mpHigh":"93"}},{"smiles":"S1(C(B(O)O)=CC=C1C2(=CC=CC=C2))","solvent":"DMSO","nucleus":"1H","names":["5-phenyl-2-thienylboronic","acid"],"ocl":{"idCode":"dg|DPIT@ajCIEEECDbUG]RpTA@@@","coordinates":"!BZLpWsBCey\\CjpE?e~ARfoue?~qP`yR@UIg|"},"jcampURL":"./jcamp/154021.jdx","meta":{"mw":204.05646,"mf":"C10H9O2BS","em":204.04163,"unsaturation":null}},{"smiles":"C1(=CC=C2(SC(S(Cl)(=O)=O)=CC2(=C1)))","solvent":"CDCl3","nucleus":"1H","names":["1-benzothiophene-2-sulfonyl","chloride","1-benzothiophene-2-sulfonyl chloride","1-Benzothiophen-2-sulfonsäurechlorid"],"ocl":{"idCode":"dk\\DpDpHb@b`cHiCDddnGSeih@@@@","coordinates":"!BQbAEhN?EXMiXLzk`zNp@PR@yEBPTqJ@y"},"jcampURL":"./jcamp/154027.jdx","meta":{"mw":232.7107,"mf":"C8H5O2ClS2","em":231.941947,"unsaturation":null,"rn":"90001-64-2","mfcd":"MFCD03659701","mpLow":"77","mpHigh":"80"}},{"smiles":"N1(C=2(C=CC=CC=2(C(=C1)C(O)=O)))","solvent":"DMSO","nucleus":"1H","names":["1H-indole-3-carboxylic","acid"],"ocl":{"idCode":"dcnD@AADfye]aWViB@`@@","coordinates":"!Bs\\}?LRqg@O{eg~h_U@PXd|BYPIeTa@"},"jcampURL":"./jcamp/154033.jdx","meta":{"mw":161.15958,"mf":"C9H7NO2","em":161.047679,"unsaturation":7}},{"smiles":"C=12(C(=CC(C(=O)O)=CC=1)OCCN2C)","solvent":"DMSO","nucleus":"1H","names":["4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic","acid"],"ocl":{"idCode":"dg~L@MAAR[e[Uz]Mh@bjH@@","coordinates":"!B?m}Wo\\b}JHK~w|b}JKuH_O{_RKuHo_y?_m|"},"jcampURL":"./jcamp/154039.jdx","meta":{"mw":193.20134,"mf":"C10H11NO3","em":193.073894,"unsaturation":6}},{"smiles":"O2(N=C(C=C2(C=1(N=C(SC=1)C)))C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["5-(2-methyl-1,3-thiazol-4-yl)-3-isoxazolecarboxylic","acid","5-(2-methyl-1,3-thiazol-4-yl)-3-isoxazolecarboxylic acid","5-(2-Methyl-1,3-thiazol-4-yl)-3-isoxazolcarbonsäure"],"ocl":{"idCode":"dg}L`Lgcl@cIEDUDlieRmLtuMH@@","coordinates":"!BFfA??f\\lXAiexA|ZYyOeXF^l_?ySFMKPosD"},"jcampURL":"./jcamp/154045.jdx","meta":{"mw":210.21264,"mf":"C8H6N2O3S","em":210.009913,"unsaturation":null,"rn":"368870-05-7","mfcd":"MFCD03086107","mpLow":"166","mpHigh":"167"}},{"smiles":"S2(C(C=1(SC=CC=1))=CC=C2C(=O)Cl)","solvent":"CDCl3","nucleus":"1H","names":["2,2'-bithiophene-5-carbonyl","chloride"],"ocl":{"idCode":"dk\\HpDBHHHdHR[e^Untyijfe@@","coordinates":"!B@ek~[Ope@ek~D?pe@@DBVope@VpBV`A~"},"jcampURL":"./jcamp/154051.jdx","meta":{"mw":228.7227,"mf":"C9H5OClS2","em":227.947032,"unsaturation":null}},{"smiles":"N1(C(=C(C=N1)C(O)=O)C)(C=2(C=CC=CC=2))","solvent":"DMSO","nucleus":"1H","names":["5-methyl-1-phenyl-1H-pyrazole-4-carboxylic","acid","5-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid","5-Methyl-1-phenyl-1H-pyrazol-4-carbonsäure"],"ocl":{"idCode":"foAP`@FB@cHihhdXdfBlyijX@H@@","coordinates":"!Bs\\~?LRqgyQ|@?abSGvWjG?y?bGvw__y??g~w?P"},"jcampURL":"./jcamp/154057.jdx","meta":{"mw":202.2124,"mf":"C11H10N2O2","em":202.074228,"unsaturation":8,"rn":"91138-00-0","mfcd":"MFCD00067831","mpLow":"160","mpHigh":"165"}},{"smiles":"N1(C(C)=C(C(C)=C1(C(OCC)=O))Br)","solvent":"DMSO","nucleus":"1H","names":["ethyl","4-bromo-3,5-dimethyl-1H-pyrrole-2-carboxylate","ethyl 4-bromo-3,5-dimethyl-1H-pyrrole-2-carboxylate","4-Brom-3,5-dimethyl-1H-pyrrol-2-carbonsäureethylester"],"ocl":{"idCode":"dknD`BePqLbbbatrIijZZh@@","coordinates":"!BKF_eGpC~FIL_Y^h_KAa`YZ[_AERYp@QT"},"jcampURL":"./jcamp/154063.jdx","meta":{"mw":246.10328,"mf":"C9H12NO2Br","em":245.00514,"unsaturation":4,"rn":"5408-07-1","mfcd":"MFCD02647051","mpLow":"142"}},{"smiles":"C1(=CC2(=CC=CC=C2(OC1)))(C(=O)O)","solvent":"DMSO","nucleus":"1H","names":["2H-chromene-3-carboxylic","acid","2H-chromene-3-carboxylic acid","2H-Chromen-3-carbonsäure"],"ocl":{"idCode":"dk\\L@@SdfyVux]Mij@B@@","coordinates":"!B?g|w_Xc}B@K~_|a}BGw~_tc|RGvH_Xc|"},"jcampURL":"./jcamp/154069.jdx","meta":{"mw":176.17052,"mf":"C10H8O3","em":176.047345,"unsaturation":7,"rn":"22649-28-1","mfcd":"MFCD00202020","mpLow":"150"}},{"smiles":"C=2(C(N1(CCOCC1))=CC=CC=2)(C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["2-morpholinobenzoic","acid"],"ocl":{"idCode":"foAa`@F@PyInYYwEjsf``hjH@@","coordinates":"!Bm?tw@kz?bOww_X`B@W~~ota}?h@wOT`Bb@I~`@"},"jcampURL":"./jcamp/154075.jdx","meta":{"mw":207.22822,"mf":"C11H13NO3","em":207.089544,"unsaturation":6}},{"smiles":"O1(C(=CC(=N1)C)C=O)","solvent":"CDCl3","nucleus":"1H","names":["3-methylisoxazole-5-carbaldehyde"],"ocl":{"idCode":"daFD@JCDeezYijP@","coordinates":"!BilC`FaaSFf@XK@C~kI`"},"jcampURL":"./jcamp/154081.jdx","meta":{"mw":111.0997,"mf":"C5H5NO2","em":111.032029,"unsaturation":4}},{"smiles":"O1(C(=CC(=N1)C)CBr)","solvent":"CDCl3","nucleus":"1H","names":["5-(bromomethyl)-3-methylisoxazole"],"ocl":{"idCode":"daFH`JpLQIY^fjZd@@","coordinates":"!BilC`FaaSFf@XK@C~kI`"},"jcampURL":"./jcamp/154087.jdx","meta":{"mw":176.01264,"mf":"C5H6NOBr","em":174.963275,"unsaturation":3}},{"smiles":"O1(C(CO)=CC(=N1)C)","solvent":"CDCl3","nucleus":"1H","names":["(3-methylisoxazol-5-yl)methanol","(3-Methylisoxazol-5-yl)-methanol"],"ocl":{"idCode":"daFD@HCdiY|Jej`@","coordinates":"!BZLpWsNW@zlA_y\\qhVW|"},"jcampURL":"./jcamp/154093.jdx","meta":{"mw":113.11558,"mf":"C5H7NO2","em":113.047679,"unsaturation":3,"rn":"14716-89-3","mfcd":"MFCD09859210"}},{"smiles":"O1(C(=CC(=N1)C)CN)","solvent":"CDCl3","nucleus":"1H","names":["(3-methylisoxazol-5-ylmethyl)amine","(3-Methylisoxazol-5-ylmethyl)-amin"],"ocl":{"idCode":"daEH@HxDiY|Jej`@","coordinates":"!BjDpWSNW@zlC_y\\qhVW|"},"jcampURL":"./jcamp/154099.jdx","meta":{"mw":112.13152,"mf":"C5H8N2O","em":112.063663,"unsaturation":3,"rn":"154016-55-4","mfcd":"MFCD06738858"}},{"smiles":"O1(C(=CC(=N1)C)CNC)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-(3-methylisoxazol-5-ylmethyl)amine","N-Methyl-(3-methylisoxazol-5-ylmethyl)amin"],"ocl":{"idCode":"dieH@HxDiYBiZj@@","coordinates":"!BjDpWSNW@zlC_y\\qhVW?_yP"},"jcampURL":"./jcamp/154105.jdx","meta":{"mw":126.1584,"mf":"C6H10N2O","em":126.079313,"unsaturation":3,"rn":"401647-22-1","mfcd":"MFCD08060065"}},{"smiles":"C12(=C(C(C)(C)CCC1(C)C)C=CC(=C2)C(=O)O)","solvent":"DMSO","nucleus":"1H","names":["5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalenecarboxylic","acid","5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalenecarboxylic acid","5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-2-naphthalincarbonsäure"],"ocl":{"idCode":"fhi@`@@HR[e[ZZxKSf`@jjh`@@","coordinates":"!B?k~w?Tc}bOq~_tc}RKw~oxc|bGth_T`BmpHh@d`CmpL"},"jcampURL":"./jcamp/154111.jdx","meta":{"mw":232.3218,"mf":"C15H20O2","em":232.14633,"unsaturation":6,"rn":"103031-30-7","mfcd":"MFCD04115382","mpLow":"197","mpHigh":"199"}},{"smiles":"C2(=CC=CC=1(CC(OC=12)(C)C))(C(=O)Cl)","solvent":"CDCl3","nucleus":"1H","names":["2,2-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl","chloride","2,2-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl chloride","2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-carbonylchlorid"],"ocl":{"idCode":"dg|D`DXHaInYVxUgY``bh`@","coordinates":"!BRGuH@oz?RGvw_^@Z?k?~_zrgM?w`Y_qHiIl"},"jcampURL":"./jcamp/154117.jdx","meta":{"mw":210.65934,"mf":"C11H11O2Cl","em":210.044757,"unsaturation":6,"rn":"499785-51-2","mfcd":"MFCD04115386"}},{"smiles":"N2(=C1(C(C=CC(C(=O)O)=C1)=NC(=C2C)C))","solvent":"DMSO","nucleus":"1H","names":["2,3-dimethyl-quinoxaline-6-carboxylic","acid","2,3-dimethyl-quinoxaline-6-carboxylic acid","2,3-Dimethyl-chinoxalin-6-carbonsäure"],"ocl":{"idCode":"foAP`@AZ@aInUm[yKQf`@@J@@@","coordinates":"!B?k|w_Tc}R@K~ota}RGuH@oz?RGuH?_y?RHIH_P"},"jcampURL":"./jcamp/154123.jdx","meta":{"mw":202.2124,"mf":"C11H10N2O2","em":202.074228,"unsaturation":8,"rn":"17635-26-6","mfcd":"MFCD02575516","mpLow":"230"}},{"smiles":"S1(C(CN)=C(N=C1C=2(C=CC=CC=2))C)","solvent":"CDCl3","nucleus":"1H","names":["(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanamine"],"ocl":{"idCode":"dg}@`LT@cIEEMDdceG]LpTA@@@","coordinates":"!BZLpWsNW@HNWjpE?e~ARfo}Mh~qP`yR@UIg|"},"jcampURL":"./jcamp/154129.jdx","meta":{"mw":204.29628,"mf":"C11H12N2S","em":204.072118,"unsaturation":null}},{"smiles":"C=1(C2(=C(C(=CC=1)CBr)SC=C2))","solvent":"CDCl3","nucleus":"1H","names":["7-(bromomethyl)benzo[b]thiophene"],"ocl":{"idCode":"dmL@P@qJBDefUndUhHHa@@","coordinates":"!Bc@jAIHa|}xJ`IXF@?`ClzG\\BDJh"},"jcampURL":"./jcamp/154135.jdx","meta":{"mw":227.12458,"mf":"C9H7BrS","em":225.945181,"unsaturation":null}},{"smiles":"C1(=CC=CC(N)=C1)(CN2(CCN(CC2)C(OC(C)(C)C)=O))","solvent":"CDCl3","nucleus":"1H","names":["tert-butyl","4-(3-aminobenzyl)piperazine-1-carboxylate","tert-butyl 4-(3-aminobenzyl)piperazine-1-carboxylate","4-(3-Aminobenzyl)-piperazin-1-carbonsäure-tert.-butylester"],"ocl":{"idCode":"fjmp`@LFrAFQQJJQJyJIJZLdkUUUU@DP@@","coordinates":"!B?hAH@k\\BrKtA`C]}r@I~O?i`MpJw@k_}MpHw_S\\B?g~w_S]}MpK~_p"},"jcampURL":"./jcamp/154141.jdx","meta":{"mw":291.3935,"mf":"C16H25N3O2","em":291.194677,"unsaturation":6,"rn":"361345-40-6","mfcd":"MFCD06658979","mpLow":"107","mpHigh":"108"}},{"smiles":"O2(C=1(C=CC(=CC=1C=C2(C(=O)CBr))Br))","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-1-(5-bromo-1-benzofuran-2-yl)-1-ethanone"],"ocl":{"idCode":"dg|DPAtLR|QIe[]nfFX@JYh`@","coordinates":"!BJwl?iaj_Jwlkn~h__?ygd~V_G~VYOwmTG~T"},"jcampURL":"./jcamp/154147.jdx","meta":{"mw":317.96364,"mf":"C10H6O2Br2","em":315.873452,"unsaturation":7}},{"smiles":"S(C2(=CC(C=1(N=C(C)N=CC=1))=CC=C2))(=O)(=O)Cl","solvent":"CDCl3","nucleus":"1H","names":["3-(2-methyl-4-pyrimidinyl)benzenesulfonyl","chloride","3-(2-methyl-4-pyrimidinyl)benzenesulfonyl chloride","3-(2-Methyl-4-pyrimidinyl)-benzolsulfonylchlorid"],"ocl":{"idCode":"fhiPa@M^Q`DQ@HrJPqISSIPRg^e`B@@`@@","coordinates":"!BRCqH_K]|BEwHwMz?\\EwpwR`|wg|HWRD@rCphwBD@BEt"},"jcampURL":"./jcamp/154153.jdx","meta":{"mw":268.72346,"mf":"C11H9N2O2ClS","em":268.007325,"unsaturation":null,"rn":"465514-07-2","mfcd":"MFCD03659718","mpLow":"174","mpHigh":"175"}},{"smiles":"C1(CN(CCO1)C2(=CC=CC(=C2)B3(OC(C(O3)(C)C)(C)C)))","solvent":"CDCl3","nucleus":"1H","names":["4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine","4-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-phenyl]-morpholin"],"ocl":{"idCode":"fj}ab@J@lxuAdbRrbRabRbaJJuxMUP@UUUQ@@@","coordinates":"!BMpJA_{^}m{tAO{^}upHAo{^}mwvAo}_|mswiPMnTOt{}u}^|FrPzH@"},"jcampURL":"./jcamp/154159.jdx","meta":{"mw":289.18156,"mf":"C16H24NO3B","em":289.184924,"unsaturation":null,"rn":"852227-95-3","mfcd":"MFCD03412097","mpLow":"235","mpHigh":"238"}},{"smiles":"C=2(C(C=O)=CC(N1(CCN(CC1)C(=O)OC(C)(C)C))=NC=2)","solvent":"CDCl3","nucleus":"1H","names":["tert-butyl","4-(4-formylpyrid-2-yl)piperazine-1-carboxylate"],"ocl":{"idCode":"fjmq`@LF\\AA\\bbTTbUrbRVtZJVjjjh@I`@@","coordinates":"!BrGu~ot`BM?uH__z@?k|w`c^}R@IH@`D@R@IH_Wx@R@IH`oz@_dCW@`"},"jcampURL":"./jcamp/154165.jdx","meta":{"mw":291.34974,"mf":"C15H21N3O3","em":291.158292,"unsaturation":7}},{"smiles":"C=2(C(CO)=CC(N1(CCN(CC1)C(=O)OC(C)(C)C))=NC=2)","solvent":"CDCl3","nucleus":"1H","names":["tert-butyl","4-[4-(hydroxymethyl)pyrid-2-yl]piperazine-1-carboxylate"],"ocl":{"idCode":"fjmq`@LF\\AA\\bbTTbUrbRVtZJVjjjh@J`@@","coordinates":"!BrGu~ot`BM?uH__z@?k|w`c^}R@IH@`D@R@IH_Wx@R@IH`oz@_dCW@`"},"jcampURL":"./jcamp/154171.jdx","meta":{"mw":293.36562,"mf":"C15H23N3O3","em":293.173942,"unsaturation":6}},{"smiles":"C=3(C(C(OC=1(C(F)=C(F)C(F)=C(F)C=1(F)))=O)=CC(N2(CCN(CC2)C(=O)OC(C)(C)C))=NC=3)","solvent":"CDCl3","nucleus":"1H","names":["pentafluorophenyl","2-[4-(tert-butoxycarbonyl)piperazin-1-yl]isonicotinate","pentafluorophenyl 2-[4-(tert-butoxycarbonyl)piperazin-1-yl]isonicotinate","2-[4-(tert.-Butoxycarbonyl)-piperazin-1-yl]-isonicotinsäurepentafluorphenylester"],"ocl":{"idCode":"eh\\\\BJ@LbimKMc`I@bPXdAIARPrJJJZ[YSQIPqIYSJSbQKHZZBHbi`@jjfj``@@","coordinates":"!B@[~w_Tc}MpK~oxbB@[|w_Xa}ROw~ota}R@K~os]}RGw~_?y?bGtw__z?u?pw_S_}mpHw__z?MpHw_S\\B?k|w_P"},"jcampURL":"./jcamp/154177.jdx","meta":{"mw":473.3968,"mf":"C21H20N3O4F5","em":473.137397,"unsaturation":11,"rn":"944450-81-1","mfcd":"MFCD09966147","mpLow":"112","mpHigh":"113"}},{"smiles":"O1(C=CC(C)=C1(CNC))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl(3-methyl-2-furyl)methylamine","N-Methyl(3-methyl-2-furyl)methylamin"],"ocl":{"idCode":"difH@NCIEDd\\jfZh@@","coordinates":"!BE|qhsNk@W~WepMMhVW}_yP"},"jcampURL":"./jcamp/154183.jdx","meta":{"mw":125.17034,"mf":"C7H11NO","em":125.084064,"unsaturation":3,"rn":"916766-86-4","mfcd":"MFCD09879907"}},{"smiles":"C2(C1(=CC=NC=C1))(=NC(=C(S2)CN)C)","solvent":"CDCl3","nucleus":"1H","names":["(4-methyl-2-pyrid-4-yl-1,3-thiazol-5-yl)methylamine"],"ocl":{"idCode":"dg@`LVpBLdTTtRRNT]tsAPD@@","coordinates":"!BZLpWsNW@HNWjpE?e~ARfo}MhVW|`yR@UIg|"},"jcampURL":"./jcamp/154189.jdx","meta":{"mw":205.28434,"mf":"C10H11N3S","em":205.067367,"unsaturation":null}},{"smiles":"C1(=NC=CC(=C1)C=2(SC(=C(N=2)C)C(Cl)=O)).Cl","solvent":"DMSO","nucleus":"1H","names":["4-methyl-2-pyrid-4-yl-1,3-thiazole-5-carbonyl","chloride","hydrochloride","4-methyl-2-pyrid-4-yl-1,3-thiazole-5-carbonyl chloride hydrochloride","4-Methyl-2-pyrid-4-yl-1,3-thiazol-5-carbonylchlorid Hydrochlorid"],"ocl":{"idCode":"f`aQC@NNPBHHD^bLbfbTQbRCNV]MMT@B@@@","coordinates":"!Bql@{eFAZfMMjxNbl@HDSzN@UYc?xMF@UxATDuNxE"},"jcampURL":"./jcamp/154195.jdx","meta":{"mw":275.15852,"mf":"C10H8N2OCl2S","em":273.973437,"unsaturation":null,"rn":"953408-88-3","mfcd":"MFCD09879910"}},{"smiles":"B3(C1(=CC2(=C(C=C1)N(C)CC2)))(OC(C(O3)(C)C)(C)C)","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indoline","1-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolin"],"ocl":{"idCode":"flu`b@@`Xb`rQRJJVEJYKCKNCFjjh@JjH@@","coordinates":"!BT?[nLzUCHviVcJMyOJTcZnwm?Mk~dpHe?LW~DpC~?BW~d?zS"},"jcampURL":"./jcamp/154201.jdx","meta":{"mw":259.15568,"mf":"C15H22NO2B","em":259.174359,"unsaturation":null,"rn":"934570-43-1","mfcd":"MFCD09879913","mpLow":"80"}},{"smiles":"C=1(N=CC(=NC=1C)N2(CCCC(C2)C=O))","solvent":"CDCl3","nucleus":"1H","names":["1-(6-methylpyrazin-2-yl)piperidine-3-carbaldehyde"],"ocl":{"idCode":"foAq@@JRLAIYV{VXHufjj@B`@@","coordinates":"!BR@IH_X`B?k|h_Xb}R@I~ota}?`AH@dbB?`AH_P"},"jcampURL":"./jcamp/154207.jdx","meta":{"mw":205.2601,"mf":"C11H15N3O","em":205.121512,"unsaturation":6}},{"smiles":"C=1(N=CC(=NC=1C)N2(CCCC(C2)CN))","solvent":"CDCl3","nucleus":"1H","names":["[1-(6-methylpyrazin-2-yl)piperid-3-yl]methylamine"],"ocl":{"idCode":"foAH@@@Xd{IEEEDUhZRtXHJbjb@@","coordinates":"!BMpIH@c]}?`C~@Da}UpI~otbBmwwW__z?MpHw_P"},"jcampURL":"./jcamp/154213.jdx","meta":{"mw":206.29192,"mf":"C11H18N4","em":206.153146,"unsaturation":5}},{"smiles":"C1(=C(C(=C(C(=C1(F))F)F)F)F)(OC(C3(CCCN(C2(=NC(=CN=C2)C))C3))=O)","solvent":"CDCl3","nucleus":"1H","names":["pentafluorophenyl","1-(6-methylpyrazin-2-yl)piperidine-3-carboxylate"],"ocl":{"idCode":"fmwpb`HuGjpI@d`rPEHJdDfYn[e[m[ddeGNBHbijj`@b@@@","coordinates":"!BR@O~ox`BMwuH_Wx@RGu~ot`BbOrH@x`B_`AH@xc|_g~H_Xb}R@I~_xa}?`AH?D`B@PBHoP"},"jcampURL":"./jcamp/154219.jdx","meta":{"mw":387.30716,"mf":"C17H14N3O2F5","em":387.100617,"unsaturation":10}},{"smiles":"C=2(N=CC(N1(CCCC(C1)CNC))=NC=2C)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-[1-(6-methylpyrazin-2-yl)piperid-3-yl]methylamine","N-Methyl-[1-(6-methylpyrazin-2-yl)piperid-3-yl]methylamin"],"ocl":{"idCode":"f`qH@@@Xd{IEEEDUhURVcAATUUD@@","coordinates":"!BMpIH@c]}?`C~@Da}UpI~otbBmwwW__z?MpHw_S\\B"},"jcampURL":"./jcamp/154225.jdx","meta":{"mw":220.3188,"mf":"C12H20N4","em":220.168796,"unsaturation":5,"rn":"941716-84-3","mfcd":"MFCD09879920"}},{"smiles":"N1(C(=NC=C1)C)(C2(=CC=C(C=C2)I))","solvent":"CDCl3","nucleus":"1H","names":["1-(4-iodophenyl)-2-methyl-1H-imidazole","1-(4-Iodphenyl)-2-methyl-1H-imidazol"],"ocl":{"idCode":"dk]@`NTJqIe]fZYS`@jYH@@","coordinates":"!B@PAH?K\\B@PC~@K\\B?`AgKA`lFfCoyVU`"},"jcampURL":"./jcamp/154231.jdx","meta":{"mw":284.09546,"mf":"C10H9N2I","em":283.981046,"unsaturation":7,"rn":"179420-75-8","mfcd":"MFCD09261230","mpLow":"137","mpHigh":"138"}},{"smiles":"C1(CSCCC1(C(Cl)=O))","solvent":"CDCl3","nucleus":"1H","names":["tetrahydrothiopyran-4-carbonyl","chloride","tetrahydrothiopyran-4-carbonyl chloride","Tetrahydrothiopyran-4-carbonylchlorid"],"ocl":{"idCode":"didHPDBHDHR[e^FZjh@@","coordinates":"!BRGuH@oz?bOvw?_y??g~w_P"},"jcampURL":"./jcamp/154237.jdx","meta":{"mw":164.65546,"mf":"C6H9OClS","em":164.006262,"unsaturation":null,"rn":"121654-84-0","mfcd":"MFCD09879922"}},{"smiles":"C1(CSCCC1(C(OC)=O))","solvent":"CDCl3","nucleus":"1H","names":["methyl","tetrahydrothiopyran-4-carboxylate"],"ocl":{"idCode":"deTD`ND@aJUvrjjij@@","coordinates":"!Bb@Jw@ox@?`Bw?Oz@R@Hw@c]}"},"jcampURL":"./jcamp/154243.jdx","meta":{"mw":160.23628,"mf":"C7H12O2S","em":160.0558,"unsaturation":null}},{"smiles":"C1(CSCCC1(CNC))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl(tetrahydrothiopyran-4-yl)methylamine","N-Methyl(tetrahydrothiopyran-4-yl)methylamin"],"ocl":{"idCode":"dif@`N@HRe]Rjjjh@@","coordinates":"!Bb@Jw@ox@?`Bw?Oz@MpHw_P"},"jcampURL":"./jcamp/154249.jdx","meta":{"mw":145.2691,"mf":"C7H15NS","em":145.092519,"unsaturation":null,"rn":"950603-22-2","mfcd":"MFCD09879924"}},{"smiles":"C=1(C(C(=O)O)=CC=CN=1)(OC=2(C=C3(OCOC3(=CC=2))))","solvent":"DMSO","nucleus":"1H","names":["2-(1,3-benzodioxol-5-yloxy)nicotinic","acid"],"ocl":{"idCode":"fluaP@N@PsrTfye^umDipXiZBB@BJB@@","coordinates":"!B?aL]IPHe?iO|Vflu?BTBI]lJ@ek}I_yl_Ui}Vote@Vq}Vg|A"},"jcampURL":"./jcamp/154255.jdx","meta":{"mw":259.21646,"mf":"C13H9NO5","em":259.048074,"unsaturation":10}},{"smiles":"N2(C=1(C=CC(=CC=1)N))(CCOCC2)","solvent":"CDCl3","nucleus":"1H","names":["4-morpholinoaniline","4-Morpholinoanilin","N-(4-Aminophenyl)-morpholin"],"ocl":{"idCode":"dk]H@JLDiWYWJevjh@J@@","coordinates":"!B?g~w?G]}mwvw?K]}@W~w?K_}]wvw?G^}"},"jcampURL":"./jcamp/154261.jdx","meta":{"mw":178.23416,"mf":"C10H14N2O","em":178.110613,"unsaturation":5,"rn":"2524-67-6","mfcd":"MFCD00006169","mpLow":"130","mpHigh":"131"}},{"smiles":"C1([N+]([O-])=O)(=CC(C)=C(C=C1N)C)","solvent":"CDCl3","nucleus":"1H","names":["4,5-dimethyl-2-nitroaniline"],"ocl":{"idCode":"dcMDAHXDbTyInYuFV``J@@","coordinates":"!BRGw~ox`B?`BH_S\\Bb@JH@ha}RGuH@`"},"jcampURL":"./jcamp/154267.jdx","meta":{"mw":166.1794,"mf":"C8H10N2O2","em":166.074228,"unsaturation":5}},{"smiles":"S(Cl)(C=1(C=CC2(=C(C=1)CCO2)))(=O)=O","solvent":"CDCl3","nucleus":"1H","names":["2,3-dihydro-1-benzofuran-5-sulfonyl","chloride","2,3-dihydro-1-benzofuran-5-sulfonyl chloride","2,3-Dihydro-1-benzofuran-5-sulfonsäurechlorid"],"ocl":{"idCode":"dk\\LPDsPbHBLbdLRTrF]NV@Bh`@","coordinates":"!BbDH[iOC|bOvH@oy?rGvH?Wy?xFi`i\\rg"},"jcampURL":"./jcamp/154273.jdx","meta":{"mw":218.65958,"mf":"C8H7O3ClS","em":217.980442,"unsaturation":null,"rn":"115010-11-2","mfcd":"MFCD02677703","mpLow":"84","mpHigh":"85"}},{"smiles":"C=12(C=C(I)C=CC=1OCCO2)","solvent":"CDCl3","nucleus":"1H","names":["6-iodo-2,3-dihydro-1,4-benzodioxine"],"ocl":{"idCode":"dmLD`FdJqIe[VneX@bh`@","coordinates":"!BbOuH?Oy?bOuH?Xc|?g~H?Xc}?g|"},"jcampURL":"./jcamp/154279.jdx","meta":{"mw":262.04158,"mf":"C8H7O2I","em":261.949078,"unsaturation":5}},{"smiles":"S1(C(C)=NC(C=O)=C1)","solvent":"CDCl3","nucleus":"1H","names":["2-methyl-1,3-thiazole-4-carbaldehyde","2-Methyl-1,3-thiazol-4-carboxaldehyd"],"ocl":{"idCode":"daFH`Lx@cIEDUeTsL@@","coordinates":"!BfJqgkFV`XFWjhELX_{D"},"jcampURL":"./jcamp/154285.jdx","meta":{"mw":127.1667,"mf":"C5H5NOS","em":127.009184,"unsaturation":null,"rn":"20949-84-2","mfcd":"MFCD06655197","mpLow":"56","mpHigh":"58"}},{"smiles":"S1(C(C)=NC(CNC)=C1)","solvent":"CDCl3","nucleus":"1H","names":["N,2-dimethyl-(1,3-thiazol-4-yl)methylamine","N,2-Dimethyl-(1,3-thiazol-4-yl)-methylamin"],"ocl":{"idCode":"die@`Lx@cIEDTljfZh@@","coordinates":"!BZJsgkAT`XNWjHELX_sGSF@"},"jcampURL":"./jcamp/154291.jdx","meta":{"mw":142.2254,"mf":"C6H10N2S","em":142.056468,"unsaturation":null,"rn":"144163-81-5","mfcd":"MFCD06738964"}},{"smiles":"C1(=CC=C2(SC(=NC2(=C1))C=O))","solvent":"CDCl3","nucleus":"1H","names":["1,3-benzothiazole-2-carbaldehyde","1,3-Benzothiazol-2-carboxaldehyd"],"ocl":{"idCode":"dmNH`Jd@aJYewJEZA`R@@","coordinates":"!BjDrWSNW@@MejpM?eEO`T~OlT@Ed"},"jcampURL":"./jcamp/154297.jdx","meta":{"mw":163.1997,"mf":"C8H5NOS","em":163.009184,"unsaturation":null,"rn":"6639-57-2","mfcd":"MFCD00526215","mpLow":"74","mpHigh":"76"}},{"smiles":"C=1(C2(=NSN=C2(C=C(C=1)N)))","solvent":"DMSO","nucleus":"1H","names":["2,1,3-benzothiadiazol-5-amine"],"ocl":{"idCode":"dew@`HRPBDiUUpnFeiZ`@","coordinates":"!B\\r`su{}U_~iOoH}Cc|OO_D}|"},"jcampURL":"./jcamp/154303.jdx","meta":{"mw":151.1927,"mf":"C6H5N3S","em":151.020417,"unsaturation":null}},{"smiles":"N1(N=C(C)C=C1(CO))(C)","solvent":"CDCl3","nucleus":"1H","names":["(1,3-dimethyl-1H-pyrazol-5-yl)methanol","(1,3-Dimethyl-1H-pyrazol-5-yl)-methanol"],"ocl":{"idCode":"dieH@LhLbTTQkjfjP@","coordinates":"!BABm`FabSzf@XkOy?@OxlF@"},"jcampURL":"./jcamp/154309.jdx","meta":{"mw":126.1584,"mf":"C6H10N2O","em":126.079313,"unsaturation":3,"rn":"57012-20-1","mfcd":"MFCD02682037","mpLow":"52","mpHigh":"54"}},{"smiles":"C=1(C=CC(=CC=1)N2(CCOCC2))(CNC)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-(4-morpholin-4-ylbenzyl)amine"],"ocl":{"idCode":"foAQ@@JV@eJ{JzdhkUUP@UP@@","coordinates":"!B?k~w`m_}M?uw@m_}_g~w`c\\CMpNw`c_}mxHw?P"},"jcampURL":"./jcamp/154315.jdx","meta":{"mw":206.28792,"mf":"C12H18N2O","em":206.141913,"unsaturation":5}},{"smiles":"C2(=CC=CC(C1(=NC=C(C=C1)N))=C2)","solvent":"CDCl3","nucleus":"1H","names":["6-phenylpyrid-3-ylamine","6-Phenylpyrid-3-ylamin"],"ocl":{"idCode":"dk]@@@gIEDhddZGSB@B@@@@","coordinates":"!BR@KW@la}_hA~`DbB@W?W@c_|RGuH__z?"},"jcampURL":"./jcamp/154321.jdx","meta":{"mw":170.2144,"mf":"C11H10N2","em":170.084398,"unsaturation":8,"rn":"126370-67-0","mfcd":"MFCD04114197","mpLow":"101","mpHigh":"106"}},{"smiles":"C=2(C(N1(CCOCC1))=CC=CC=2)(C(OC3(=C(C(=C(C(=C3F)F)F)F)F))=O)","solvent":"CDCl3","nucleus":"1H","names":["pentafluorophenyl","2-morpholinobenzoate","pentafluorophenyl 2-morpholinobenzoate","2-Morpholinobenzoesäurepentafluorphenylester"],"ocl":{"idCode":"fegab`HzmLD`RPYHBdERBSLw_msKNIYZN\\DQESAAQTD@@","coordinates":"!BP[?H`?\\}BLIAo}^|P[?H`w_]]}uAo|bC|HHAo|bCC}tHPlE?@[?H`sz@muvHp`cBwh@"},"jcampURL":"./jcamp/154327.jdx","meta":{"mw":373.27628,"mf":"C17H12NO3F5","em":373.073734,"unsaturation":10,"rn":"906352-59-8","mfcd":"MFCD09025824","mpLow":"87","mpHigh":"90"}},{"smiles":"C2(=CC(=NC(N1(CCCC1))=C2)CN)","solvent":"CDCl3","nucleus":"1H","names":["(6-pyrrolidin-1-ylpyrid-2-yl)methylamine"],"ocl":{"idCode":"dk_@@@qTifYuj]LHJbh`@","coordinates":"!BbGrw@hb}@PC~@K_}ck|ptk\\BmpK@FYP{"},"jcampURL":"./jcamp/154333.jdx","meta":{"mw":177.2501,"mf":"C10H15N3","em":177.126597,"unsaturation":5}},{"smiles":"C2(=C(N1(CCCC1))N=C(C#N)C=C2)","solvent":"CDCl3","nucleus":"1H","names":["6-pyrrolidin-1-ylpyridine-2-carbonitrile","6-Pyrrolidin-1-ylpyridin-2-carbonitril"],"ocl":{"idCode":"dk_@@@sdee[mX]O`BJh`@","coordinates":"!Bb@JH@`c}_`BH@``BbGw~`C@rSk}Tn|BY"},"jcampURL":"./jcamp/154339.jdx","meta":{"mw":173.21834,"mf":"C10H11N3","em":173.095297,"unsaturation":7,"rn":"160017-13-0","mfcd":"MFCD09064948","mpLow":"73","mpHigh":"74"}},{"smiles":"C2(=CC(=NC(N1(CCCC1))=C2)CNC)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-[(6-pyrrolidin-1-ylpyridin-2-yl)methyl]amine","N-Methyl-N-[(6-pyrrolidin-1-ylpyridin-2-yl)-methyl]-amin"],"ocl":{"idCode":"dg@@@qTifYuzgSBBhjb@@","coordinates":"!BbGrw@hb}@PC~@K_}ck|ptk\\BmpK@FYP{m?t"},"jcampURL":"./jcamp/154345.jdx","meta":{"mw":191.27698,"mf":"C11H17N3","em":191.142247,"unsaturation":5,"rn":"884507-14-6","mfcd":"MFCD09025832","bpLow":"118","bpHigh":120,"bpPressure":0.38}},{"smiles":"N1(C(C(=O)O)=CC=2(SC=CC1=2))","solvent":"DMSO","nucleus":"1H","names":["4H-thieno[3,2-b]pyrrole-5-carboxylic","acid","4H-thieno[3,2-b]pyrrole-5-carboxylic acid","4H-Thieno[3,2-b]pyrrol-5-carbonsäure"],"ocl":{"idCode":"dmND`FePBLdTRQTrfzfYfh@@","coordinates":"!By}OhT~j__?yegv]SyY|_yYd?^uP"},"jcampURL":"./jcamp/154351.jdx","meta":{"mw":167.1877,"mf":"C7H5NO2S","em":167.004099,"unsaturation":null,"rn":"39793-31-2","mfcd":"MFCD07368542","mpLow":"180"}},{"smiles":"C=1(C=CC(=CC=1)CO)(C=2(C=CC=NC=2))","solvent":"CDCl3","nucleus":"1H","names":["(4-pyrid-3-ylphenyl)methanol","(4-Pyrid-3-ylphenyl)-methanol"],"ocl":{"idCode":"dg~H@MAIYWYUnNz@B@@@@","coordinates":"!BbKuH?@D@BKuH_Da|bKwH?Hb}@XBH_Ha|@P@"},"jcampURL":"./jcamp/154357.jdx","meta":{"mw":185.22534,"mf":"C12H11NO","em":185.084064,"unsaturation":8,"rn":"217189-04-3","mfcd":"MFCD04116293","mpLow":"106","mpHigh":"107"}},{"smiles":"C2(=C(C=CC(C=1(SC=CN=1))=C2)CO)","solvent":"CDCl3","nucleus":"1H","names":["[4-(1,3-thiazol-2-yl)phenyl]methanol","[4-(1,3-Thiazol-2-yl)-phenyl]-methanol"],"ocl":{"idCode":"dk^H`LL@aJY{W\\jUid@J`@@","coordinates":"!BMwpDuD[@mwvMlHE?uwrwoW]}M?rOOU_\\"},"jcampURL":"./jcamp/154363.jdx","meta":{"mw":191.25346,"mf":"C10H9NOS","em":191.040484,"unsaturation":null,"rn":"454678-91-2","mfcd":"MFCD09064950","mpLow":"94","mpHigh":"97"}},{"smiles":"O1(C(=CC(=C1C=2(C=CC=CC=2))CN)C)","solvent":"CDCl3","nucleus":"1H","names":["(5-methyl-2-phenyl-3-furyl)methylamine","(5-Methyl-2-phenyl-3-furyl)-methylamin"],"ocl":{"idCode":"dg~H@CCIEEEDTdU[]RpPQ@@@","coordinates":"!BIzrXkM_}faCeDAAeMxK~_yMXuwvw_S|q?g|"},"jcampURL":"./jcamp/154369.jdx","meta":{"mw":187.24122,"mf":"C12H13NO","em":187.099714,"unsaturation":7,"rn":"771572-29-3","mfcd":"MFCD06213531"}},{"smiles":"C=2(C(=CC(N1(CCSCC1))=NC=2)C(OC)=O)","solvent":"CDCl3","nucleus":"1H","names":["methyl","2-thiomorpholin-4-ylisonicotinate","methyl 2-thiomorpholin-4-ylisonicotinate","2-Thiomorpholin-4-ylisonicotinsäuremethylester"],"ocl":{"idCode":"f`qPb@J\\lx@PeJ{JoYJJuUT@Du@@@","coordinates":"!BbCvA`Lc|RGrA`Dc|bKtA@Dc|ROrA@@F@ROrw`c_}"},"jcampURL":"./jcamp/154375.jdx","meta":{"mw":238.31016,"mf":"C11H14N2O2S","em":238.077598,"unsaturation":null,"rn":"898289-26-4","mfcd":"MFCD09064957","mpLow":"39","mpHigh":"41"}},{"smiles":"C1(CC(CCO1)OC2(=CC=CC=C2C(Cl)=O))","solvent":"CDCl3","nucleus":"1H","names":["2-(tetrahydropyran-4-yloxy)benzoyl","chloride"],"ocl":{"idCode":"f`qAb@DL|BHR[fU{TRg^fBBJjH@@","coordinates":"!BRGuH@oz?RGtw_T`B_k?~_xa}Mww~otc|RGuH?T`B"},"jcampURL":"./jcamp/154381.jdx","meta":{"mw":240.68522,"mf":"C12H13O3Cl","em":240.055322,"unsaturation":6}},{"smiles":"C1(OCCC(C1)OC2(=CC=CC=C2C=O))","solvent":"CDCl3","nucleus":"1H","names":["2-(tetrahydropyran-4-yloxy)benzaldehyde"],"ocl":{"idCode":"foAA`@@T\\dlroZ|eYsAAEUD@@","coordinates":"!BRGw~ota}MwuH@gz??g~H_S]}?k}H?Da}ROuH@`"},"jcampURL":"./jcamp/154387.jdx","meta":{"mw":206.24016,"mf":"C12H14O3","em":206.094295,"unsaturation":6}},{"smiles":"C=1(C=CC(=CC=1)C=O)(OC2(CCOCC2))","solvent":"CDCl3","nucleus":"1H","names":["4-(tetrahydropyran-4-yloxy)benzaldehyde","4-(Tetrahydropyran-4-yloxy)-benzaldehyd"],"ocl":{"idCode":"foAA`@@B\\dlkkJlyYs@AUUD@@","coordinates":"!BRGuH@ha}?`AH@d`B?hAH@da}bOs~Ota}bGu~op"},"jcampURL":"./jcamp/154393.jdx","meta":{"mw":206.24016,"mf":"C12H14O3","em":206.094295,"unsaturation":6,"rn":"215460-40-5","mfcd":"MFCD09064964","mpLow":"95","mpHigh":"96"}},{"smiles":"C=2(C=CC(C1(=CC=C(C=C1)C#N))=NC=2)(C(F)(F)F)","solvent":"CDCl3","nucleus":"1H","names":["4-[5-(trifluoromethyl)pyrid-2-yl]benzonitrile","4-[5-(Trifluormethyl)-pyrid-2-yl]-benzonitril"],"ocl":{"idCode":"fdyPC@NQAHHdLRFQRFIKJIKHTg^j`@`@l@@@","coordinates":"!B_K]|]pa|]xO~_s_|mwvw_[\\BMww~_s\\BM?uw_W_|m?tw_P"},"jcampURL":"./jcamp/154399.jdx","meta":{"mw":248.20658,"mf":"C13H7N2F3","em":248.056132,"unsaturation":10,"rn":"892501-99-4","mfcd":"MFCD09064969","mpLow":"123","mpHigh":"124"}},{"smiles":"C=1(C=CC(=CC=1)CO)(CN2(CCN(CCC2)C))","solvent":"CDCl3","nucleus":"1H","names":["{4-[(4-methylperhydro-1,4-diazepin-1-yl)methyl]phenyl}methanol","{4-[(4-Methylperhydro-1,4-diazepin-1-yl)-methyl]-phenyl}-methanol"],"ocl":{"idCode":"fhiQ@@IN@dlkkJjscoT@EUUQ@@@","coordinates":"!BRGuH@ha}?`AH@d`B?`AH@da}D[}hGDRkXJW@mhjoGN\\"},"jcampURL":"./jcamp/154405.jdx","meta":{"mw":234.34168,"mf":"C14H22N2O","em":234.173213,"unsaturation":5,"rn":"884507-50-0","mfcd":"MFCD09064973","bpLow":"190","bpHigh":200,"bpPressure":2}},{"smiles":"C=2(C=CN=C(C1(=CC=C(C=C1)C=O))N=2)","solvent":"CDCl3","nucleus":"1H","names":["4-pyrimidin-2-ylbenzaldehyde","4-Pyrimidin-2-ylbenzaldehyd"],"ocl":{"idCode":"dg}H@ITDee]eVx{X@H@@@@","coordinates":"!BbKwH_@a}@PAH_Hc|@PBH_@a}@PAH?Dc|@P@"},"jcampURL":"./jcamp/154411.jdx","meta":{"mw":184.19752,"mf":"C11H8N2O","em":184.063663,"unsaturation":9,"rn":"77232-38-3","mfcd":"MFCD08056282","mpLow":"108","mpHigh":"109"}},{"smiles":"C=1(C(=CC(=CC=1)C(=O)O)C=2(N=CC=CN=2))","solvent":"DMSO","nucleus":"1H","names":["3-pyrimidin-2-ylbenzoic","acid","3-pyrimidin-2-ylbenzoic acid","3-Pyrimidin-2-ylbenzoesäure"],"ocl":{"idCode":"foAP`@EZ@aInUnuyJsf`B@@@@@","coordinates":"!B@[~w@pa}b@K~_ta}b@NH@`E?bOu~@H`BB@I~`@"},"jcampURL":"./jcamp/154417.jdx","meta":{"mw":200.19652,"mf":"C11H8N2O2","em":200.058578,"unsaturation":9,"rn":"579476-26-9","mfcd":"MFCD05864812","mpLow":"180","mpHigh":"182"}},{"smiles":"C=1(C=CN=C(N=1)C2(=CC(=CC=C2)C=O))","solvent":"CDCl3","nucleus":"1H","names":["3-pyrimidin-2-ylbenzaldehyde","3-Pyrimidin-2-ylbenzaldehyd"],"ocl":{"idCode":"dg}H@ITDee[mVD{X@`@@@@","coordinates":"!BbOpH_P`B?g}H?Xa}bOs~oxa}?`BH?@c|?h@"},"jcampURL":"./jcamp/154423.jdx","meta":{"mw":184.19752,"mf":"C11H8N2O","em":184.063663,"unsaturation":9,"rn":"263349-22-0","mfcd":"MFCD08056283","mpLow":"98","mpHigh":"100"}},{"smiles":"S1(C(=C(CNC)C=C1)Br)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-(2-bromothien-3-yl)methylamine","N-Methyl-(2-bromthien-3-yl)-methylamin"],"ocl":{"idCode":"dif@PNCDPHrJIPhjiji@@","coordinates":"!BhKhXTqi`FBp@?iNXosFSf@"},"jcampURL":"./jcamp/154429.jdx","meta":{"mw":206.10652,"mf":"C6H8NBrS","em":204.95608,"unsaturation":null,"rn":"331766-69-9","mfcd":"MFCD09064982"}},{"smiles":"B3(C1(=C(C=CC(C(F)(F)F)=C1)N2(CCOCC2)))(OC(C(O3)(C)C)(C)C)","solvent":"CDCl3","nucleus":"1H","names":["4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)phenyl]morpholine","4-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluormethyl)-phenyl]-morpholin"],"ocl":{"idCode":"fi{a``MFlLD`bPqHJhLbdLRTrbbRRbbEHL\\cj`@jjjjjJ@@","coordinates":"!B_lAW@aSkrDI~PBb}RDIH`ja}odCH`b^lfNpAHFbCZi@exBcBrHHA@M?z`PB`^ba}"},"jcampURL":"./jcamp/154435.jdx","meta":{"mw":357.17862,"mf":"C17H23NO3BF3","em":357.172308,"unsaturation":null,"rn":"906352-77-0","mfcd":"MFCD09064984","mpLow":"118","mpHigh":"119"}},{"smiles":"C=1(C=C(C=CC=1OCCCN(C)C)C#N)","solvent":"CDCl3","nucleus":"1H","names":["4-[3-(dimethylamino)propoxy]benzonitrile","4-[3-(Dimethylamino)-propoxy]-benzonitril"],"ocl":{"idCode":"do}H@E\\DieUugihHHjl@@","coordinates":"!BmwvH_[\\B?g~H@k_}mwvH__y?b@Jw?X`C?hBw?P"},"jcampURL":"./jcamp/154441.jdx","meta":{"mw":204.27204,"mf":"C12H16N2O","em":204.126263,"unsaturation":6,"rn":"146440-15-5","mfcd":"MFCD09064993"}},{"smiles":"N1(N=C(C=C1)C2(=CC=CC(=C2)C(O)=O))(C)","solvent":"DMSO","nucleus":"1H","names":["3-(1-methyl-1H-pyrazol-3-yl)benzoic","acid","3-(1-methyl-1H-pyrazol-3-yl)benzoic acid","3-(1-Methyl-1H-pyrazol-3-yl)-benzoesäure"],"ocl":{"idCode":"foAP`@EF@aInUnuyHuf`BFfH@@","coordinates":"!B?c~w_Xa}rHHA_ta}bGux~gz?n@lJdB`|`NGPmP"},"jcampURL":"./jcamp/154447.jdx","meta":{"mw":202.2124,"mf":"C11H10N2O2","em":202.074228,"unsaturation":8,"rn":"906352-85-0","mfcd":"MFCD09065006","mpLow":"167","mpHigh":"169"}},{"smiles":"N1(N=CC=C1(C(=O)O))(C)","solvent":"DMSO","nucleus":"1H","names":["1-methyl-1H-pyrazole-5-carboxylic","acid"],"ocl":{"idCode":"dieD@BXDR[fVEjZd@@","coordinates":"!BilA{UF@ZFIOjXAbl?g|@?`"},"jcampURL":"./jcamp/154453.jdx","meta":{"mw":126.11464,"mf":"C5H6N2O2","em":126.042928,"unsaturation":4}},{"smiles":"N1(N=CC=C1(C(=O)Cl))(C)","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-1H-pyrazole-5-carbonyl","chloride"],"ocl":{"idCode":"dieH`BY@bDfyeaffi@@","coordinates":"!BABnYwv@ZFIOjXAbl?g|@?`"},"jcampURL":"./jcamp/154459.jdx","meta":{"mw":144.5607,"mf":"C5H5N2OCl","em":144.00904,"unsaturation":4}},{"smiles":"S2(C=C(N=C2(C1(=CC=C(C=C1)Cl)))CCl)","solvent":"CDCl3","nucleus":"1H","names":["4-(chloromethyl)-2-(4-chlorophenyl)-1,3-thiazole","4-(Chlormethyl)-2-(4-chlorphenyl)-1,3-thiazol"],"ocl":{"idCode":"dg~@pIBHDHnHRYWY]iev@BfjD@@","coordinates":"!BG~jYpGlkGqkozklkGqigd~U`Yzq??eLXosD"},"jcampURL":"./jcamp/154465.jdx","meta":{"mw":244.14458,"mf":"C10H7NCl2S","em":242.967623,"unsaturation":null,"rn":"17969-22-1","mfcd":"MFCD00047057","mpLow":"78","mpHigh":"79"}},{"smiles":"S1(C(C(=O)OC)=C(C(=C1Br)Br)O)","solvent":"DMSO","nucleus":"1H","names":["methyl","4,5-dibromo-3-hydroxythiophene-2-carboxylate","methyl 4,5-dibromo-3-hydroxythiophene-2-carboxylate","4,5-Dibrom-3-hydroxythiophen-2-carbonsäuremethylester"],"ocl":{"idCode":"dcLLpAePqDBJqLbbTVTIMSUSR@@","coordinates":"!BGqigd~U`YzplFG?~GvUSFIg_^uP_YP"},"jcampURL":"./jcamp/154471.jdx","meta":{"mw":315.96876,"mf":"C6H4O3Br2S","em":313.824787,"unsaturation":null,"rn":"96232-71-2","mfcd":"MFCD00052082","mpLow":"129","mpHigh":"131"}},{"smiles":"C=1(C(=O)O)(C(=NC=CC=1)OC)","solvent":"DMSO","nucleus":"1H","names":["2-methoxynicotinic","acid","2-methoxynicotinic acid","2-Methoxynicotinsäure"],"ocl":{"idCode":"dmvL@NAFR[fUEV```@@","coordinates":"!B@W|w_Xa}?g?H@k]}rGvH_]]|b@H"},"jcampURL":"./jcamp/154477.jdx","meta":{"mw":153.13658,"mf":"C7H7NO3","em":153.042594,"unsaturation":5,"rn":"16498-81-0","mfcd":"MFCD00085110","mpLow":"148","mpHigh":"149"}},{"smiles":"S2(C(C=1(C=CC(=CC=1)C(F)(F)F))=NC(=C2(CBr))C)","solvent":"CDCl3","nucleus":"1H","names":["5-(bromomethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole"],"ocl":{"idCode":"fdy`B`F@qLAGi@LaFPrIQJHqIYRTXZuSU@AUH@@","coordinates":"!BABm`FabSzf@Xk@C~Tqa`YXQTim}`Y^Ceim}`yPQTim|^@@"},"jcampURL":"./jcamp/154483.jdx","meta":{"mw":336.17446,"mf":"C12H9NBrF3S","em":334.959114,"unsaturation":null}},{"smiles":"C(C1(CCNCC1))(C)(C)C.Cl","solvent":"DMSO","nucleus":"1H","names":["4-(tert-butyl)piperidine","hydrochloride","4-(tert-butyl)piperidine hydrochloride","4-(tert.-Butyl)-piperidin Hydrochlorid"],"ocl":{"idCode":"dmV@`HBHPYWZijjjh@@","coordinates":"!BqhgW@d`B@TA~`D`B?h@@@[y@wtD"},"jcampURL":"./jcamp/154489.jdx","meta":{"mw":177.7178,"mf":"C9H20NCl","em":177.128426,"unsaturation":0,"rn":"69682-13-9","mfcd":"MFCD05865119","mpLow":"302","mpHigh":"303"}},{"smiles":"N1(C=NC=C1)(CCC(O)=O)","solvent":"DMSO","nucleus":"1H","names":["3-(1H-imidazol-1-yl)propanoic","acid","3-(1H-imidazol-1-yl)propanoic acid","3-(1H-Imidazol-1-yl)-propionsäure"],"ocl":{"idCode":"deUD@JDDR[VTYZje`@","coordinates":"!B?g~w?Xc}bOs~@AblYzseXNi`"},"jcampURL":"./jcamp/154495.jdx","meta":{"mw":140.14152,"mf":"C6H8N2O2","em":140.058578,"unsaturation":4,"rn":"18999-45-6","mfcd":"MFCD02731119","mpLow":"147","mpHigh":"149"}},{"smiles":"C=3(N=CN=C2(SC(C1(=CC=CC=C1))=CC2=3))(Cl)","solvent":"CDCl3","nucleus":"1H","names":["4-chloro-6-phenylthieno[2,3-d]pyrimidine"],"ocl":{"idCode":"f`iPA@D\\ADBBLbbTRQTRUNBd{t@QL@A@@@","coordinates":"!B?g?W_Tb}?k?~Oq@ZRKtPiZpgPOzBRHKWPOy@?`KW"},"jcampURL":"./jcamp/154501.jdx","meta":{"mw":246.72058,"mf":"C12H7N2ClS","em":246.001845,"unsaturation":null}},{"smiles":"C1(=C(C=C2(C(=C1)N=CO2))N)","solvent":"DMSO","nucleus":"1H","names":["6-Amino-benzoxazole"],"ocl":{"idCode":"deuH@JdDie]rnF`PJ@@","coordinates":"!BGqhlFOx@MwuSFC\\BMpHw_S]}"},"jcampURL":"./jcamp/154507.jdx","meta":{"mw":134.13764,"mf":"C7H6N2O","em":134.048013,"unsaturation":6}},{"smiles":"C=1(C=C(CS(Cl)(=O)=O)C=C(F)C=1)","solvent":"CDCl3","nucleus":"1H","names":["(3-fluorophenyl)methanesulfonyl","chloride","(3-fluorophenyl)methanesulfonyl chloride","(3-Fluorphenyl)-methansulfonylchlorid"],"ocl":{"idCode":"dcLDpDpHb@aYCHiBhdiNrt@P@@","coordinates":"!BRGudzqokRHKH_PE?RHIH_Ta}?k~H@`"},"jcampURL":"./jcamp/154513.jdx","meta":{"mw":208.63964,"mf":"C7H6O2ClFS","em":207.976105,"unsaturation":null,"rn":"24974-72-9","mfcd":"MFCD04117456","mpLow":"39","mpHigh":"41"}},{"smiles":"C=1(C(=CC(NC=1)=O)I)","solvent":"DMSO","nucleus":"1H","names":["4-iodo-2-pyridone","4-Iod-2-pyridone"],"ocl":{"idCode":"daFH`NXJqIeZnfeh@@","coordinates":"!B?g}w?Tc}?g?~_{_}BOt"},"jcampURL":"./jcamp/154519.jdx","meta":{"mw":220.99276,"mf":"C5H4NOI","em":220.933762,"unsaturation":4,"rn":"858839-90-4","mfcd":"MFCD09702419","mpLow":"186","mpHigh":"188"}},{"smiles":"S(Cl)(CC1(=CC(=CC=C1)C#N))(=O)=O","solvent":"CDCl3","nucleus":"1H","names":["3-cyanobenzylsulfonyl","chloride","3-cyanobenzylsulfonyl chloride","3-Cyanbenzylsulfonylchlorid"],"ocl":{"idCode":"dknDPCS@bHBLbdJbRfgYZ@Hp@@","coordinates":"!BBKvdfyn[BCrHP?{_bCrH_\\aC?g?H@gz?"},"jcampURL":"./jcamp/154525.jdx","meta":{"mw":215.65964,"mf":"C8H6NO2ClS","em":214.980776,"unsaturation":null,"rn":"56106-01-5","mfcd":"MFCD09046692","mpLow":"100","mpHigh":"102"}},{"smiles":"C(C1(=C(N)C=NC=C1))(F)(F)F","solvent":"CDCl3","nucleus":"1H","names":["4-(trifluoromethyl)pyridin-3-amine","4-(Trifluormethyl)-pyridin-3-amin"],"ocl":{"idCode":"dmu@pNTIAICICHiCEEiVjB@@@","coordinates":"!Biro~tF\\t_k|w_Xa}MpK~_?y?RGt"},"jcampURL":"./jcamp/154531.jdx","meta":{"mw":162.1137,"mf":"C6H5N2F3","em":162.040482,"unsaturation":4,"rn":"175204-80-5","mfcd":"MFCD00173960","mpLow":"55","mpHigh":"56"}},{"smiles":"N1(C=C(C(C=O)=N1)Cl)(C)","solvent":"CDCl3","nucleus":"1H","names":["4-chloro-1-methyl-1H-pyrazole-3-carbaldehyde","4-Chlor-1-methyl-1H-pyrazol-3-carboxaldehyd"],"ocl":{"idCode":"dieH`B[`bDfYtfiZZ@@","coordinates":"!BTv]??nh_yQ}SFF^SosG~_p"},"jcampURL":"./jcamp/154537.jdx","meta":{"mw":144.5607,"mf":"C5H5N2OCl","em":144.00904,"unsaturation":4,"rn":"175204-81-6","mfcd":"MFCD00103234","mpLow":"82"}},{"smiles":"N=1(C(CO)=CC=CC=1C)","solvent":"CDCl3","nucleus":"1H","names":["(6-Methylpyridin-2-yl)methanol","(6-methylpyridin-2-yl)methanol","6-Methyl-2-pyridinmethanol","2-Hydroxymethyl-6-methylpyridine"],"ocl":{"idCode":"difH@LAIYV[j@B@@","coordinates":"!BbOuH?OC}?`AH?OBB?`BH_P"},"jcampURL":"./jcamp/154543.jdx","meta":{"mw":123.15446,"mf":"C7H9NO","em":123.068414,"unsaturation":4,"rn":"1122-71-0","mfcd":"MFCD00023520","mpLow":"32","mpHigh":"34","bpLow":"105\r\n107","bpHigh":108,"bpPressure":12}},{"smiles":"[N+](C=1(C(=CC(=CC=1)Cl)N))([O-])=O","solvent":"CDCl3","nucleus":"1H","names":["5-chloro-2-nitroaniline"],"ocl":{"idCode":"dmuDaFFUBHFU{HhdhUJz@Hf@@","coordinates":"!BMpJw__x@MpJw@g]}?`@w?Ox@}{t"},"jcampURL":"./jcamp/154551.jdx","meta":{"mw":172.5707,"mf":"C6H5N2O2Cl","em":172.003955,"unsaturation":5}},{"smiles":"C(=S)=NCC(C)C","solvent":"CDCl3","nucleus":"1H","names":["isobutyl","isothiocyanate","isobutyl isothiocyanate","Isobutylisothiocyanat"],"ocl":{"idCode":"gNxHD@aIUej`@","coordinates":"!BR@JH_X`BbGuH@oy?"},"jcampURL":"./jcamp/154558.jdx","meta":{"mw":115.19946,"mf":"C5H9NS","em":115.045569,"unsaturation":null,"rn":"591-82-2","mfcd":"MFCD00022062","bpLow":"160\r\n24","bpHigh":162,"bpPressure":760,"ndLow":1.498}},{"smiles":"C(=NC=1(C(=CC(=CC=1)CCCC)C))=O","solvent":"CDCl3","nucleus":"1H","names":["4-butyl-2-methylphenyl","isocyanate"],"ocl":{"idCode":"dg^H@DCHdhhdTdLk@PUP@@","coordinates":"!BROvH?Hc}?g}H?Da}mwvH?X`BuCTH@da}R@H"},"jcampURL":"./jcamp/154564.jdx","meta":{"mw":189.2571,"mf":"C12H15NO","em":189.115364,"unsaturation":6}},{"smiles":"C(=NC1(=CC(Cl)=CC=C1F))=S","solvent":"CDCl3","nucleus":"1H","names":["5-chloro-2-fluorophenyl","isothiocyanate","5-chloro-2-fluorophenyl isothiocyanate","5-Chlor-2-fluorphenylisothiocyanat"],"ocl":{"idCode":"dmv@pFBHfPTHRYVukh@ad@@","coordinates":"!BM?vw?Oy?m?vw?[_|?g~w?[_}M{p"},"jcampURL":"./jcamp/154570.jdx","meta":{"mw":187.62482,"mf":"C7H3NClFS","em":186.965874,"unsaturation":null,"rn":"247170-25-8","mfcd":"MFCD01313224"}},{"smiles":"N2(C=C(C(C1(=CC=CS1))=N2)C=O)","solvent":"CDCl3","nucleus":"1H","names":["3-(2-thienyl)-1H-pyrazole-4-carbaldehyde","3-(2-Thienyl)-1H-pyrazol-4-carboxaldehyd"],"ocl":{"idCode":"dcmH`FGPBLdTRaTITLuJtsP@@","coordinates":"!B_?xZXEMgyVAgKNh__?ygd~T_Tqb?LP"},"jcampURL":"./jcamp/154576.jdx","meta":{"mw":178.21464,"mf":"C8H6N2OS","em":178.020083,"unsaturation":null,"rn":"26033-27-2","mfcd":"MFCD02677688","mpLow":"102","mpHigh":"103"}},{"smiles":"C1(=C(C(C)=CC=C1)C)(C(=O)Cl)","solvent":"CDCl3","nucleus":"1H","names":["2,3-dimethylbenzene-1-carbonyl","chloride"],"ocl":{"idCode":"dmtH`DBHR[fVFY`HH@@","coordinates":"!BR@K~@Ha}bOs~oxa}@PBH__z?R@H"},"jcampURL":"./jcamp/154582.jdx","meta":{"mw":168.62246,"mf":"C9H9OCl","em":168.034192,"unsaturation":5}},{"smiles":"C1(=CC(S)=CC=C1F)(Cl)","solvent":"CDCl3","nucleus":"1H","names":["3-chloro-4-fluorobenzene-1-thiol","3-Chlor-4-fluorbenzol-1-thiol"],"ocl":{"idCode":"did@p@bBdABDfYun``H@@","coordinates":"!BMww~_s\\BJGtw_U]}U?pw@`"},"jcampURL":"./jcamp/154588.jdx","meta":{"mw":162.61476,"mf":"C6H4ClFS","em":161.970625,"unsaturation":null,"rn":"60811-23-6","mfcd":"MFCD00052938","bpLow":"70","bpPressure":2,"ndLow":1.5705,"ndHigh":"1.5735"}},{"smiles":"S(C1(=CC=C(C#N)C=C1))(=O)(=O)Cl","solvent":"CDCl3","nucleus":"1H","names":["4-cyanobenzene-1-sulfonyl","chloride","4-cyanobenzene-1-sulfonyl chloride","4-Cyanbenzol-1-sulfonsäurechlorid"],"ocl":{"idCode":"dcNDPMS@bHBLbdLRVPsK@AX@@","coordinates":"!BROskYJQdbGuH@`E?ROvH_Wz?RGvH_P"},"jcampURL":"./jcamp/154594.jdx","meta":{"mw":201.63276,"mf":"C7H4NO2ClS","em":200.965126,"unsaturation":null,"rn":"49584-26-1","mfcd":"MFCD00052337","mpLow":"109","mpHigh":"111"}},{"smiles":"C=1(C(=O)N)(C(=CC(=CC=1)C)N)","solvent":"DMSO","nucleus":"1H","names":["2-amino-4-methylbenzamide","2-Amino-4-methylbenzamid"],"ocl":{"idCode":"dmuH@DXDfygqehHB@@","coordinates":"!B_`Bw@h`B?`BH?[\\Bb@JH@hc}B@H"},"jcampURL":"./jcamp/154600.jdx","meta":{"mw":150.1804,"mf":"C8H10N2O","em":150.079313,"unsaturation":5,"rn":"39549-79-6","mfcd":"MFCD00221474","mpLow":"147","mpHigh":"148"}},{"smiles":"S1(C(=CC=C1(C(=O)O))C)","solvent":"DMSO","nucleus":"1H","names":["5-methyl-2-thiophenecarboxylic","acid"],"ocl":{"idCode":"didD`ND@aJYfJjef`@","coordinates":"!BE|qhsE?ezlCepBCeVW|GE@"},"jcampURL":"./jcamp/154606.jdx","meta":{"mw":142.17764,"mf":"C6H6O2S","em":142.00885,"unsaturation":null}},{"smiles":"B(C1(=CC=C(C=C1)C))(O)O","solvent":"DMSO","nucleus":"1H","names":["4-methylphenylboronic","acid"],"ocl":{"idCode":"deTD`@RJAInU~Fh@H@@","coordinates":"!Bog|wP?A}_g|HoGB}BKvH_@b}"},"jcampURL":"./jcamp/154612.jdx","meta":{"mw":135.95746,"mf":"C7H9O2B","em":136.06956,"unsaturation":null}},{"smiles":"C2(N1(CCCNCC1))(=NC3(=CC=C(C=C3(S2))Cl))","solvent":"CDCl3","nucleus":"1H","names":["6-chloro-2-(1,4-diazepan-1-yl)-1,3-benzothiazole","6-Chlor-2-(1,4-diazepan-1-yl)-1,3-benzothiazol"],"ocl":{"idCode":"fhypA@IJ|BHXDILkZ|jtxJW`pAEUUPp@@","coordinates":"!B_Uk}I_yl?Uk}VowE?fq}Vg}~?\\V]RozSX?F]M_fCX?X"},"jcampURL":"./jcamp/154619.jdx","meta":{"mw":267.78316,"mf":"C12H14N3ClS","em":267.059694,"unsaturation":null,"rn":"348134-09-8","mfcd":"MFCD00661816","mpLow":"103","mpHigh":"105"}},{"smiles":"C(=O)(CC1(=CC(OC)=CC=C1))N","solvent":"DMSO","nucleus":"1H","names":["2-(3-methoxyphenyl)acetamide"],"ocl":{"idCode":"dcND@DBTfvUlUZ`BH@@","coordinates":"!B_`@w@hbBROvH?Oy?RGvH_Xc|?g}H_P"},"jcampURL":"./jcamp/154625.jdx","meta":{"mw":165.19134,"mf":"C9H11NO2","em":165.078979,"unsaturation":5}},{"smiles":"N=1(C(=CC=2(C(C=1)=CC=CC=2))N)","solvent":"DMSO","nucleus":"1H","names":["isoquinolin-3-amine","Isochinolin-3-amin"],"ocl":{"idCode":"dmM@@@qJYuVfeP`@@@@","coordinates":"!BmxIH?C]}@P@A@Ha|r@JA`@F@ROp"},"jcampURL":"./jcamp/154631.jdx","meta":{"mw":144.17652,"mf":"C9H8N2","em":144.068748,"unsaturation":7,"rn":"25475-67-6","mfcd":"MFCD00102190","mpLow":"154","mpHigh":"156"}},{"smiles":"C=1(C=C(O)C=C(C=1)O)(N).Cl","solvent":"DMSO","nucleus":"1H","names":["5-aminobenzene-1,3-diol","hydrochloride","5-aminobenzene-1,3-diol hydrochloride","5-Aminobenzol-1,3-diol Hydrochlorid"],"ocl":{"idCode":"defD`Ic`bDEeYXX@b@@","coordinates":"!BZhg~`H`BmpK~@Ox@R@Jw@c\\B"},"jcampURL":"./jcamp/154637.jdx","meta":{"mw":161.58752,"mf":"C6H8NO2Cl","em":161.024356,"unsaturation":3,"rn":"6318-56-5","mfcd":"MFCD00662897","mpLow":"300"}},{"smiles":"O1(C(C(F)(F)F)=C(N=C=O)C=C1C)","solvent":"CDCl3","nucleus":"1H","names":["5-methyl-2-(trifluoromethyl)-3-furyl","isocyanate","5-methyl-2-(trifluoromethyl)-3-furyl isocyanate","5-Methyl-2-(trifluormethyl)-3-furylisocyanat"],"ocl":{"idCode":"dknDpAhpdDdLdLbdLRbQzZjZiT@@","coordinates":"!BhOj_`ktwXNkhT~i`FBrSF@C~XNV?LULX"},"jcampURL":"./jcamp/154643.jdx","meta":{"mw":191.10776,"mf":"C7H4NO2F3","em":191.019413,"unsaturation":5,"rn":"306935-03-5","mfcd":"MFCD02677717","bpLow":"60","bpPressure":10}},{"smiles":"C(=NC1(=CC=2(OCCOC=2(C=C1))))=O","solvent":"CDCl3","nucleus":"1H","names":["2,3-dihydro-1,4-benzodioxin-6-yl","isocyanate"],"ocl":{"idCode":"dk^L@D@]RUe[Witu`BJb@@","coordinates":"!BtCTH`lc}BOs~_|c}BOwH?Oy?BOuH?_y?"},"jcampURL":"./jcamp/154649.jdx","meta":{"mw":177.15858,"mf":"C9H7NO3","em":177.042594,"unsaturation":7}},{"smiles":"S1(N=NC(C)=C1(C(=O)Cl))","solvent":"CDCl3","nucleus":"1H","names":["4-methyl-1,2,3-thiadiazole-5-carbonyl","chloride","4-methyl-1,2,3-thiadiazole-5-carbonyl chloride","4-Methyl-1,2,3-thiadiazol-5-carbonylchlorid"],"ocl":{"idCode":"dieHPFy@bBBDfyYnffi@@","coordinates":"!BABnYwv@ZFIOjXAbl@OySF@"},"jcampURL":"./jcamp/154655.jdx","meta":{"mw":162.59982,"mf":"C4H3N2OClS","em":161.96546,"unsaturation":null,"rn":"59944-65-9","mfcd":"MFCD00173831","bpLow":"104","bpHigh":108,"bpPressure":18}},{"smiles":"C1(=NC2(=CC=CC=C2(N=C1)))(C(=O)Cl)","solvent":"Acetone","nucleus":"1H","names":["2-quinoxalinecarbonyl","chloride"],"ocl":{"idCode":"dk]H`By@bDfyVux]NX@@@@@","coordinates":"!BR@K~`Da}b@K~_xa}bOw~_t`BRGuH_T`B"},"jcampURL":"./jcamp/154661.jdx","meta":{"mw":192.6047,"mf":"C9H5N2OCl","em":192.00904,"unsaturation":8}},{"smiles":"N1(C=NC(CO)=C1)(C)","solvent":"CDCl3","nucleus":"1H","names":["(1-methyl-1H-imidazol-4-yl)methanol"],"ocl":{"idCode":"daEH@LXDeezZiZ`@","coordinates":"!B`DxlYpC~yQ?jGqbS?g|"},"jcampURL":"./jcamp/154668.jdx","meta":{"mw":112.13152,"mf":"C5H8N2O","em":112.063663,"unsaturation":3}},{"smiles":"N1(C=NC(C(OC)=O)=C1)(C)","solvent":"CDCl3","nucleus":"1H","names":["1-Methyl-1H-imidazole-4-carboxylic","acid","methyl","ester","1-Methyl-1H-imidazole-4-carboxylic acid methyl ester","1-Methyl-1H-imidazol-4-carbonsäuremethylester"],"ocl":{"idCode":"deUD@JDDRY[_aZiZ`@","coordinates":"!Bs\\~?LRqgTq`@?nT_za|Xd?y?"},"jcampURL":"./jcamp/154674.jdx","meta":{"mw":140.14152,"mf":"C6H8N2O2","em":140.058578,"unsaturation":4,"rn":"17289-19-9","mfcd":"MFCD02179561","mpLow":"102","mpHigh":"103"}},{"smiles":"C(C1(=NC=CC=C1))(=O)OC2(=C(C(=C(C(=C2F)F)F)F)F)","solvent":"CDCl3","nucleus":"1H","names":["pentafluorophenyl","pyridine-2-carboxylate","pentafluorophenyl pyridine-2-carboxylate","Pyridin-2-carbonsäurepentafluorphenylester"],"ocl":{"idCode":"fbu`b`OZlBPIHLdARBiAIf[ovyWddy`bHjX@@@@","coordinates":"!BR@JH__x@?k}H@c\\BR@JH_PF@?hAH@ha}?k~H@la}?hBH@l`B?h@"},"jcampURL":"./jcamp/154680.jdx","meta":{"mw":289.15876,"mf":"C12H4NO2F5","em":289.016219,"unsaturation":9,"rn":"188837-53-8","mfcd":"MFCD02916457","mpLow":"55.5","mpHigh":"59"}},{"smiles":"N1(=CC(CO)=CC=C1)","solvent":"CDCl3","nucleus":"1H","names":["3-Pyridinemethanol"],"ocl":{"idCode":"daFH@JAIYUnh@@@@","coordinates":"!BROrH?_y?ROqH?Xc}bOp"},"jcampURL":"./jcamp/154686.jdx","meta":{"mw":109.12758,"mf":"C6H7NO","em":109.052764,"unsaturation":4}},{"smiles":"S1(C(C)=NC(C)=C1(C(=O)O))","solvent":"DMSO","nucleus":"1H","names":["2,4-dimethyl-1,3-thiazole-5-carboxylic","acid","2,4-dimethyl-1,3-thiazole-5-carboxylic acid","2,4-Dimethyl-1,3-thiazol-5-carbonsäure"],"ocl":{"idCode":"deVD`JFPBDifVrjYih@@","coordinates":"!BE|qhsNk@W~WepBCetvaY_p\\T"},"jcampURL":"./jcamp/154695.jdx","meta":{"mw":157.19258,"mf":"C6H7NO2S","em":157.019749,"unsaturation":null,"rn":"53137-27-2","mfcd":"MFCD00052943","mpLow":"233","mpHigh":"235"}},{"smiles":"S1(C(C)=NC(C)=C1(CO))","solvent":"CDCl3","nucleus":"1H","names":["(2,4-dimethyl-1,3-thiazol-5-yl)methanol"],"ocl":{"idCode":"difH`JD@aJYerjYj`@","coordinates":"!BuxsHcFh@oqTU@H@Ul|aGY@"},"jcampURL":"./jcamp/154701.jdx","meta":{"mw":143.20946,"mf":"C6H9NOS","em":143.040484,"unsaturation":null}},{"smiles":"C=1(C=2(C(C(=CC=1)C(Cl)=O)=NSN=2))","solvent":"CDCl3","nucleus":"1H","names":["2,1,3-benzothiadiazole-4-carbonyl","chloride"],"ocl":{"idCode":"dcmHPFU@bIBDfyeX]eYiZfX@@","coordinates":"!BbKvH?Gy?bGtw@~Aj_g}~_|rgXJTw?P"},"jcampURL":"./jcamp/154707.jdx","meta":{"mw":198.63282,"mf":"C7H3N2OClS","em":197.96546,"unsaturation":null}},{"smiles":"C2(=CC(C(O)=O)=CC1(=NON=C12))","solvent":"DMSO","nucleus":"1H","names":["2,1,3-benzoxadiazole-5-carboxylic","acid","2,1,3-benzoxadiazole-5-carboxylic acid","2,1,3-Benzoxadiazol-5-carbonsäure"],"ocl":{"idCode":"dcmL@AtDUInUmzUuiiZZ@@","coordinates":"!B?k|w_Ta}R@K~_ta}bGu`Foy?KJ]`YP"},"jcampURL":"./jcamp/154713.jdx","meta":{"mw":164.11976,"mf":"C7H4N2O3","em":164.022193,"unsaturation":7,"rn":"19155-88-5","mfcd":"MFCD00276977","mpLow":"157","mpHigh":"158"}},{"smiles":"C2(=CC(C(Cl)=O)=CC1(=NON=C12))","solvent":"CDCl3","nucleus":"1H","names":["2,1,3-benzoxadiazole-5-carbonyl","chloride"],"ocl":{"idCode":"dcmD`AuEBHR[e[^e]fZVf`@","coordinates":"!BR@K~`Da}R@K~_ta}bGu`Foy?KJ]`YP"},"jcampURL":"./jcamp/154719.jdx","meta":{"mw":182.56582,"mf":"C7H3N2O2Cl","em":181.988305,"unsaturation":7}},{"smiles":"O1(C(C(=O)O)=CC=N1)","solvent":"DMSO","nucleus":"1H","names":["isoxazole-5-carboxylic","acid","isoxazole-5-carboxylic acid","Isoxazol-5-carbonsäure"],"ocl":{"idCode":"daFL@FABR[e[fii@@","coordinates":"!BilA{UF@ZFIOjXAbl@Ox"},"jcampURL":"./jcamp/154725.jdx","meta":{"mw":113.07182,"mf":"C4H3NO3","em":113.011294,"unsaturation":4,"rn":"21169-71-1","mfcd":"MFCD00156151","mpLow":"137","mpHigh":"138"}},{"smiles":"O1(C(C)=CC(C(O)=O)=N1)","solvent":"DMSO","nucleus":"1H","names":["5-methylisoxazole-3-carboxylic","acid","5-methylisoxazole-3-carboxylic acid","5-Methylisoxazol-3-carbonsäure"],"ocl":{"idCode":"difL@BAFR[evyiih@@","coordinates":"!Bs\\~?LRqgyQ|@?abSza}`YP"},"jcampURL":"./jcamp/154731.jdx","meta":{"mw":127.0987,"mf":"C5H5NO3","em":127.026944,"unsaturation":4,"rn":"3405-77-4","mfcd":"MFCD01318162","mpLow":"168","mpHigh":"170"}},{"smiles":"S1(C(C(=O)O)=CC=C1C2(=CC=CC=C2))","solvent":"DMSO","nucleus":"1H","names":["5-phenylthiophene-2-carboxylic","acid","5-phenylthiophene-2-carboxylic acid","5-Phenylthiophen-2-carbonsäure"],"ocl":{"idCode":"dg|D`IT@cIEEEMLbSG]SHLA@@@","coordinates":"!BZLpWsBCey\\A_y^k@~ARfoue?~qP`yR@UIg|"},"jcampURL":"./jcamp/154737.jdx","meta":{"mw":204.24852,"mf":"C11H8O2S","em":204.0245,"unsaturation":null,"rn":"19163-24-7","mfcd":"MFCD01313432","mpLow":"188","mpHigh":"192"}},{"smiles":"S1(C(C(=O)Cl)=CC=C1C2(=CC=CC=C2))","solvent":"CDCl3","nucleus":"1H","names":["5-phenyl-2-thiophenecarbonyl","chloride"],"ocl":{"idCode":"dg|HPDBHHHR[e^U[cnZZ`@P@@","coordinates":"!BABnYwv@ZFIOjXAbl@Oy`YXQTYm}`Y^Ceim|"},"jcampURL":"./jcamp/154743.jdx","meta":{"mw":222.69458,"mf":"C11H7OClS","em":221.990612,"unsaturation":null}},{"smiles":"S1(C=C(N=C1C=2(SC=CC=2))CN)","solvent":"CDCl3","nucleus":"1H","names":["[2-(2-thienyl)-1,3-thiazol-4-yl]methylamine"],"ocl":{"idCode":"dcm@PLt@a`aJYyUriVfYji@@","coordinates":"!BFJqgkNU`XFWjXA`lFn}SFAaS@Oz?LP"},"jcampURL":"./jcamp/154749.jdx","meta":{"mw":196.29752,"mf":"C8H8N2S2","em":196.012888,"unsaturation":null}},{"smiles":"C1(=CC(=CN=C1)C2(=CC=CS2))(C(=O)O)","solvent":"DMSO","nucleus":"1H","names":["5-(2-thienyl)nicotinic","acid"],"ocl":{"idCode":"dg~D`ANpBLdTRaRVaUJuJ@Dt@@","coordinates":"!BS}ITQK]}cdA}bGz?UpKW_S]}mpKW?Ox@mwt"},"jcampURL":"./jcamp/154755.jdx","meta":{"mw":205.23658,"mf":"C10H7NO2S","em":205.019749,"unsaturation":null}},{"smiles":"C(C1(=CC2(=NC=CN=C2(C=C1))))(=O)Cl","solvent":"CDCl3","nucleus":"1H","names":["6-quinoxalinecarbonyl","chloride"],"ocl":{"idCode":"dk]H`Au@bDfyVuz]NX@@@@@","coordinates":"!BRDI~@Lc}b@HA_tc}bOvH@oz?JGvH__z?"},"jcampURL":"./jcamp/154761.jdx","meta":{"mw":192.6047,"mf":"C9H5N2OCl","em":192.00904,"unsaturation":8}},{"smiles":"C=12(C=C(N)C=CC2(=NC=CN=1))","solvent":"DMSO","nucleus":"1H","names":["6-quinoxalinamine","6-Chinoxalinamin"],"ocl":{"idCode":"dmO@@@Y\\dTRbJiad@@B@@@","coordinates":"!Bm?uH?_y?M?s~_xc}M?vwoW_|M?p"},"jcampURL":"./jcamp/154767.jdx","meta":{"mw":145.16458,"mf":"C8H7N3","em":145.063997,"unsaturation":7,"rn":"6298-37-9","mfcd":"MFCD00462821","mpLow":"159","mpHigh":"160"}},{"smiles":"C1(=CC=CS1)(C2(=CC=C(C(=O)O)C=C2))","solvent":"DMSO","nucleus":"1H","names":["4-(2-thienyl)benzoic","acid"],"ocl":{"idCode":"dg|D`Cl@cIEDhTlhURmR`AM@@@","coordinates":"!BS}ITaK]}chA}bGy?UpKWo]]}mpHw__z?upH"},"jcampURL":"./jcamp/154773.jdx","meta":{"mw":204.24852,"mf":"C11H8O2S","em":204.0245,"unsaturation":null}},{"smiles":"C=1(SC=2(C=CC=CC=2(C=1)))(C(=O)O)","solvent":"DMSO","nucleus":"1H","names":["benzo[b]thiophene-2-carboxylic","acid"],"ocl":{"idCode":"dclD`IT@aJYe[qav`dFH@@","coordinates":"!BbOrw?Ox@|Ovw?_x@|HIH?Oz?m?qHoP"},"jcampURL":"./jcamp/154779.jdx","meta":{"mw":178.21064,"mf":"C9H6O2S","em":178.00885,"unsaturation":null}},{"smiles":"S1(C=2(C=CC=CC=2(C(=C1)C(O)=O)))","solvent":"DMSO","nucleus":"1H","names":["1-benzothiophene-3-carboxylic","acid","1-benzothiophene-3-carboxylic acid","1-Benzothiophen-3-carbonsäure"],"ocl":{"idCode":"dclD`Et@aJYU^rnf`Pah@@","coordinates":"!BzBsgKNV`PIgjhEPDU@QSFDBYteA?LP"},"jcampURL":"./jcamp/154785.jdx","meta":{"mw":178.21064,"mf":"C9H6O2S","em":178.00885,"unsaturation":null,"rn":"5381-25-9","mfcd":"MFCD01846406","mpLow":"174","mpHigh":"176"}},{"smiles":"S1(C=2(C=CC=CC=2(C(=C1)C(Cl)=O)))","solvent":"CDCl3","nucleus":"1H","names":["1-benzothiophene-3-carbonyl","chloride"],"ocl":{"idCode":"dclHPDBHDHR[fUvE]fdHB@@","coordinates":"!B@D{RtBqg@O{eg~h_U@PXd|BYPIeTa@"},"jcampURL":"./jcamp/154791.jdx","meta":{"mw":196.6567,"mf":"C9H5OClS","em":195.974962,"unsaturation":null}},{"smiles":"Cl.S1(C=2(C=CC=CC=2(C(=C1)CN)))","solvent":"DMSO","nucleus":"1H","names":["1-benzothiophen-3-ylmethylamine","hydrochloride","1-benzothiophen-3-ylmethylamine hydrochloride","1-Benzothiophen-3-ylmethylamin Hydrochlorid"],"ocl":{"idCode":"dcN@PMBH`HPYeUrXUhDHh@@","coordinates":"!B~hghKN\\lyZA@f^j`U@QTAELXPIe?LP"},"jcampURL":"./jcamp/154797.jdx","meta":{"mw":199.7044,"mf":"C9H10NClS","em":199.022246,"unsaturation":null,"rn":"55810-74-7","mfcd":"MFCD01566652","mpLow":"241","mpHigh":"244"}},{"smiles":"C2(C(O)=O)(CN(CC1(=CC=CC=C1))CCO2).Cl","solvent":"DMSO","nucleus":"1H","names":["4-benzyl-2-morpholinecarboxylic","acid","hydrochloride","4-benzyl-2-morpholinecarboxylic acid hydrochloride","4-Benzyl-2-morpholincarbonsäure Hydrochlorid"],"ocl":{"idCode":"fhqab@APqPDP`mrkljJW`mUUP@P@@","coordinates":"!BWnk~O{]}rGvH`gy?JOwHo[x?_k}H__z?B@JH_Ta}b@H"},"jcampURL":"./jcamp/154803.jdx","meta":{"mw":257.71604,"mf":"C12H16NO3Cl","em":257.081871,"unsaturation":5,"rn":"135072-15-0","mfcd":"MFCD02682031","mpLow":"244","mpHigh":"248"}},{"smiles":"N1(N=C(C)C=C1(C(=O)O))(C)","solvent":"DMSO","nucleus":"1H","names":["1,3-dimethyl-1H-pyrazole-5-carboxylic","acid","1,3-dimethyl-1H-pyrazole-5-carboxylic acid","1,3-Dimethyl-1H-pyrazol-5-carbonsäure"],"ocl":{"idCode":"deUD@BXDrJZJHlKTuR@@","coordinates":"!BilA{UF@ZFIOjXAbl?g|@?bpX"},"jcampURL":"./jcamp/154809.jdx","meta":{"mw":140.14152,"mf":"C6H8N2O2","em":140.058578,"unsaturation":4,"rn":"5744-56-9","mfcd":"MFCD00159636","mpLow":"209","mpHigh":"212"}},{"smiles":"N1(C(=CC(=N1)C(O)=O)C)(C)","solvent":"DMSO","nucleus":"1H","names":["1,5-dimethyl-1H-pyrazole-3-carboxylic","acid","1,5-dimethyl-1H-pyrazole-3-carboxylic acid","1,5-Dimethyl-1H-pyrazol-3-carbonsäure"],"ocl":{"idCode":"deUD@BXDR[eUnZZZ`@","coordinates":"!Bs\\~?LRqgyQ|@?abSza?~_vAe"},"jcampURL":"./jcamp/154815.jdx","meta":{"mw":140.14152,"mf":"C6H8N2O2","em":140.058578,"unsaturation":4,"rn":"5744-59-2","mfcd":"MFCD00085040","mpLow":"175","mpHigh":"178"}},{"smiles":"C=1(NC2(=C(C=1)C=CC=C2))(C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["1H-indole-2-carboxylic","acid","1H-indole-2-carboxylic acid","1H-Indol-2-carbonsäure","2-Carboxyindol"],"ocl":{"idCode":"dcnD@BADfyUUnWVih@@@@","coordinates":"!B?fs}V`IZ@bW~[OrZ@G{|qPIZ@ek|qP"},"jcampURL":"./jcamp/154821.jdx","meta":{"mw":161.15958,"mf":"C9H7NO2","em":161.047679,"unsaturation":7,"rn":"1477-50-5","mfcd":"MFCD00005611","mpLow":"205","mpHigh":"209"}},{"smiles":"C2(=CC(=CC=1(OCCN(C=12)C))CNC)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)methyl]amine"],"ocl":{"idCode":"dg}H@FLLdTRbrQULJtEAET@@","coordinates":"!BM?vH_Wy?MpI~_xa}mwvw__y?mpHw?K]}mpH"},"jcampURL":"./jcamp/154827.jdx","meta":{"mw":192.26104,"mf":"C11H16N2O","em":192.126263,"unsaturation":5}},{"smiles":"N=1(C=2(C=C(C=CC=2(N(C=1)C))C(O)=O))","solvent":"DMSO","nucleus":"1H","names":["1-methyl-1H-benzimidazole-5-carboxylic","acid","1-methyl-1H-benzimidazole-5-carboxylic acid","1-Methyl-1H-benzimidazol-5-carbonsäure"],"ocl":{"idCode":"dk]D@AtDR[e[_iWV`BFb@@","coordinates":"!B?iO}I_sE?Mk~dpKE?LT@_ozS?iLBI_zS"},"jcampURL":"./jcamp/154833.jdx","meta":{"mw":176.17452,"mf":"C9H8N2O2","em":176.058578,"unsaturation":7,"rn":"53484-17-6","mfcd":"MFCD06809665","mpLow":"300"}},{"smiles":"C1(C(=O)Cl)(=CC=2(N=CN(C=2(C=C1))C)).Cl","solvent":"DMSO","nucleus":"1H","names":["1-methyl-1H-benzimidazole-5-carbonyl","chloride","hydrochloride","1-methyl-1H-benzimidazole-5-carbonyl chloride hydrochloride","1-Methyl-1H-benzimidazol-5-carbonylchlorid Hydrochlorid"],"ocl":{"idCode":"dg]HPAu@bKbDfyVwNe]f@HZH@@","coordinates":"!BR@K~`Da}R@K~_ta}RGu`Foy?KF]`YQkoVnT"},"jcampURL":"./jcamp/154839.jdx","meta":{"mw":231.08152,"mf":"C9H8N2OCl2","em":230.001367,"unsaturation":6,"rn":"906352-57-6","mfcd":"MFCD09817460","mpLow":"227.5","mpHigh":"231.5"}},{"smiles":"C=1(C=2(N(C=NC=2(C=C(C=1)C(CBr)=O))C)).Br","solvent":"TFA","nucleus":"1H","names":["2-bromo-1-(1-methyl-1H-benzimidazol-5-yl)ethanone","hydrobromide","2-bromo-1-(1-methyl-1H-benzimidazol-5-yl)ethanone hydrobromide","2-Brom-1-(1-methyl-1H-benzimidazol-5-yl)-ethanon Hydrobromid"],"ocl":{"idCode":"do}HPIO@qGqDenUmpUtzX@ah`@","coordinates":"!BRGuH@oz@RGuH@oy?ROvH_^@Z?k~li~AeFn?fIP"},"jcampURL":"./jcamp/154845.jdx","meta":{"mw":334.0104,"mf":"C10H10N2OBr2","em":331.915985,"unsaturation":6,"rn":"944450-78-6","mfcd":"MFCD09817461","mpLow":"196","mpHigh":"196.5"}},{"smiles":"C1(=CN=CO1)(C2(=CC=C(C(=O)O)C=C2))","solvent":"DMSO","nucleus":"1H","names":["4-(1,3-oxazol-5-yl)benzoic","acid","4-(1,3-oxazol-5-yl)benzoic acid","4-(1,3-Oxazol-5-yl)-benzoesäure"],"ocl":{"idCode":"dg~L@KAER[e]exSmh@JZD@@","coordinates":"!B?hCW?H`BbGv~@H`BbHK~`D`BLDuNPMRDHJX"},"jcampURL":"./jcamp/154851.jdx","meta":{"mw":189.16958,"mf":"C10H7NO3","em":189.042594,"unsaturation":8,"rn":"250161-45-6","mfcd":"MFCD02682033","mpLow":"300","mpHigh":"301"}},{"smiles":"S2(C(=CC=C2(C=1(SC=CC=1)))C(=O)O)","solvent":"DMSO","nucleus":"1H","names":["2,2'-bithiophene-5-carboxylic","acid","2,2'-bithiophene-5-carboxylic acid","2,2'-Bithiophen-5-carbonsäure"],"ocl":{"idCode":"dk\\DPIT@c`aJYf{R[SjYejd@@","coordinates":"!BFJqgkFAeyV@_Y^i`FBpZ{yg_^uPXTpC~"},"jcampURL":"./jcamp/154857.jdx","meta":{"mw":210.27664,"mf":"C9H6O2S2","em":209.98092,"unsaturation":null,"rn":"2060-55-1","mfcd":"MFCD00159571","mpLow":"177","mpHigh":"178"}},{"smiles":"C=1(C=C(C)C(=CC=1)Cl)(C(=O)CBr)","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-1-(4-chloro-3-methylphenyl)ethan-1-one"],"ocl":{"idCode":"dcLHPLCDvHRVyVqff@B`@@","coordinates":"!BbOwHPox@RGvH@hD?JOuH?XD?b@IH_P"},"jcampURL":"./jcamp/154872.jdx","ranges":[{"from":2.39,"to":2.4899999999999998,"integration":3,"signals":[{"delta":2.44,"nbAtoms":3,"multiplicity":"s","atoms":[17,18,19],"diaIDs":["dklHpEBYjHODRVYwoahHBZ@A~dHBIU@"]}]},{"from":4.36,"to":4.46,"integration":2,"signals":[{"delta":4.41,"nbAtoms":2,"multiplicity":"s","atoms":[12,13],"diaIDs":["dklHpABYvHODrJJJJIEe``fJ@A~dHBIU@","dklHpNBYVHwDRYeeui``Xj@A~dHBIU@"]}]},{"from":7.3895375,"to":7.5104625,"integration":1,"signals":[{"delta":7.45,"nbAtoms":1,"multiplicity":"d","atoms":[16],"diaIDs":["dklHpBBYSDNHR[nUnUjX@JHb`GzP`HeT"],"js":[{"coupling":8.37,"multiplicity":"d"}]}]},{"from":7.676775,"to":7.902374999999999,"integration":2,"signals":[{"delta":7.74,"nbAtoms":1,"multiplicity":"dd","atoms":[15],"diaIDs":["dklHpBBYSDNHR[nUnUjX@JHb`GzP`HeT"],"js":[{"coupling":2.21,"multiplicity":"d"},{"coupling":8.37,"multiplicity":"d"}]},{"delta":7.85,"nbAtoms":1,"multiplicity":"d","atoms":[14],"diaIDs":["dklHpEBYJHODrJJKQFYn``JZ@A~dHBIU@"],"js":[{"coupling":1.9,"multiplicity":"d"}]}]}],"meta":{"mw":247.51852,"mf":"C9H8OBrCl","em":245.944703,"unsaturation":5}},{"smiles":"C=1(C(=C(F)C=C(C=1)F)O)(C(=O)C)","solvent":"CDCl3","nucleus":"1H","names":["1-(3,5-difluoro-2-hydroxyphenyl)ethan-1-one","1-(3,5-Difluor-2-hydroxyphenyl)-ethan-1-on"],"ocl":{"idCode":"dcLDPBTIBYAIf^VXXHHf@@","coordinates":"!B?h@w@daBUwu~pGx@upKH?D`B?`@wOP"},"jcampURL":"./jcamp/154878.jdx","ranges":[{"from":2.5900000000000003,"to":2.69,"integration":3,"signals":[{"delta":2.64,"nbAtoms":3,"multiplicity":"s","atoms":[15,16,17],"diaIDs":["dklDpLxIeY@yAI[f^YvfBBH@GzP`HeT"]}]},{"from":7.0600000000000005,"to":7.16,"integration":1,"signals":[{"delta":7.11,"nbAtoms":1,"multiplicity":"m","atoms":[12],"diaIDs":["dklDpAtIdiAiCHhhiiUNfBHbX@GzP`HeT"]}]},{"from":7.19,"to":7.29,"integration":1,"signals":[{"delta":7.24,"nbAtoms":1,"multiplicity":"m","atoms":[14],"diaIDs":["dklDpHTIfi@yAIYfvqf`bAh@GzP`HeT"]}]},{"from":11.95,"to":12.05,"integration":1,"signals":[{"delta":12,"nbAtoms":1,"multiplicity":"s","atoms":[13],"diaIDs":["dklDpATIei@yCHhhhhi^f@hah@GzP`HeT"]}]}],"meta":{"mw":172.12964,"mf":"C8H6O2F2","em":172.033586,"unsaturation":5,"rn":"140675-42-9","mfcd":"MFCD00042476","mpLow":"108","mpHigh":"110"}},{"smiles":"N2(=C1(C(C=C(C=C1)N)=CC=C2C))","solvent":"DMSO","nucleus":"1H","names":["6-Aminoquinaldine"],"ocl":{"idCode":"dcm@@@wIEEEDSPrh@PA@@@","coordinates":"!Bcwqp_Ox@CpO~@K@CCwrp_H}|cpLO_@"},"jcampURL":"./jcamp/154884.jdx","ranges":[{"from":2.47,"to":2.57,"integration":3,"signals":[{"delta":2.52,"nbAtoms":3,"multiplicity":"s","atoms":[14,15,16],"diaIDs":["dk]@`NLIeIfVWVz]`@@b@@_iB@bUP","dk]@`BLIeIfWUVy]`H@B@@_iB@bUP","dk]@`HdIeIYVuvy]h@@B@@_iB@bUP"]}]},{"from":5.390000000000001,"to":5.49,"integration":2,"signals":[{"delta":5.44,"nbAtoms":2,"multiplicity":"s","atoms":[20,21],"diaIDs":["dk]@`LLIeIYVuvy]h@@B@@_iB@bUP"]}]},{"from":6.6970375,"to":6.8029625,"integration":1,"signals":[{"delta":6.75,"nbAtoms":1,"multiplicity":"d","atoms":[17],"diaIDs":["dk]@`HdIeIYVuvy]h@@B@@_iB@bUP"],"js":[{"coupling":2.37,"multiplicity":"d"}]}]},{"from":7.025587499999999,"to":7.210662500000001,"integration":2,"signals":[{"delta":7.09,"nbAtoms":1,"multiplicity":"dd","atoms":[19],"diaIDs":["dk]@`LLIeIYVuvy]h@@B@@_iB@bUP"],"js":[{"coupling":9,"multiplicity":"d"},{"coupling":2.53,"multiplicity":"d"}]},{"delta":7.15,"nbAtoms":1,"multiplicity":"d","atoms":[13],"diaIDs":["dk]@`BTIeIfUefF]`@@b@@_iB@bUP"],"js":[{"coupling":8.53,"multiplicity":"d"}]}]},{"from":7.5289375,"to":7.6510625,"integration":1,"signals":[{"delta":7.59,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":8.85,"multiplicity":"d"}]}]},{"from":7.7593375,"to":7.880662500000001,"integration":1,"signals":[{"delta":7.82,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":8.53,"multiplicity":"d"}]}]}],"meta":{"mw":158.2034,"mf":"C10H10N2","em":158.084398,"unsaturation":7}},{"smiles":"N1(=NC(C)=CC=C1Cl)","solvent":"CDCl3","nucleus":"1H","names":["3-chloro-6-methylpyridazine"],"ocl":{"idCode":"daE@`DHHaIe^f`@`@@","coordinates":"!BbGu~_pa|RGvH_Xc||Ot"},"jcampURL":"./jcamp/154892.jdx","ranges":[{"from":2.5900000000000003,"to":2.69,"integration":3,"signals":[{"delta":2.64,"nbAtoms":3,"multiplicity":"s","atoms":[10,11,12],"diaIDs":["die@PLhIdXaIYW[j@B@A~dHBIU@"]}]}],"meta":{"mw":128.5617,"mf":"C5H5N2Cl","em":128.014125,"unsaturation":4}},{"smiles":"N1(C=C(C=C1)C(C)=O)","solvent":"CDCl3","nucleus":"1H","names":["1-(1H-pyrrol-3-yl)ethan-1-one"],"ocl":{"idCode":"daFH@FAIfunZZX@@","coordinates":"!Bs\\|lY{|qyQ|@?abSza|"},"jcampURL":"./jcamp/154898.jdx","ranges":[{"from":2.39,"to":2.4899999999999998,"integration":3,"signals":[{"delta":2.44,"nbAtoms":3,"multiplicity":"s","atoms":[8,9,10],"diaIDs":["difH`HxIeIe^Jjef`A~dHBIU@","difH`DxIeIenIjZfPA~dHBIU@","difH`FxIeIfVijYf`A~dHBIU@"]}]},{"from":8.899999999999999,"to":9,"integration":1,"signals":[{"delta":8.95,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]}],"meta":{"mw":109.12758,"mf":"C6H7NO","em":109.052764,"unsaturation":4}},{"smiles":"C1(=C(N)C=CC=C1C)(N)","solvent":"CDCl3","nucleus":"1H","names":["2,3-Toluenediamine"],"ocl":{"idCode":"die@@@IIf[XXHH@@","coordinates":"!BBHOA_x`BMwvH`pbCw`Cp``"},"jcampURL":"./jcamp/154904.jdx","ranges":[{"from":2.16,"to":2.26,"integration":3,"signals":[{"delta":2.21,"nbAtoms":3,"multiplicity":"s","atoms":[15,16,17],"diaIDs":["deU@`NdIgHhheJppDQ@@RDADj`","deU@`JDIeIYgnf```@GzP`HeT"]}]},{"from":3.33,"to":3.4299999999999997,"integration":4,"signals":[{"delta":3.38,"nbAtoms":4,"multiplicity":"s","atoms":[9,10,11,12],"diaIDs":["deU@`HhIeIYf~f```@GzP`HeT","deU@`HhIeIYgnF``H@GzP`HeT"]}]}],"meta":{"mw":122.1704,"mf":"C7H10N2","em":122.084398,"unsaturation":4}},{"smiles":"C=1(C(=CC=C(C=1)Cl)NN)(Cl).Cl","solvent":"DMSO","nucleus":"1H","names":["1-(2,4-dichlorophenyl)hydrazine","hydrochloride","1-(2,4-dichlorophenyl)hydrazine hydrochloride","1-(2,4-Dichlorphenyl)-hydrazin Hydrochlorid"],"ocl":{"idCode":"dmU@pBxHbXaXaIfUQa``b@@","coordinates":"!BbOs~@@c}u?pH?Lc|]{wH?Pc}QRh"},"jcampURL":"./jcamp/154911.jdx","meta":{"mw":213.49458,"mf":"C6H7N2Cl3","em":211.967479,"unsaturation":3,"rn":"5446-18-4","mfcd":"MFCD00012929","mpLow":"217","mpHigh":"218"}},{"smiles":"C=1(C(Cl)=CC=CC=1Cl)(NN).Cl","solvent":"DMSO","nucleus":"1H","names":["1-(2,6-dichlorophenyl)hydrazine","hydrochloride","1-(2,6-dichlorophenyl)hydrazine hydrochloride","1-(2,6-Dichlorphenyl)-hydrazin Hydrochlorid"],"ocl":{"idCode":"dmU@pBxH`XaXaIfUai``h@@","coordinates":"!BbDK~@H`}MpJH@baBu{w~PBc}rTh"},"jcampURL":"./jcamp/154917.jdx","meta":{"mw":213.49458,"mf":"C6H7N2Cl3","em":211.967479,"unsaturation":3,"rn":"50709-36-9","mfcd":"MFCD00012930","mpLow":"231","mpHigh":"232"}},{"smiles":"C(=C(SC)SC)(C(=O)OC)C#N","solvent":"CDCl3","nucleus":"1H","names":["methyl","2-cyano-3,3-di(methylthio)acrylate"],"ocl":{"idCode":"dcvDPAePBLBLdTrfTMSUm@@","coordinates":"!BmwtHO_z?mpJH?_x@mww~`Oz?MpJw_P"},"jcampURL":"./jcamp/154923.jdx","ranges":[{"from":2.5500000000000003,"to":2.65,"integration":1,"signals":[{"delta":2.6,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]},{"from":2.71,"to":2.8099999999999996,"integration":1,"signals":[{"delta":2.76,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]},{"from":3.7800000000000002,"to":3.88,"integration":3,"signals":[{"delta":3.83,"nbAtoms":3,"multiplicity":"s","atoms":[18,19,20],"diaIDs":["dkNDpAP`fYBEBDe[emjZ^j@GzP`HeT"]}]}],"meta":{"mw":203.28546,"mf":"C7H9NO2S2","em":203.007469,"unsaturation":null}},{"smiles":"[N+](C=1(C=C(C)C(=NC=1)Cl))([O-])=O","solvent":"CDCl3","nucleus":"1H","names":["2-Chloro-3-methyl-5-nitropyridine","2-chloro-3-methyl-5-nitropyridine","2-Chlor-3-methyl-5-nitropyridin"],"ocl":{"idCode":"dmuDaDFUBHFU{HheDUJz@Hf@@","coordinates":"!Bb@KH__x@R@KH@c\\B?dCH@da}?d@"},"jcampURL":"./jcamp/154929.jdx","meta":{"mw":172.5707,"mf":"C6H5N2O2Cl","em":172.003955,"unsaturation":5,"rn":"22280-56-4","mfcd":"MFCD00173686","mpLow":"78","mpHigh":"80"}},{"smiles":"C1(Br)(=CC=C(C=C1)CCCCCCCC)","solvent":"CDCl3","nucleus":"1H","names":["1-(4-bromophenyl)octane","1-(4-Bromphenyl)-octane"],"ocl":{"idCode":"do|@`@qDfUuUVf`@jjh@@","coordinates":"!BBGwH@oy?BGwH?_y?bOvH@`c}b@JH?P`BrOtH@`"},"jcampURL":"./jcamp/154936.jdx","ranges":[{"from":0.85,"to":0.9500000000000001,"integration":3,"signals":[{"delta":0.9,"nbAtoms":3,"multiplicity":"m","atoms":[33,34,35],"diaIDs":["f`a@A@@SOlQIUUVU{Njjj@B@@_iA@HeT"]}]},{"from":2.5100000000000002,"to":2.61,"integration":2,"signals":[{"delta":2.56,"nbAtoms":2,"multiplicity":"m","atoms":[19,20],"diaIDs":["f`a@A@@SIlQIfUWWQJjBBJjHPh@RB@QJh"]}]},{"from":6.999737499999999,"to":7.1202625,"integration":2,"signals":[{"delta":7.06,"nbAtoms":2,"multiplicity":"d","atoms":[17,18],"diaIDs":["f`a@A@@SLlQIfU_UV\\`HJjj@@_iA@HeT"],"js":[{"coupling":8.21,"multiplicity":"d"}]}]},{"from":7.3500000000000005,"to":7.45,"integration":2,"signals":[{"delta":7.4,"nbAtoms":2,"multiplicity":"m","atoms":[15,16],"diaIDs":["f`a@A@@SILQIf]uUV\\``Jjj@@_iA@HeT"]}]}],"meta":{"mw":269.22474,"mf":"C14H21Br","em":268.082661,"unsaturation":4,"rn":"51554-93-9","mfcd":"MFCD00038348"}},{"smiles":"C(#C)C1(=CC=C(C=C1)CCCC)","solvent":"CDCl3","nucleus":"1H","names":["1-butyl-4-eth-1-ynylbenzene","1-Butyl-4-eth-1-inylbenzol"],"ocl":{"idCode":"dcL@@Dke]Unx@Jh@@","coordinates":"!BmwuH@ox@bGwHPd`BBGwH@h`}R@KH_P"},"jcampURL":"./jcamp/154942.jdx","ranges":[{"from":0.891825,"to":1.028175,"integration":3,"signals":[{"delta":0.96,"nbAtoms":3,"multiplicity":"t","atoms":[23,24,25],"diaIDs":["dkl@`@fTeUe]eZj@Bp@_iB@bUP"],"js":[{"coupling":7.27,"multiplicity":"t"}]}]},{"from":1.3299999999999998,"to":1.43,"integration":2,"signals":[{"delta":1.38,"nbAtoms":2,"multiplicity":"m","atoms":[21,22],"diaIDs":["dkl@`@fTf]e]eZj@BrHhA~dHBIU@"]}]},{"from":1.57,"to":1.6700000000000002,"integration":2,"signals":[{"delta":1.62,"nbAtoms":2,"multiplicity":"m","atoms":[19,20],"diaIDs":["dkl@`@fTfUm]eZj@BrHhA~dHBIU@"]}]},{"from":2.58,"to":2.6799999999999997,"integration":2,"signals":[{"delta":2.63,"nbAtoms":2,"multiplicity":"m","atoms":[17,18],"diaIDs":["dkl@`@f\\bbbRRJEZ``brHhA~dHBIU@"]}]},{"from":3.0100000000000002,"to":3.11,"integration":1,"signals":[{"delta":3.06,"nbAtoms":1,"multiplicity":"s","atoms":[12],"diaIDs":["dkl@`@fTeYWUx[`@j`@_iB@bUP"]}]},{"from":7.0995375,"to":7.2204625,"integration":2,"signals":[{"delta":7.16,"nbAtoms":2,"multiplicity":"d","atoms":[15,16],"diaIDs":["dkl@`@fTfYUu[hBBk`@_iB@bUP"],"js":[{"coupling":8.37,"multiplicity":"d"}]}]},{"from":7.390000000000001,"to":7.49,"integration":2,"signals":[{"delta":7.44,"nbAtoms":2,"multiplicity":"m","atoms":[13,14],"diaIDs":["dkl@`@f\\bbbRQRXXHLj`@_iB@bUP"]}]}],"meta":{"mw":158.24316,"mf":"C12H14","em":158.10955,"unsaturation":6,"rn":"79887-09-5","mfcd":"MFCD00173885","bpLow":"102","ndLow":1.527,"ndHigh":"1.529"}},{"smiles":"N=1(NC(=O)C=2(C(C=1Cl)=CC=CC=2))","solvent":"DMSO","nucleus":"1H","names":["4-chloro-1,2-dihydrophthalazin-1-one","4-Chlor-1,2-dihydrophthalazin-1-on"],"ocl":{"idCode":"dcmH`DIPbDfVUVngYhHD`@@","coordinates":"!B@PBw?Hc|@P@A@Da}bOrH?H`B?`BH?P"},"jcampURL":"./jcamp/154948.jdx","meta":{"mw":180.5937,"mf":"C8H5N2OCl","em":180.00904,"unsaturation":7,"rn":"2257-69-4","mfcd":"MFCD00102192","mpLow":"266","mpHigh":"270"}},{"smiles":"C1(N)(=CC=C(C=C1)CCCCCC)","solvent":"CDCl3","nucleus":"1H","names":["4-hexylaniline"],"ocl":{"idCode":"dkn@@@RYWUVf`@jj@@","coordinates":"!BbOuH?Oy?BOuH?_y?ROvH?Ha}b@JH_X`B"},"jcampURL":"./jcamp/154954.jdx","ranges":[{"from":0.87,"to":0.9700000000000001,"integration":3,"signals":[{"delta":0.92,"nbAtoms":3,"multiplicity":"m","atoms":[29,30,31],"diaIDs":["dg^@`KBYRUUYWtzjh@H@GzP`HeT"]}]},{"from":2.48,"to":2.5799999999999996,"integration":2,"signals":[{"delta":2.53,"nbAtoms":2,"multiplicity":"m","atoms":[19,20],"diaIDs":["dg^@`CBYRYeUuEZ``bhbJ@_iB@bUP"]}]},{"from":3.5100000000000002,"to":3.61,"integration":1,"signals":[{"delta":3.56,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]},{"from":6.6000000000000005,"to":6.7,"integration":2,"signals":[{"delta":6.65,"nbAtoms":2,"multiplicity":"m","atoms":[15,16],"diaIDs":["dg^@`BBYRYg]U[hHBjh@GzP`HeT"]}]},{"from":6.96,"to":7.06,"integration":2,"signals":[{"delta":7.01,"nbAtoms":2,"multiplicity":"m","atoms":[17,18],"diaIDs":["dg^@`IBYRYeWu[hBBjh@GzP`HeT"]}]}],"meta":{"mw":177.28986,"mf":"C12H19N","em":177.151749,"unsaturation":4}},{"smiles":"S(C=1(C=CC(=CC=1)CC))(=O)(=O)Cl","solvent":"CDCl3","nucleus":"1H","names":["4-ethylbenzene-1-sulfonyl","chloride","4-ethylbenzene-1-sulfonyl chloride","4-Ethylbenzol-1-sulfonsäurechlorid"],"ocl":{"idCode":"dcLDPDpHb@cHiCDedLrp@T@@","coordinates":"!BBOq[qBSDROuH@oy?RGuH__y?|@Op_@"},"jcampURL":"./jcamp/154960.jdx","ranges":[{"from":1.22105,"to":1.35895,"integration":3,"signals":[{"delta":1.29,"nbAtoms":3,"multiplicity":"t","atoms":[18,19,20],"diaIDs":["dklDpMLIfPaXaIVUvnFh@JT@GzP`HeT"],"js":[{"coupling":7.58,"multiplicity":"t"}]}]},{"from":2.7009749999999997,"to":2.859025,"integration":2,"signals":[{"delta":2.78,"nbAtoms":2,"multiplicity":"q","atoms":[16,17],"diaIDs":["dklDpMLIfPaXaIfuvnFh@JTbJ@_iB@bUP"],"js":[{"coupling":7.74,"multiplicity":"q"}]}]},{"from":7.390000000000001,"to":7.49,"integration":2,"signals":[{"delta":7.44,"nbAtoms":2,"multiplicity":"m","atoms":[14,15],"diaIDs":["dklDpMLIfPaXcHhhddYFz@`jT@GzP`HeT"]}]},{"from":7.9,"to":8,"integration":2,"signals":[{"delta":7.95,"nbAtoms":2,"multiplicity":"m","atoms":[12,13],"diaIDs":["dklDpAdId`chcHhheHdvVBBTh@GzP`HeT"]}]}],"meta":{"mw":204.67646,"mf":"C8H9O2ClS","em":204.001177,"unsaturation":null,"rn":"16712-69-9","mfcd":"MFCD00041480","bpLow":"134","bpHigh":136,"bpPressure":7,"ndLow":1.544}},{"smiles":"C1(=NC(SC)=NC=C1Cl)(C(=O)O)","solvent":"DMSO","nucleus":"1H","names":["5-chloro-2-(methylthio)pyrimidine-4-carboxylic","acid","5-chloro-2-(methylthio)pyrimidine-4-carboxylic acid","5-Chlor-2-(methylthio)-pyrimidin-4-carbonsäure"],"ocl":{"idCode":"dcMDPBXYBHTHrJJIJXmtA@u@@@","coordinates":"!BbOuA_|aBROwW_\\a}bHK~O{]|JKuh{@"},"jcampURL":"./jcamp/154966.jdx","ranges":[{"from":2.49,"to":2.59,"integration":3,"signals":[{"delta":2.54,"nbAtoms":3,"multiplicity":"s","atoms":[14,15,16],"diaIDs":["dkmDpBkSBYPHVHRUe[[aj@Bf@A~dHBIU@"]}]},{"from":8.87,"to":8.97,"integration":1,"signals":[{"delta":8.92,"nbAtoms":1,"multiplicity":"s","atoms":[12],"diaIDs":["dkmDpDGSBYjHxHRYYmya`Hbf@A~dHBIU@"]}]}],"meta":{"mw":204.6367,"mf":"C6H5N2O2ClS","em":203.976025,"unsaturation":null,"rn":"61727-33-1","mfcd":"MFCD00173907","mpLow":"204","mpHigh":"205"}},{"smiles":"C(C1(CCC(CC1)O))(F)(F)F","solvent":"CDCl3","nucleus":"1H","names":["4-(trifluoromethyl)cyclohexan-1-ol"],"ocl":{"idCode":"dmtHpEBPRPrPrJPqIXYjjjh@@","coordinates":"!BMwrwoPE?_hBH@c\\B?`C~@K\\B@P@"},"jcampURL":"./jcamp/154972.jdx","meta":{"mw":168.15734,"mf":"C7H11OF3","em":168.076199,"unsaturation":1}},{"smiles":"C(C1(CCC(CC1)=O))(F)(F)F","solvent":"CDCl3","nucleus":"1H","names":["4-(trifluoromethyl)cyclohexan-1-one"],"ocl":{"idCode":"dmtHpEBPRPrPrJPqIXYjjjX@@","coordinates":"!BO`CH`{\\}Oh@HPe_|ohB~@M]|_h@"},"jcampURL":"./jcamp/154978.jdx","meta":{"mw":166.14146,"mf":"C7H9OF3","em":166.060549,"unsaturation":2}},{"smiles":"C(C1(=NC=CC=C1))(C=2(C=CC=CC=2))N.Cl.Cl","solvent":"DMSO","nucleus":"1H","names":["1-phenyl-1-pyridin-2-ylmethanamine","dihydrochloride","1-phenyl-1-pyridin-2-ylmethanamine dihydrochloride","Phenyl-(2-pyridyl)-methylamin Hydrochlorid"],"ocl":{"idCode":"f`~PA@DRADPbL@tTRTlRWAN|AAP@@@@","coordinates":"!B_jetfS_|bOs~@K]}?`AH@oz?u?rw_Wx@m?rw?Gz@"},"jcampURL":"./jcamp/154984.jdx","meta":{"mw":257.16316,"mf":"C12H14N2Cl2","em":256.053402,"unsaturation":6,"rn":"59575-91-6","mfcd":"MFCD07289137","mpLow":"226","mpHigh":"228"}},{"smiles":"N=1(C(=CC(=NC=1C)C)NN)","solvent":"DMSO","nucleus":"1H","names":["4-hydrazino-2,6-dimethylpyrimidine","4-Hydrazino-2,6-dimethylpyrimidin"],"ocl":{"idCode":"deT`@@rnrQQQJtHPTP@@","coordinates":"!B]?qH?C_}?`C~@Hc}m?pH?Gx@"},"jcampURL":"./jcamp/154990.jdx","ranges":[{"from":4.2286125000000006,"to":4.3313875,"integration":2,"signals":[{"delta":4.28,"nbAtoms":2,"multiplicity":"d","atoms":[15,16],"diaIDs":["dmt``LKeBYRVUeXZ@Hh@GzP`HeT"],"js":[{"coupling":1.11,"multiplicity":"d"}]}]},{"from":6.3100000000000005,"to":6.41,"integration":1,"signals":[{"delta":6.36,"nbAtoms":1,"multiplicity":"s","atoms":[11],"diaIDs":["dmt``HPaBYR[eYxZ`@h@GzP`HeT"]}]},{"from":8.03,"to":8.13,"integration":1,"signals":[{"delta":8.08,"nbAtoms":1,"multiplicity":"m","atoms":[10],"diaIDs":["dmt``BiiBYrJJJIEa`Hb`@_iB@bUP"]}]}],"meta":{"mw":138.1734,"mf":"C6H10N4","em":138.090546,"unsaturation":4,"rn":"14331-56-7","mfcd":"MFCD00102150","mpLow":"189","mpHigh":"190"}},{"smiles":"C1(=C(C=C(C(=C1)Br)C(=O)O)Br)(C(=O)O)","solvent":"DMSO","nucleus":"1H","names":["2,5-dibromoterephthalic","acid"],"ocl":{"idCode":"dg\\BPND{CDwDrJJIQHjMLDCEL@@","coordinates":"!Bmww~_s_|RGtw_[_}?k~H?K\\BMpHw__x@m?t"},"jcampURL":"./jcamp/154996.jdx","ranges":[{"from":7.96,"to":8.06,"integration":2,"signals":[{"delta":8.01,"nbAtoms":2,"multiplicity":"s","atoms":[14,15],"diaIDs":["do|BpMNwBYKDWDRYfyYffBBbY`@_iB@bUP"]}]}],"meta":{"mw":323.92376,"mf":"C8H4O4Br2","em":321.847632,"unsaturation":6}},{"smiles":"C=1(C2(=C(C=CC=1)C=CN2))(C(OC)=O)","solvent":"CDCl3","nucleus":"1H","names":["methyl","1H-indole-7-carboxylate"],"ocl":{"idCode":"dk^D@NADfVyVgUMjBBHP@","coordinates":"!BmpJw__x@]pJH?K_|DFW~POx@[E`w@a@Z"},"jcampURL":"./jcamp/155002.jdx","ranges":[{"from":3.95,"to":4.05,"integration":3,"signals":[{"delta":4,"nbAtoms":3,"multiplicity":"s","atoms":[13,14,15],"diaIDs":["dg~D`NePfTfYYmvGS`Haja@GzP`HeT","dg~D`IWPf\\bbRbRbMMIp@ULq@C}HPDRj@","dg~D`Ntpf\\bbbTQtsCtpDPsQ@C}HPDRj@"]}]},{"from":6.5632875,"to":6.6767125,"integration":1,"signals":[{"delta":6.62,"nbAtoms":1,"multiplicity":"dd","atoms":[],"diaIDs":[],"js":[{"coupling":3.16,"multiplicity":"d"},{"coupling":2.21,"multiplicity":"d"}]}]},{"from":7.10065,"to":7.23935,"integration":1,"signals":[{"delta":7.17,"nbAtoms":1,"multiplicity":"t","atoms":[18],"diaIDs":["dg~D`AP`fTe[fUeO[jXHHa@GzP`HeT"],"js":[{"coupling":7.74,"multiplicity":"t"}]}]},{"from":7.28,"to":7.38,"integration":1,"signals":[{"delta":7.33,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":9.828812500000002,"to":9.9311875,"integration":1,"signals":[{"delta":9.88,"nbAtoms":1,"multiplicity":"d","atoms":[17],"diaIDs":["dg~D`AP`fTe[fUeO[jXHHa@GzP`HeT"],"js":[{"coupling":0.95,"multiplicity":"d"}]}]}],"meta":{"mw":175.18646,"mf":"C10H9NO2","em":175.063329,"unsaturation":7}},{"smiles":"C12(C(=O)O)(CC3(O)(CC(C1)CC(C2)C3))","solvent":"DMSO","nucleus":"1H","names":["3-hydroxyadamantane-1-carboxylic","acid","3-hydroxyadamantane-1-carboxylic acid","3-Hydroxyadamantan-1-carbonsäure"],"ocl":{"idCode":"fgAA`@@HTdwRkRKTcRluUUUU@@@","coordinates":"!BpX]kmSSM?mSlePI?{Biljopb_kalUQH[sF\\"},"jcampURL":"./jcamp/155008.jdx","meta":{"mw":196.24504,"mf":"C11H16O3","em":196.109945,"unsaturation":4,"rn":"42711-75-1","mfcd":"MFCD00193929","mpLow":"203","mpHigh":"204"}},{"smiles":"C=1(C=CC=C2(C=1NC=C2))(C(=O)O)","solvent":"DMSO","nucleus":"1H","names":["1H-indole-7-carboxylic","acid","1H-indole-7-carboxylic acid","1H-Indol-7-carbonsäure"],"ocl":{"idCode":"dcnD@FADfyeXUgV``bD@@","coordinates":"!BR@JH__x@b@Hw@nAe?hC~`JrXm?s`F`"},"jcampURL":"./jcamp/155014.jdx","ranges":[{"from":6.483875,"to":6.596125,"integration":1,"signals":[{"delta":6.54,"nbAtoms":1,"multiplicity":"dd","atoms":[18],"diaIDs":["dk^D`HWPfTfYYyiiNhFAb@A~dHBIU@"],"js":[{"coupling":3,"multiplicity":"d"},{"coupling":1.9,"multiplicity":"d"}]}]},{"from":7.03105,"to":7.16895,"integration":1,"signals":[{"delta":7.1,"nbAtoms":1,"multiplicity":"t","atoms":[15],"diaIDs":["dk^D`Ntpf\\bbbTQtX^f@bFX`A~dHBIU@"],"js":[{"coupling":7.58,"multiplicity":"t"}]}]},{"from":7.3029,"to":7.4171000000000005,"integration":1,"signals":[{"delta":7.36,"nbAtoms":1,"multiplicity":"t","atoms":[16],"diaIDs":["dk^D`FtpfTfYWnIaVdHHZ@A~dHBIU@"],"js":[{"coupling":2.84,"multiplicity":"t"}]}]},{"from":7.6795375,"to":7.889475,"integration":2,"signals":[{"delta":7.74,"nbAtoms":1,"multiplicity":"dd","atoms":[],"diaIDs":[],"js":[{"coupling":7.42,"multiplicity":"d"},{"coupling":0.95,"multiplicity":"d"}]},{"delta":7.83,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":7.58,"multiplicity":"d"}]}]},{"from":11.02,"to":11.120000000000001,"integration":1,"signals":[{"delta":11.07,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]},{"from":12.938225000000001,"to":13.041775,"integration":1,"signals":[{"delta":12.99,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":1.42,"multiplicity":"d"}]}]}],"meta":{"mw":161.15958,"mf":"C9H7NO2","em":161.047679,"unsaturation":7,"rn":"1670-83-3","mfcd":"MFCD00210442","mpLow":"202","mpHigh":"204"}},{"smiles":"C=1(N)(C=2(C(C=CC=1)=NON=2))","solvent":"CDCl3","nucleus":"1H","names":["2,1,3-benzoxadiazol-4-amine","2,1,3-Benzoxadiazol-4-amin"],"ocl":{"idCode":"dewH@HS`ReUgBFZViZ@@","coordinates":"!BdybSi~}e{qjw@k]}?`Bw_[\\B"},"jcampURL":"./jcamp/155020.jdx","meta":{"mw":135.1257,"mf":"C6H5N3O","em":135.043262,"unsaturation":6,"rn":"767-63-5","mfcd":"MFCD00168448","mpLow":"109","mpHigh":"111"}},{"smiles":"C(=O)(C(CCC(C(=O)OCC)Br)Br)OCC","solvent":"CDCl3","nucleus":"1H","names":["diethyl","2,5-dibromohexanedioate","diethyl 2,5-dibromohexanedioate","2,5-Dibromhexandisäurediethylester","meso-2,5-Dibromhexandisäurediethylester"],"ocl":{"idCode":"f`~@Q@BTMXFHkDrJJKIJFYUMUTu@@@","coordinates":"!B?g~w_Ta}?g~w@h`BMwvH_[\\B?g}H@ox@bGuH@ha}"},"jcampURL":"./jcamp/155026.jdx","meta":{"mw":360.04104,"mf":"C10H16O4Br2","em":357.941532,"unsaturation":2,"rn":"869-10-3","mfcd":"MFCD00276565","mpLow":"66","mpHigh":"68"}},{"smiles":"C2(C3(=C(C=1(C=CC(=CC=12)Br))C=CC(=C3)Br))(=O)","solvent":"CDCl3","nucleus":"1H","names":["2,7-dibromo-9H-fluoren-9-one"],"ocl":{"idCode":"f`iAA@A@qOXbSJwNjtyIUgPACPA@@@@","coordinates":"!BpJYT^~i`pJ[@iaaSFfC~_qbl@O{@fUPDUHQ@f\\AY"},"jcampURL":"./jcamp/155032.jdx","ranges":[{"from":7.329924999999999,"to":7.450075,"integration":2,"signals":[{"delta":7.39,"nbAtoms":2,"multiplicity":"d","atoms":[18,20],"diaIDs":["fhyAC@C@f]X`\\SHhheEDlcfByIwhBHBPH`@GzPPBIU@","fhyAC@C@fRX`\\QIf]VU}gIJ]zB@hDBH@A~dD@bUP"],"js":[{"coupling":8.06,"multiplicity":"d"}]}]},{"from":7.56755,"to":7.69245,"integration":2,"signals":[{"delta":7.63,"nbAtoms":2,"multiplicity":"dd","atoms":[17,21],"diaIDs":["fhyAC@C@fRX`\\QIf]VU}gIJ]zB@hDBH@A~dD@bUP","fhyAC@I@fRX`\\SHhhieDTdnBUiwhH`Z@H@@GzPPBIU@"],"js":[{"coupling":1.9,"multiplicity":"d"},{"coupling":8.06,"multiplicity":"d"}]}]},{"from":7.7178249999999995,"to":7.822175,"integration":2,"signals":[{"delta":7.77,"nbAtoms":2,"multiplicity":"d","atoms":[16,19],"diaIDs":["fhyAC@I@fRX`\\SHhhieDTdnBUiwhH`Z@H@@GzPPBIU@","fhyAC@C@f]X`\\SHhheEDlcfByIwhBHBPH`@GzPPBIU@"],"js":[{"coupling":1.74,"multiplicity":"d"}]}]}],"meta":{"mw":337.99764,"mf":"C13H6OBr2","em":335.878537,"unsaturation":10}},{"smiles":"C12(CC3(CC(C1)CC(C2)C3))(CBr)","solvent":"CDCl3","nucleus":"1H","names":["1-(bromomethyl)adamantane"],"ocl":{"idCode":"dc\\@`@qDeiUgiEQvjjjj`@","coordinates":"!B[JilePI??mQle_pb[JiljozhaDUleP"},"jcampURL":"./jcamp/155038.jdx","meta":{"mw":229.15998,"mf":"C11H17Br","em":228.051361,"unsaturation":3}},{"smiles":"C(C=CC(C=CC(=O)O)=O)(=O)O","solvent":"DMSO","nucleus":"1H","names":["4-oxohepta-2,5-dienedioic","acid"],"ocl":{"idCode":"dctJ@@QeuIm[VZYfXDrz@","coordinates":"!B?`BH@k\\Bmwvw@ox@Mwvw@k]}?g|w@`"},"jcampURL":"./jcamp/155044.jdx","meta":{"mw":170.11964,"mf":"C7H6O5","em":170.021525,"unsaturation":5}},{"smiles":"[N+](C=1(C(=CC(=C(C=1)OC)OC)CC(=O)O))([O-])=O","solvent":"DMSO","nucleus":"1H","names":["2-(4,5-dimethoxy-2-nitrophenyl)acetic","acid"],"ocl":{"idCode":"fhq`pBH@QhugPeGIMsJjrbdtAATu@@@","coordinates":"!B]{tw_@E?m{uH?XF?mwrAot`Cm{uH@xE?`[|w_@bBR@L"},"jcampURL":"./jcamp/155050.jdx","meta":{"mw":241.19834,"mf":"C10H11NO6","em":241.058639,"unsaturation":6}},{"smiles":"C=1([N+]([O-])=O)(C=C(C(F)(F)F)C(=CC=1N)Cl)","solvent":"CDCl3","nucleus":"1H","names":["5-chloro-2-nitro-4-(trifluoromethyl)aniline","5-Chlor-2-nitro-4-(trifluormethyl)-anilin"],"ocl":{"idCode":"do}DIMNwBHFPfPVPNW{HhhdiDgFz@`ji`@@","coordinates":"!BUsw~gu]BU{wHoY\\}exKV_wcmxDiWPe^}?i~W``"},"jcampURL":"./jcamp/155056.jdx","meta":{"mw":240.56776,"mf":"C7H4N2O2ClF3","em":239.991339,"unsaturation":5,"rn":"35375-74-7","mfcd":"MFCD01312277","mpLow":"113","mpHigh":"114"}},{"smiles":"C=1(C(=O)OC)(C(=CC=C(C=1)OC)Br)","solvent":"CDCl3","nucleus":"1H","names":["methyl","2-bromo-5-methoxybenzoate"],"ocl":{"idCode":"dklL`NGPqLbbbTQVZXHFJ`@@","coordinates":"!BbGw~_x`BmwvH_Xa}?k|w@h`BmwuH_X`B"},"jcampURL":"./jcamp/155062.jdx","ranges":[{"from":3.72,"to":3.82,"integration":1,"signals":[{"delta":3.77,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]},{"from":3.8400000000000003,"to":3.94,"integration":1,"signals":[{"delta":3.89,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]},{"from":6.7749875,"to":6.9050125,"integration":1,"signals":[{"delta":6.84,"nbAtoms":1,"multiplicity":"dd","atoms":[15],"diaIDs":["dg\\LPBtpfYqDfYU~vFBBJZ@A~dHBIU@"],"js":[{"coupling":8.85,"multiplicity":"d"},{"coupling":3.16,"multiplicity":"d"}]}]},{"from":7.216049999999999,"to":7.32395,"integration":1,"signals":[{"delta":7.27,"nbAtoms":1,"multiplicity":"d","atoms":[14],"diaIDs":["dg\\LPIWPfRqDfYy[vFBBIj@A~dHBIU@"],"js":[{"coupling":3.16,"multiplicity":"d"}]}]},{"from":7.4089374999999995,"to":7.5310625,"integration":1,"signals":[{"delta":7.47,"nbAtoms":1,"multiplicity":"d","atoms":[13],"diaIDs":["dg\\LPFWPfQqLbbbbbb_S@TPu@@RDADj`"],"js":[{"coupling":8.85,"multiplicity":"d"}]}]}],"meta":{"mw":245.07146,"mf":"C9H9O3Br","em":243.973506,"unsaturation":5}},{"smiles":"S(CS(=O)(=O)C)(=O)(=O)Cl","solvent":"CDCl3","nucleus":"1H","names":["methylmethanedisulfonyl","chloride"],"ocl":{"idCode":"diDBpDqnBH`HhHrJPjRVe`@","coordinates":"!B~AH{VLpD@FwPDlrXRwcx[P"},"jcampURL":"./jcamp/155068.jdx","ranges":[{"from":3.2600000000000002,"to":3.36,"integration":3,"signals":[{"delta":3.31,"nbAtoms":3,"multiplicity":"m","atoms":[11,12,13],"diaIDs":["dedBHLHYBYPHXHzHrIRERTmR`C}HPDRj@"]}]},{"from":4.9990125,"to":5.1009875,"integration":2,"signals":[{"delta":5.05,"nbAtoms":2,"multiplicity":"d","atoms":[9,10],"diaIDs":["dedBHJ[aBYPHpHJHRYijjUZHhA~dHBIU@"],"js":[{"coupling":0.79,"multiplicity":"d"}]}]}],"meta":{"mw":192.6427,"mf":"C2H5O4ClS2","em":191.931777,"unsaturation":null}},{"smiles":"C1(=CN=CO1)(C=2(C=CC(=CC=2)N))","solvent":"CDCl3","nucleus":"1H","names":["4-(1,3-oxazol-5-yl)aniline","4-(1,3-Oxazol-5-yl)-anilin"],"ocl":{"idCode":"dcmH@JtLdTRaRqUJuJ@E@@@","coordinates":"!BsuJTaG]}c`A}BA]B?m}WOQ]}?m~W_P"},"jcampURL":"./jcamp/155074.jdx","meta":{"mw":160.17552,"mf":"C9H8N2O","em":160.063663,"unsaturation":7,"rn":"1008-95-3","mfcd":"MFCD00052192","mpLow":"150","mpHigh":"151"}},{"smiles":"C=2(N1(CCOCC1))(C(=CC(=CC=2)N)Cl)","solvent":"CDCl3","nucleus":"1H","names":["3-chloro-4-morpholinoaniline"],"ocl":{"idCode":"dg}H`BVpbLbbbTRRKR]pPTUQ@@","coordinates":"!BMxHA@C^}RHKW`m\\BrGtAPC^}MwwH`d`B_d@"},"jcampURL":"./jcamp/155080.jdx","ranges":[{"from":2.89,"to":2.9899999999999998,"integration":4,"signals":[{"delta":2.94,"nbAtoms":4,"multiplicity":"m","atoms":[16,17,18,19],"diaIDs":["foAQA@BB\\BYeDILsjvkNV]A@UUQ@@RB@QJh","foAQA@HR\\BYyDYDhdhUDdpUgT@QUTP@Ot``DRj@","foAQA@DNXBYUDYEEDhmD\\rQkUUAPEDHT@_iA@HeT"]}]},{"from":3.5,"to":3.5999999999999996,"integration":2,"signals":[{"delta":3.55,"nbAtoms":2,"multiplicity":"s","atoms":[21,22],"diaIDs":["foAQA@DNXBYUDYEEDhmD\\rQkUUAPEDHT@_iA@HeT"]}]},{"from":3.8000000000000003,"to":3.9,"integration":4,"signals":[{"delta":3.85,"nbAtoms":4,"multiplicity":"m","atoms":[23,24,25,26],"diaIDs":["foAQA@JNPBYUDILj|s}FFmUUA@TPaPA~dD@bUP"]}]},{"from":6.495975,"to":6.624025,"integration":1,"signals":[{"delta":6.56,"nbAtoms":1,"multiplicity":"dd","atoms":[20],"diaIDs":["foAQA@DNXBYUDYEEDhmD\\rQkUUAPEDHT@_iA@HeT"],"js":[{"coupling":8.53,"multiplicity":"d"},{"coupling":2.69,"multiplicity":"d"}]}]},{"from":6.6966375,"to":6.8033625,"integration":1,"signals":[{"delta":6.75,"nbAtoms":1,"multiplicity":"d","atoms":[14],"diaIDs":["foAQA@FB\\BYIDYEEEMCLerUgPQDUTP@Ot``DRj@"],"js":[{"coupling":2.69,"multiplicity":"d"}]}]},{"from":6.829337499999999,"to":6.9506625,"integration":1,"signals":[{"delta":6.89,"nbAtoms":1,"multiplicity":"d","atoms":[15],"diaIDs":["foAQA@BZ\\BYeDYEEDhhdjqUgPPUETP@Ot``DRj@"],"js":[{"coupling":8.53,"multiplicity":"d"}]}]}],"meta":{"mw":212.67922,"mf":"C10H13N2OCl","em":212.07164,"unsaturation":5}},{"smiles":"C(C=1(C=C(C(=O)O)C=CC=1))(F)(F)F","solvent":"DMSO","nucleus":"1H","names":["3-(Trifluoromethyl)benzoic","acid"],"ocl":{"idCode":"dklDpMLIAICICHiCDeMAVj@HX@@","coordinates":"!BrW?`mWcbU{uW`oy_e{uWOU^B?e?~HI^}"},"jcampURL":"./jcamp/155086.jdx","meta":{"mw":190.1197,"mf":"C8H5O2F3","em":190.024164,"unsaturation":5}},{"smiles":"N1(N=C(C)C(=C1Cl)C=O)(C)","solvent":"CDCl3","nucleus":"1H","names":["5-chloro-1,3-dimethyl-1H-pyrazole-4-carbaldehyde","5-Chlor-1,3-dimethyl-1H-pyrazol-4-carboxaldehyd"],"ocl":{"idCode":"deUH`DJPbLbbbaQMSUR`@","coordinates":"!BXAhXd~i`FJs~_pC~Tq`lFK|q"},"jcampURL":"./jcamp/155093.jdx","ranges":[{"from":2.39,"to":2.4899999999999998,"integration":3,"signals":[{"delta":2.44,"nbAtoms":3,"multiplicity":"s","atoms":[14,15,16],"diaIDs":["dmuHPDqPfVbDeegzzjYi`A~dHBIU@","dmuHPNE@fVbDfyf~FYjZ`A~dHBIU@"]}]},{"from":3.7600000000000002,"to":3.86,"integration":3,"signals":[{"delta":3.81,"nbAtoms":3,"multiplicity":"s","atoms":[10,11,12],"diaIDs":["dmuHPLiPfYbDeeeZZffi`A~dHBIU@"]}]},{"from":9.79,"to":9.89,"integration":1,"signals":[{"delta":9.84,"nbAtoms":1,"multiplicity":"s","atoms":[13],"diaIDs":["dmuHPDqPfVbDeegzzjYi`A~dHBIU@"]}]}],"meta":{"mw":158.58758,"mf":"C6H7N2OCl","em":158.02469,"unsaturation":4,"rn":"27006-76-4","mfcd":"MFCD00052538","mpLow":"78","mpHigh":"79"}},{"smiles":"C=1(C#N)(C(=CC=C(C=1)Cl)O)","solvent":"DMSO","nucleus":"1H","names":["5-chloro-2-hydroxybenzonitrile"],"ocl":{"idCode":"deVH`AdHaIe[Zz@Hx@@","coordinates":"!Bm?vw?Oy?M?vw_W_|?g~w@g]}"},"jcampURL":"./jcamp/155099.jdx","ranges":[{"from":6.96875,"to":7.0912500000000005,"integration":1,"signals":[{"delta":7.03,"nbAtoms":1,"multiplicity":"d","atoms":[12],"diaIDs":["dmvHPEDIdhaIf]]n``Jp@_iB@bUP"],"js":[{"coupling":9,"multiplicity":"d"}]}]},{"from":7.4853875,"to":7.6146125,"integration":1,"signals":[{"delta":7.55,"nbAtoms":1,"multiplicity":"dd","atoms":[11],"diaIDs":["dmvHPEHIfXaIf^Ua``bp@_iB@bUP"],"js":[{"coupling":9,"multiplicity":"d"},{"coupling":2.69,"multiplicity":"d"}]}]},{"from":7.716637499999999,"to":7.8233625,"integration":1,"signals":[{"delta":7.77,"nbAtoms":1,"multiplicity":"d","atoms":[10],"diaIDs":["dmvHPAdIehaIfY[e`bN@@_iB@bUP"],"js":[{"coupling":2.69,"multiplicity":"d"}]}]},{"from":11.37,"to":11.47,"integration":1,"signals":[{"delta":11.42,"nbAtoms":1,"multiplicity":"s","atoms":[13],"diaIDs":["dmvHPA`IeXcHeEDd^f``r@A~dHBIU@"]}]}],"meta":{"mw":153.56776,"mf":"C7H4NOCl","em":152.998141,"unsaturation":6}},{"smiles":"S1(C(C(=O)O)=C(NC(=O)C)C=C1)","solvent":"DMSO","nucleus":"1H","names":["3-(acetylamino)thiophene-2-carboxylic","acid"],"ocl":{"idCode":"dcNL`FxU@HrQQISFYULsSP@@","coordinates":"!ByrshKNj`G~WehELXfS}{UMIPTq`@S`"},"jcampURL":"./jcamp/155105.jdx","ranges":[{"from":2.1100000000000003,"to":2.21,"integration":3,"signals":[{"delta":2.16,"nbAtoms":3,"multiplicity":"s","atoms":[16,17,18],"diaIDs":["dknLPBsSBYDHRVvYxUiijV`A~dHBIU@"]}]},{"from":7.7730875,"to":7.8869125,"integration":1,"signals":[{"delta":7.83,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":5.53,"multiplicity":"d"}]}]},{"from":7.9,"to":8,"integration":1,"signals":[{"delta":7.95,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":10.09,"to":10.190000000000001,"integration":1,"signals":[{"delta":10.14,"nbAtoms":1,"multiplicity":"s","atoms":[14],"diaIDs":["dknLPH[SBYDHrJJJJJpUjYjV`A~dHBIU@"]}]},{"from":13.379999999999999,"to":13.48,"integration":1,"signals":[{"delta":13.43,"nbAtoms":1,"multiplicity":"m","atoms":[15],"diaIDs":["dknLPAcMBYhHRVy[{iiijfPA~dHBIU@"]}]}],"meta":{"mw":185.20258,"mf":"C7H7NO3S","em":185.014664,"unsaturation":null}},{"smiles":"C=1(C(=NN(C=1)C)N)(Br)","solvent":"CDCl3","nucleus":"1H","names":["4-bromo-1-methyl-1H-pyrazol-3-amine","4-Brom-1-methyl-1H-pyrazol-3-amin"],"ocl":{"idCode":"daG@`Bi`qLbbbIMRuP@@","coordinates":"!B`bT@?oxS?aLBv`He@\\l"},"jcampURL":"./jcamp/155111.jdx","meta":{"mw":176.01664,"mf":"C4H6N3Br","em":174.974508,"unsaturation":3,"rn":"146941-72-2","mfcd":"MFCD00663065","mpLow":"90","mpHigh":"93"}},{"smiles":"S1(C(C(=O)OC)=C(C=C1C2(=CC=C(C=C2)Cl))N)","solvent":"DMSO","nucleus":"1H","names":["methyl","3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate","methyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate","3-Amino-5-(4-chlorphenyl)thiophen-2-carbonsäuremethylester"],"ocl":{"idCode":"fhi`a@KN|BHDDYEDeeDdeCQbmP@TuSP`@@","coordinates":"!BG~jYpGlkGqkozklkGqigd~U`Yzq??a}eTqbYwwmTGvT"},"jcampURL":"./jcamp/155117.jdx","meta":{"mw":267.7354,"mf":"C12H10NO2ClS","em":267.012076,"unsaturation":null,"rn":"91076-93-6","mfcd":"MFCD00052591","mpLow":"140","mpHigh":"141"}},{"smiles":"S1(C(C(=O)OC)=C(C(=C1)Br)O)","solvent":"CDCl3","nucleus":"1H","names":["methyl","4-bromo-3-hydroxythiophene-2-carboxylate"],"ocl":{"idCode":"dmtLPBFPqFBDfY~zZfZZ`@","coordinates":"!BTv]??nh_TqceGv^SGvVYwwmTGvT"},"jcampURL":"./jcamp/155123.jdx","ranges":[{"from":3.87,"to":3.9699999999999998,"integration":3,"signals":[{"delta":3.92,"nbAtoms":3,"multiplicity":"s","atoms":[13,14,15],"diaIDs":["dcLLpDJPfVBMqLbRfbTHkTtuR@Ota@QJh","dcLLpHePfZBNqLbTTTtmCSUKT@Ota@QJh"]}]},{"from":7.32,"to":7.42,"integration":1,"signals":[{"delta":7.37,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]},{"from":9.68,"to":9.780000000000001,"integration":1,"signals":[{"delta":9.73,"nbAtoms":1,"multiplicity":"s","atoms":[12],"diaIDs":["dcLLpDJPfVBMqLbRfbTHkTtuR@Ota@QJh"]}]}],"meta":{"mw":237.0727,"mf":"C6H5O3BrS","em":235.914276,"unsaturation":null}},{"smiles":"S1(C(C(=O)OC)=C(C(=C1)Br)OC)","solvent":"CDCl3","nucleus":"1H","names":["methyl","4-bromo-3-methoxythiophene-2-carboxylate"],"ocl":{"idCode":"dcLLPBePqFBLbbbRLuMSMST@@","coordinates":"!BTv]??nh_TqceGv^SosD_YYg_^uP_YP"},"jcampURL":"./jcamp/155129.jdx","meta":{"mw":251.09958,"mf":"C7H7O3BrS","em":249.929926,"unsaturation":null}},{"smiles":"N=1(C2(=C(C(Cl)=NC=1)C=CS2))","solvent":"CDCl3","nucleus":"1H","names":["4-chlorothieno[2,3-d]pyrimidine","4-Chlorthieno[2,3-d]pyrimidin"],"ocl":{"idCode":"deu@PDxH`PaIeeZxY`BIH@@","coordinates":"!B?k|w_Xa}?g|A_v@ZbGw`yZqg"},"jcampURL":"./jcamp/155135.jdx","meta":{"mw":170.62282,"mf":"C6H3N2ClS","em":169.970545,"unsaturation":null,"rn":"14080-59-2","mfcd":"MFCD01312373","mpLow":"105"}},{"smiles":"N1(N=C(C(F)(F)F)C=C1)(C)","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-3-(trifluoromethyl)-1H-pyrazole"],"ocl":{"idCode":"deU@pJxIAICICHiCDepuSSP@@","coordinates":"!Btl~@LV}JTv_jGw?~YyOeG?y?"},"jcampURL":"./jcamp/155141.jdx","ranges":[{"from":3.8800000000000003,"to":3.98,"integration":3,"signals":[{"delta":3.93,"nbAtoms":3,"multiplicity":"s","atoms":[12,13,14],"diaIDs":["dmu@HDpIdYBYAYAIYWjfjejh@_iB@bUP"]}]},{"from":6.427037500000001,"to":6.5329625,"integration":1,"signals":[{"delta":6.48,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":2.37,"multiplicity":"d"}]}]},{"from":7.338425,"to":7.441574999999999,"integration":1,"signals":[{"delta":7.39,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":1.26,"multiplicity":"d"}]}]}],"meta":{"mw":150.1027,"mf":"C5H5N2F3","em":150.040482,"unsaturation":3}},{"smiles":"O1(C(=CC=C1OC2(=CC=CC=C2))C(=O)O)","solvent":"DMSO","nucleus":"1H","names":["5-phenoxy-2-furoic","acid","5-phenoxy-2-furoic acid","5-Phenoxy-2-furancarbonsäure"],"ocl":{"idCode":"foA@P@@HHIInUvUYrsfij`@P@@","coordinates":"!BilA{UF@ZFIOjXAbl@Oy`YPQTV\\C`yXQTAMQ`YP"},"jcampURL":"./jcamp/155147.jdx","meta":{"mw":204.18052,"mf":"C11H8O4","em":204.04226,"unsaturation":8,"rn":"60698-32-0","mfcd":"MFCD01925067","mpLow":"126","mpHigh":"127"}},{"smiles":"S1(C2(=C(C(=C1(N))C#N)CCN(C2)C))","solvent":"DMSO","nucleus":"1H","names":["2-amino-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile"],"ocl":{"idCode":"dk_@`LePBDifuUJiviZkj`@","coordinates":"!ByrshKI?ezbCeH@AYT~bT~AQx__@@VXBY"},"jcampURL":"./jcamp/155153.jdx","meta":{"mw":193.27334,"mf":"C9H11N3S","em":193.067367,"unsaturation":null}},{"smiles":"C2(=CC(=CC=1(C3(=C(NC=12)C=CC=C3)))Br)","solvent":"DMSO","nucleus":"1H","names":["3-bromo-9H-carbazole","3-Brom-9H-carbazol"],"ocl":{"idCode":"fgA`B@A@qDfUmmZLEHuh@J@@`@@","coordinates":"!BRGuH@oy?RGvH__y?xAi`YRrgLmA@ShBNLc@"},"jcampURL":"./jcamp/155159.jdx","meta":{"mw":246.10652,"mf":"C12H8NBr","em":244.98401,"unsaturation":9,"rn":"1592-95-6","mfcd":"MFCD00222621","mpLow":"195","mpHigh":"197"}},{"smiles":"N2(C=1(C=CC=CC=1))(C(=C(C=O)C(=N2)C)C)","solvent":"DMSO","nucleus":"1H","names":["3,5-dimethyl-1-phenyl-1H-pyrazole-4-carbaldehyde"],"ocl":{"idCode":"foAQ@@J\\AdRbbatRUNV\\tmT@D@@@","coordinates":"!B?MhBIPC~?iO~d?qZ@bU}IPDS?BU}I_xS?aO}IP"},"jcampURL":"./jcamp/155165.jdx","ranges":[{"from":9.93,"to":10.030000000000001,"integration":1,"signals":[{"delta":9.98,"nbAtoms":1,"multiplicity":"s","atoms":[15],"diaIDs":["f`qQB@B\\|BYrJJIQYSHldkTDEBuI@@RB@QJh"]}]}],"meta":{"mw":200.24028,"mf":"C12H12N2O","em":200.094963,"unsaturation":8}},{"smiles":"C1=2(C(C(=O)CC1C)=CC=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["3-methylindan-1-one"],"ocl":{"idCode":"dmLH@@RYeUIaUhHH`@@","coordinates":"!B_hBH`c\\B_`AHoWz@rHIH@c\\BRKt"},"jcampURL":"./jcamp/155171.jdx","meta":{"mw":146.1884,"mf":"C10H10O","em":146.073165,"unsaturation":6}},{"smiles":"C=1(C(=CC(C(Cl)=O)=CC=1)COC=2(C=CC=CC=2))","solvent":"CDCl3","nucleus":"1H","names":["3-(phenoxymethyl)benzoyl","chloride"],"ocl":{"idCode":"fhi@b@DJADYEMDeBeDepW`s@AT@@@@@","coordinates":"!BR@K~`Ha}bGs~_xc}bKw~ot`BbGuH@`F@rOuH@d`BbGt"},"jcampURL":"./jcamp/155199.jdx","meta":{"mw":246.69234,"mf":"C14H11O2Cl","em":246.044757,"unsaturation":9}},{"smiles":"C=1(C(=CC(C=O)=CC=1)COC=2(C=CC=CC=2))","solvent":"CDCl3","nucleus":"1H","names":["3-(phenoxymethyl)benzaldehyde","3-(Phenoxymethyl)benzaldehyd"],"ocl":{"idCode":"f`q@`@@RrIQIPiQILx{s@AT@@@@@","coordinates":"!BR@JH_Xa|?g~H?Xb}?k}H@ha}R@HA`Lc}R@IH@ha}"},"jcampURL":"./jcamp/155205.jdx","meta":{"mw":212.24728,"mf":"C14H12O2","em":212.08373,"unsaturation":9,"rn":"104508-27-2","mfcd":"MFCD09025913"}},{"smiles":"C=1(C(=CC(CBr)=CC=1)COC=2(C=CC=CC=2))","solvent":"CDCl3","nucleus":"1H","names":["1-(bromomethyl)-3-(phenoxymethyl)benzene"],"ocl":{"idCode":"f`qAB@I@qLbTRTJTRSNN}P@U@@@@@","coordinates":"!BR@JH_Xa|?g~H?Xb}?k}H@ha}R@HA`Lc}R@IH@ha}"},"jcampURL":"./jcamp/155211.jdx","meta":{"mw":277.16022,"mf":"C14H13OBr","em":276.014976,"unsaturation":8}},{"smiles":"C=1(C(=CC(CO)=CC=1)COC=2(C=CC=CC=2))","solvent":"CDCl3","nucleus":"1H","names":["[3-(phenoxymethyl)phenyl]methanol","[3-(Phenoxymethyl)phenyl]methanol"],"ocl":{"idCode":"f`q@`@@^rQQIJKKP|TZuA@@AP@@@","coordinates":"!BR@Jw@`F@rOtw_T`BR@Jw?Oz?bGvw@{_}?g~w@c]}"},"jcampURL":"./jcamp/155217.jdx","meta":{"mw":214.26316,"mf":"C14H14O2","em":214.09938,"unsaturation":8,"rn":"34904-99-9","mfcd":"MFCD09025916","mpLow":"58","mpHigh":"60"}},{"smiles":"N1(C=C(C(C(Cl)=O)=N1)Br)(C)","solvent":"CDCl3","nucleus":"1H","names":["4-bromo-1-methyl-1H-pyrazole-3-carbonyl","chloride"],"ocl":{"idCode":"deUHPBXPqNbDfYyIjVih@@","coordinates":"!BTv]??nh_yQ}SFF^SosGRtOy?"},"jcampURL":"./jcamp/155223.jdx","meta":{"mw":223.45676,"mf":"C5H4N2OBrCl","em":221.919551,"unsaturation":4}},{"smiles":"C=1(C2(=C(N=CN=1)N(N=C2)C))(Cl)","solvent":"CDCl3","nucleus":"1H","names":["4-chloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidine"],"ocl":{"idCode":"dmL``DxYBHRYYWkaf@HfH@@","coordinates":"!B@W~woTc}?g}~o~CjR@O`iRrgzn|"},"jcampURL":"./jcamp/155229.jdx","meta":{"mw":168.5867,"mf":"C6H5N4Cl","em":168.020273,"unsaturation":6}},{"smiles":"C=1(C=CC(=NC=1)CO)(Br)","solvent":"CDCl3","nucleus":"1H","names":["(5-bromopyrid-2-yl)methanol","(5-Brompyrid-2-yl)methanol"],"ocl":{"idCode":"difH`BDLQIe]ih@J@@","coordinates":"!B]xO~_s_|mwtw_S\\B]?vw@`"},"jcampURL":"./jcamp/155235.jdx","meta":{"mw":188.02364,"mf":"C6H6NOBr","em":186.963275,"unsaturation":4,"rn":"88139-91-7","mfcd":"MFCD04035597","mpLow":"59","mpHigh":"60"}},{"smiles":"C=1(C(=C(I)C=CC=1O)C=O)","solvent":"DMSO","nucleus":"1H","names":["5-hydroxy-2-iodobenzaldehyde","5-Hydroxy-2-iodbenzaldehyd"],"ocl":{"idCode":"deTD`AdJqIfUvz@`X@@","coordinates":"!Bb@I~@H`Cb@Jw?Hc|bOvw_X`B"},"jcampURL":"./jcamp/155241.jdx","meta":{"mw":248.0147,"mf":"C7H5O2I","em":247.933428,"unsaturation":5,"rn":"50765-11-2","mfcd":"MFCD09025923","mpLow":"125","mpHigh":"126"}},{"smiles":"B(C1(=CC(F)=CC=C1))(O)O","solvent":"DMSO","nucleus":"1H","names":["3-fluorophenylboronic","acid"],"ocl":{"idCode":"deTDPAdICjCHhdhYSP@U@@@","coordinates":"!BM{tw@oy?Mwtw__y?Mwpw_[z@"},"jcampURL":"./jcamp/155247.jdx","meta":{"mw":139.92064,"mf":"C6H6O2BF","em":140.044488,"unsaturation":null}},{"smiles":"O1(C(B(O)O)=CC=C1C=O)","solvent":"DMSO","nucleus":"1H","names":["5-formyl-2-furylboronic","acid"],"ocl":{"idCode":"deTB`@pYz`RVUzfZZjP@","coordinates":"!BABm`FabSzf@Xk@C~XFTDUJ[_"},"jcampURL":"./jcamp/155253.jdx","meta":{"mw":139.9017,"mf":"C5H5O4B","em":140.02809,"unsaturation":null}},{"smiles":"C(OC(C)(C)C)(=O)NCCN","solvent":"CDCl3","nucleus":"1H","names":["tert-Butyl","N-(2-aminoethyl)carbamate"],"ocl":{"idCode":"dmUD@LTDrJIJQUjjj@@","coordinates":"!B?c|h_]]}RLIW@jcJJMtA@M]}upH"},"jcampURL":"./jcamp/155259.jdx","meta":{"mw":160.21604,"mf":"C7H16N2O2","em":160.121178,"unsaturation":1}},{"solvent":"CDCl3","nucleus":"1H","names":[],"jcampURL":"./jcamp/155267.jdx"},{"smiles":"N1(C(C=C(C1)C)=O)(C(=O)C)","solvent":"CDCl3","nucleus":"1H","names":["1-acetyl-4-methyl-2,5-dihydro-1H-pyrrol-2-one","1-Acetyl-4-methyl-2,5-dihydro-1H-pyrrol-2-on"],"ocl":{"idCode":"deVD@DCdfY[ifjVh@@","coordinates":"!B?MhBI_yl?aO|V`C~?BW}qPIZ"},"jcampURL":"./jcamp/155270.jdx","meta":{"mw":139.15346,"mf":"C7H9NO2","em":139.063329,"unsaturation":4,"rn":"34581-92-5","mfcd":"MFCD00173863","mpLow":"89","mpHigh":"90"}},{"smiles":"C(#C)C=1(C=CC(=CC=1)OC)","solvent":"CDCl3","nucleus":"1H","names":["1-Ethynyl-4-methoxybenzene"],"ocl":{"idCode":"deTH@@Rfuunh@K@@","coordinates":"!BMwtH__y?mpJw_S]}MpJw_[]}"},"jcampURL":"./jcamp/155276.jdx","meta":{"mw":132.16152,"mf":"C9H8O","em":132.057515,"unsaturation":6}},{"smiles":"C=1(C(=CSC=1N)C=2(C=CC(Br)=CC=2))(C(=O)OCC)","solvent":"CDCl3","nucleus":"1H","names":["ethyl","2-amino-4-(4-bromophenyl)-3-thiophenecarboxylate","ethyl 2-amino-4-(4-bromophenyl)-3-thiophenecarboxylate","2-Amino-4-(4-bromphenyl)-3-thiophencarbonsäureethylester"],"ocl":{"idCode":"fdy`a@KN|CDLDYEDeeEDeJjLTZ@BejZb@@","coordinates":"!BTv\\rKw}NTz^SY}}Ndz]??akoYV~SFJ]SG~TrtG|qSX|?LP"},"jcampURL":"./jcamp/155284.jdx","meta":{"mw":326.21328,"mf":"C13H12NO2BrS","em":324.97721,"unsaturation":null,"rn":"306934-99-6","mfcd":"MFCD00435056","mpLow":"120","mpHigh":"122"}},{"smiles":"O2(C(=C(B(O)O)C(C1(=CC=CC=C1))=N2)C)","solvent":"DMSO","nucleus":"1H","names":["5-methyl-3-phenyl-4-isoxazolylboronic","acid"],"ocl":{"idCode":"foAab@H@UkeAdbTRtTRNBV]RuAPD@@@","coordinates":"!BFBqgKNV`zj@_yRpXTqcMt@Bq_sGRTBpXKA`@LP"},"jcampURL":"./jcamp/155290.jdx","meta":{"mw":203.0044,"mf":"C10H10NO3B","em":203.075374,"unsaturation":null}},{"smiles":"N1(C(C(=O)O)=NC=C1)","solvent":"TFA","nucleus":"1H","names":["1H-imidazole-2-carboxylic","acid","1H-imidazole-2-carboxylic acid","1H-Imidazol-2-carbonsäure"],"ocl":{"idCode":"daED@BhDR[e[ffi@@","coordinates":"!BilA{UF@Zzf@XdpC~FJp"},"jcampURL":"./jcamp/155296.jdx","meta":{"mw":112.08776,"mf":"C4H4N2O2","em":112.027278,"unsaturation":4,"rn":"16042-25-4","mfcd":"MFCD00270816","mpLow":"198"}},{"smiles":"C=1(C=2(C(C(=CC=1)I)=NSN=2))","solvent":"CDCl3","nucleus":"1H","names":["4-iodo-2,1,3-benzothiadiazole","4-Iod-2,1,3-benzothiadiazol"],"ocl":{"idCode":"deu@PBDJs`aIfUfgaiZfX@@","coordinates":"!B_g~H_S\\CxFi~_wy?sJ]`iS_}"},"jcampURL":"./jcamp/155302.jdx","meta":{"mw":262.06982,"mf":"C6H3N2IS","em":261.906166,"unsaturation":null,"rn":"352018-95-2","mfcd":"MFCD02681904","mpLow":"96","mpHigh":"97"}},{"smiles":"O1(N=C(C=C1(C))CNC)","solvent":"CDCl3","nucleus":"1H","names":["N,5-dimethylisoxazol-3-ylmethylamine","N,5-Dimethylisoxazol-3-ylmethylamin"],"ocl":{"idCode":"dieH@HxLdRbJpjVj`@","coordinates":"!ByrshKNj`yZ@`AULX_sESF@"},"jcampURL":"./jcamp/155308.jdx","meta":{"mw":126.1584,"mf":"C6H10N2O","em":126.079313,"unsaturation":3,"rn":"886851-25-8","mfcd":"MFCD08701270"}},{"smiles":"N1(C(=CC(=N1)CN)C)(C)","solvent":"CDCl3","nucleus":"1H","names":["(1,5-dimethyl-1H-pyrazol-3-yl)methylamine"],"ocl":{"idCode":"dig@@@`\\dTTQrijjP@","coordinates":"!BFIOjXAbl?g|@?eLXXFV?LP"},"jcampURL":"./jcamp/155314.jdx","meta":{"mw":125.17434,"mf":"C6H11N3","em":125.095297,"unsaturation":3}},{"smiles":"C=1(SC=CC=1)(Br)","solvent":"CDCl3","nucleus":"1H","names":["2-bromothiophene"],"ocl":{"idCode":"gFpDAbHHRYSZZP@","coordinates":"!B@chBI_yl?Eh@?`"},"jcampURL":"./jcamp/155320.jdx","meta":{"mw":163.03782,"mf":"C4H3BrS","em":161.913881,"unsaturation":null}},{"smiles":"N1(C)(N=C(C)C(=C1(C))C(=O)O)","solvent":"DMSO","nucleus":"1H","names":["1,3,5-trimethyl-1H-pyrazole-4-carboxylic","acid","1,3,5-trimethyl-1H-pyrazole-4-carboxylic acid","1,3,5-Trimethyl-1H-pyrazol-4-carbonsäure"],"ocl":{"idCode":"dmuD@FDDrJZJJEaZejh@@","coordinates":"!Bs\\~?LRqg@O{eG~h_KA`Xdq}e?g|"},"jcampURL":"./jcamp/155326.jdx","meta":{"mw":154.1684,"mf":"C7H10N2O2","em":154.074228,"unsaturation":4,"rn":"1125-29-7","mfcd":"MFCD00159648","mpLow":"218","mpHigh":"219"}},{"smiles":"N1(C)(N=C(C)C(=C1(C))I)","solvent":"CDCl3","nucleus":"1H","names":["4-iodo-1,3,5-trimethyl-1H-pyrazole"],"ocl":{"idCode":"die@`BXJsHhhhRZejh@@","coordinates":"!BKF\\@?nT_za|lFAbSGvW~_p"},"jcampURL":"./jcamp/155332.jdx","meta":{"mw":236.05146,"mf":"C6H9N2I","em":235.981046,"unsaturation":3}},{"smiles":"N1(CCOCC1)(C=2(C=CC(N=C=S)=CC=2))","solvent":"CDCl3","nucleus":"1H","names":["4-morpholinophenyl","isothiocyanate","4-morpholinophenyl isothiocyanate","4-Morpholinophenylisothiocyanat"],"ocl":{"idCode":"foAQB@DR\\@HRUe]e^BlyX@Jjb@@","coordinates":"!BROrH_Tc|@P@HoTc|R@JH_Xc|@P@H_\\`BRGpHoP"},"jcampURL":"./jcamp/155338.jdx","meta":{"mw":220.29528,"mf":"C11H12N2OS","em":220.067033,"unsaturation":null,"rn":"51317-66-9","mfcd":"MFCD00047409","mpLow":"84","mpHigh":"85"}},{"smiles":"C1(=NC=C(C=C1)C(=O)Cl)(N2(CCOCC2))","solvent":"CDCl3","nucleus":"1H","names":["6-morpholinonicotinoyl","chloride"],"ocl":{"idCode":"foAPb@FRPxDPdwJ{J|EYtp@UUD@@","coordinates":"!BBOs~@Da}?g~H?Ha}RGwH@`a}R@K~_|a}RGw~_p"},"jcampURL":"./jcamp/155344.jdx","meta":{"mw":226.66234,"mf":"C10H11N2O2Cl","em":226.050905,"unsaturation":6}},{"smiles":"C=2(N1(CCOCC1))(N=CC(N=C=S)=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["6-morpholino-3-pyridinyl","isothiocyanate","6-morpholino-3-pyridinyl isothiocyanate","6-Morpholino-3-pyridinylisothiocyanat"],"ocl":{"idCode":"foAqB@DLdx@PdkJ{J|EYrp@UUD@@","coordinates":"!BrOtH`lc}?g|H?@c}rOwH?@c}`W?H?GC}BGwH?@"},"jcampURL":"./jcamp/155350.jdx","meta":{"mw":221.28334,"mf":"C10H11N3OS","em":221.062282,"unsaturation":null,"rn":"52024-29-0","mfcd":"MFCD03086114","mpLow":"121","mpHigh":"122"}},{"smiles":"O1(C(=C(C(C)=N1)C(Cl)=O)C2(=CC=CC=C2))","solvent":"CDCl3","nucleus":"1H","names":["3-methyl-5-phenyl-4-isoxazolecarbonyl","chloride"],"ocl":{"idCode":"foA`b@AHXBHrJZJJZEI`kNfZf@B@@@","coordinates":"!B`D{RtBqgyQ|@?abSGvWjGrpXf]~{UA}eGvU{U@"},"jcampURL":"./jcamp/155356.jdx","meta":{"mw":221.64252,"mf":"C11H8NO2Cl","em":221.024356,"unsaturation":8}},{"smiles":"C=2(C=C(C1(=NC=C(C=C1)CN))C=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["(6-phenyl-3-pyridinyl)methylamine"],"ocl":{"idCode":"dg}@@@MJYYUvavp`@``@@","coordinates":"!BR@Hw@ha}odC~@DbB?g?W?C_|rGuH_S^}?k|"},"jcampURL":"./jcamp/155362.jdx","meta":{"mw":184.24128,"mf":"C12H12N2","em":184.100048,"unsaturation":8}},{"smiles":"C2(=CC=CC(=C2(N1(C=NC=C1)))C#N)","solvent":"CDCl3","nucleus":"1H","names":["2-(1H-imidazol-1-yl)benzonitrile","2-(1H-Imidazol-1-yl)-benzonitril"],"ocl":{"idCode":"dk_@@@kTefV]y]O``hT`@","coordinates":"!B?k?~_xb}mpLH?Gz?_k?N@M@mMpM@iePD"},"jcampURL":"./jcamp/155368.jdx","meta":{"mw":169.18658,"mf":"C10H7N3","em":169.063997,"unsaturation":9,"rn":"25373-49-3","mfcd":"MFCD00127074","mpLow":"148","mpHigh":"151"}},{"smiles":"N1(CCN(CC1)C2(=CC=CC=C2CN))(C)","solvent":"CDCl3","nucleus":"1H","names":["1-[2-(4-methylpiperazin-1-yl)phenyl]methanamine"],"ocl":{"idCode":"foAp@@@ZleSJr{|thuPTQEP@@","coordinates":"!BM?uH__x@upI~ot`BROpw__z@M?w~@@F?MpJH@`"},"jcampURL":"./jcamp/155374.jdx","meta":{"mw":205.30386,"mf":"C12H19N3","em":205.157897,"unsaturation":5}},{"smiles":"C2(=CC(=CC(C1(=NC=CS1))=C2)CCl)","solvent":"CDCl3","nucleus":"1H","names":["2-[3-(chloromethyl)phenyl]-1,3-thiazole","2-[3-(Chlormethyl)-phenyl]-1,3-thiazol"],"ocl":{"idCode":"dk^@PEBHdHRVUnuatz@Hfa@@","coordinates":"!BbOrH_Xc|_g|H?Pa}bOs~_}CMShATaLBf"},"jcampURL":"./jcamp/155380.jdx","meta":{"mw":209.69952,"mf":"C10H8NClS","em":209.006596,"unsaturation":null,"rn":"906352-60-1","mfcd":"MFCD09025829"}},{"smiles":"N=1(N2(C=CC=CC2(=CC=1C(O)=O)))","solvent":"DMSO","nucleus":"1H","names":["pyrazolo[1,5-a]pyridine-2-carboxylic","acid","pyrazolo[1,5-a]pyridine-2-carboxylic acid","Pyrazolo[1,5-a]pyridin-2-carbonsäure"],"ocl":{"idCode":"dcmD@BXDR[eUVy]ZZZV`@","coordinates":"!Bs\\~?LRqgyQ|@?abSFa}NOsAMLLuNop"},"jcampURL":"./jcamp/155386.jdx","meta":{"mw":162.14764,"mf":"C8H6N2O2","em":162.042928,"unsaturation":7,"rn":"63237-88-7","mfcd":"MFCD06739057","mpLow":"191","mpHigh":"195"}},{"smiles":"C=2(C=C(CN1(CCOCC1))C=CC=2)(B3(OC(C(O3)(C)C)(C)C))","solvent":"CDCl3","nucleus":"1H","names":["4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]morpholine"],"ocl":{"idCode":"ffcab@J@]zuAdbRrTRTLRTTISQ`qjj`@jjjb@@","coordinates":"!BMww~`M^BmpK~PK^Bu?tw`oy?uwtw__y?uxHqPD}Mwz[KQDvpIOb?UnWW"},"jcampURL":"./jcamp/155392.jdx","meta":{"mw":303.20844,"mf":"C17H26NO3B","em":303.200574,"unsaturation":null}},{"smiles":"C2(=C(C=CC(C=1(SC=CN=1))=C2)C(Cl)=O)","solvent":"CDCl3","nucleus":"1H","names":["4-(1,3-thiazol-2-yl)benzoyl","chloride"],"ocl":{"idCode":"dg~HPMPHaPaInUvWaNy`@ihP@","coordinates":"!BbKu~otc|BKtA@Dc|RGpA@Da|BGvfHDRT`Dx"},"jcampURL":"./jcamp/155398.jdx","meta":{"mw":223.68264,"mf":"C10H6NOClS","em":222.985861,"unsaturation":null}},{"smiles":"C2(=C(C=CC(C1(=NC=CS1))=C2)CN)","solvent":"CDCl3","nucleus":"1H","names":["[4-(1,3-thiazol-2-yl)phenyl]methylamine"],"ocl":{"idCode":"dk]@`LL@aJY{W\\jUid@J`@@","coordinates":"!BM{pDMDZ`]wtMLHE?uwrwOW^}MwrwO]]|"},"jcampURL":"./jcamp/155404.jdx","meta":{"mw":190.2694,"mf":"C10H10N2S","em":190.056468,"unsaturation":null}},{"smiles":"C=1(SC=CN=1)(C2(=CC=C(C=C2)C#N))","solvent":"CDCl3","nucleus":"1H","names":["4-(1,3-thiazol-2-yl)benzonitrile","4-(1,3-Thiazol-2-yl)-benzonitril"],"ocl":{"idCode":"dk]@`LL@aJY{W\\jUid@K`@@","coordinates":"!BssITQHx@m{v}ROy?MpIw?[^}m?rwoS]}"},"jcampURL":"./jcamp/155410.jdx","meta":{"mw":186.23764,"mf":"C10H6N2S","em":186.025168,"unsaturation":null,"rn":"672324-84-4","mfcd":"MFCD09025835","mpLow":"102","mpHigh":"103"}},{"smiles":"C=1(SC=CN=1)(C=2(C=CC(=CC=2)CNC))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-4-(1,3-thiazol-2-yl)benzylamine"],"ocl":{"idCode":"dg}@`LL@aJY{WWJeZY@Bj@@","coordinates":"!BssITaLz@MpLCbKy?MpHw?S_}]xHw?[^BM?t"},"jcampURL":"./jcamp/155416.jdx","meta":{"mw":204.29628,"mf":"C11H12N2S","em":204.072118,"unsaturation":null}},{"smiles":"C=1(C=CC=2(N(C=CC=2(C=1))C))(CO)","solvent":"CDCl3","nucleus":"1H","names":["(1-methyl-1H-indol-5-yl)methanol","(1-Methyl-1H-indol-5-yl)-methanol"],"ocl":{"idCode":"dcnH@IAIYVu[iV`@ib@@","coordinates":"!BR@IH_\\c|?k}H_Ta}?g}`zfAeKF\\Z{p"},"jcampURL":"./jcamp/155422.jdx","meta":{"mw":161.20334,"mf":"C10H11NO","em":161.084064,"unsaturation":6,"rn":"448967-90-6","mfcd":"MFCD09025838"}},{"smiles":"N1(C=NC=N1)(CC=2(C=CC=CC=2C=O))","solvent":"CDCl3","nucleus":"1H","names":["2-(1H-1,2,4-triazol-1-ylmethyl)benzaldehyde","2-(1H-1,2,4-Triazol-1-ylmethyl)-benzaldehyd"],"ocl":{"idCode":"dgH@IVprIQQIFI\\IvpDERd@@","coordinates":"!BRGw~ota}Mww~_t`B?k~w_Tb}xAhAozqgxNT"},"jcampURL":"./jcamp/155428.jdx","meta":{"mw":187.20146,"mf":"C10H9N3O","em":187.074562,"unsaturation":8,"rn":"906352-62-3","mfcd":"MFCD09025843","mpLow":"59"}},{"smiles":"N2(CC=1(C=CC=CC=1CCl))(C=NC=N2)","solvent":"CDCl3","nucleus":"1H","names":["1-[2-(chloromethyl)benzyl]-1H-1,2,4-triazole"],"ocl":{"idCode":"dg@`IVpbLbTTRQbWB]tAATi@@","coordinates":"!BRGw~o|a}Mww~_tc|?g?W_Ta}Sk?PLlBYUKl"},"jcampURL":"./jcamp/155434.jdx","meta":{"mw":207.6634,"mf":"C10H10N3Cl","em":207.056324,"unsaturation":7}},{"smiles":"N2(CC=1(C=CC=CC=1CNC))(N=CN=C2)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-2-(1H-1,2,4-triazol-1-ylmethyl)benzylamine","N-Methyl-2-(1H-1,2,4-triazol-1-ylmethyl)-benzylamin"],"ocl":{"idCode":"foAH@@@Pi[IEEmEDd\\TtZZhBBd@@","coordinates":"!BstuTntz?MpI}ms_}upK~_s]}?hCW__y?MpK~`@"},"jcampURL":"./jcamp/155440.jdx","meta":{"mw":202.26016,"mf":"C11H14N4","em":202.121846,"unsaturation":7,"rn":"906352-64-5","mfcd":"MFCD09025848","mpLow":"57","mpHigh":"59"}},{"smiles":"C=1(C(=CC(=NC=1)N2(CCSCC2))C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["2-thiomorpholinoisonicotinic","acid","2-thiomorpholinoisonicotinic acid","2-Thiomorpholinoisonicotinsäure"],"ocl":{"idCode":"foAPb@J\\lx@PeJ{JoDhkUUP@SP@@","coordinates":"!BRGw~`D`BR@HA@D`BRGu~@D`BRHK~`Gy@RHKW@`"},"jcampURL":"./jcamp/155446.jdx","meta":{"mw":224.28328,"mf":"C10H12N2O2S","em":224.061948,"unsaturation":null,"rn":"884507-29-3","mfcd":"MFCD09025860","mpLow":"226","mpHigh":"228"}},{"smiles":"C=2(C(=CC(N1(CCSCC1))=NC=2)CN)","solvent":"CDCl3","nucleus":"1H","names":["(2-thiomorpholinopyrid-4-yl)methylamine","(2-Thiomorpholinopyrid-4-yl)-methylamin"],"ocl":{"idCode":"dg@`JzpBDiWYUri]jj@Bh@@","coordinates":"!BRGw~`D`BR@HA@D`BRGu~@D`BRHK~`Gy@upH"},"jcampURL":"./jcamp/155452.jdx","meta":{"mw":209.3161,"mf":"C10H15N3S","em":209.098667,"unsaturation":null,"rn":"886851-35-0","mfcd":"MFCD09025861"}},{"smiles":"C=2(C(=CC(N1(CCC(CC1)C(OCC)=O))=NC=2)C#N)","solvent":"CDCl3","nucleus":"1H","names":["ethyl","1-(4-cyanopyrid-2-yl)piperidine-4-carboxylate","ethyl 1-(4-cyanopyrid-2-yl)piperidine-4-carboxylate","1-(4-Cyanpyrid-2-yl)-piperidin-4-carbonsäureethylester"],"ocl":{"idCode":"flep`@EFRABSKJ~rkrUxKUUU@A\\@@@","coordinates":"!B?hCW?L`BM{uH__z@u?qH@d`B?hAH@da}?`AH@dbB?`A~PGy@"},"jcampURL":"./jcamp/155458.jdx","meta":{"mw":259.30798,"mf":"C14H17N3O2","em":259.132077,"unsaturation":8,"rn":"906352-67-8","mfcd":"MFCD09025864","mpLow":"51","mpHigh":"53"}},{"smiles":"C=2(C=C(C=CC=2(C1(=NC(=NO1)C)))CBr)","solvent":"CDCl3","nucleus":"1H","names":["5-[4-(bromomethyl)phenyl]-3-methyl-1,2,4-oxadiazole","5-[4-(Brommethyl)-phenyl]-3-methyl-1,2,4-oxadiazol"],"ocl":{"idCode":"dg}H`EvPqDee]ev{Sh@JZa@@","coordinates":"!BRGuH@ox@RGvH@d`BRGuH@dy@lLt`imRDPCD"},"jcampURL":"./jcamp/155464.jdx","meta":{"mw":253.09846,"mf":"C10H9N2OBr","em":251.989824,"unsaturation":7,"rn":"362529-03-1","mfcd":"MFCD09025866","mpLow":"114","mpHigh":"116"}},{"smiles":"C1(CC(CCO1)OC2(=CC=CC=C2C(O)=O))","solvent":"DMSO","nucleus":"1H","names":["2-(tetrahydropyran-4-yloxy)benzoic","acid","2-(tetrahydropyran-4-yloxy)benzoic acid","2-(Tetrahydropyran-4-yloxy)-benzoesäure"],"ocl":{"idCode":"f`q@P@@HYyInYWmQJ]yhHHjh`@@","coordinates":"!BMwtw@oz?RGtw_T`B_g?~_xa}Mww~otc|RGuH?T`B"},"jcampURL":"./jcamp/155470.jdx","meta":{"mw":222.23916,"mf":"C12H14O4","em":222.08921,"unsaturation":6,"rn":"898289-29-7","mfcd":"MFCD09025869","mpLow":"53","mpHigh":"54"}},{"smiles":"C1(OCCC(C1)OC2(=CC=CC=C2CN))","solvent":"CDCl3","nucleus":"1H","names":["[2-(tetrahydropyran-4-yloxy)phenyl]methylamine"],"ocl":{"idCode":"foA``@G@XeJzsJdhZuUTAAP@@","coordinates":"!BMww~`C\\BM?s~`K\\BMwtw@gz?Mww~`C]}?g|w@`"},"jcampURL":"./jcamp/155476.jdx","meta":{"mw":207.27198,"mf":"C12H17NO2","em":207.125929,"unsaturation":5}},{"smiles":"O1(CCC(CC1)OC2(=CC=CC=C2N))","solvent":"CDCl3","nucleus":"1H","names":["2-(tetrahydropyran-4-yloxy)aniline","2-(Tetrahydropyran-4-yloxy)-anilin"],"ocl":{"idCode":"dg~D@EAdiWVYrh{jj``H@@","coordinates":"!B?hCW_]^BupKWoS\\BM{tw@oz??h@w_]]}_g|"},"jcampURL":"./jcamp/155482.jdx","meta":{"mw":193.2451,"mf":"C11H15NO2","em":193.110279,"unsaturation":5,"rn":"898289-35-5","mfcd":"MFCD09025872","mpLow":"58","mpHigh":"61"}},{"smiles":"C=1(C=CC(C(=O)O)=CC=1)(OC2(CCOCC2))","solvent":"DMSO","nucleus":"1H","names":["4-(tetrahydropyran-4-yloxy)benzoic","acid","4-(tetrahydropyran-4-yloxy)benzoic acid","4-(Tetrahydropyran-4-yloxy)-benzoesäure"],"ocl":{"idCode":"f`q@P@@HeyInUue^B]yh@Jjh`@@","coordinates":"!B?h@w@d`BbGw~@D`BR@K~`D`BRGvH?Ox?RGvH_Wz?"},"jcampURL":"./jcamp/155488.jdx","meta":{"mw":222.23916,"mf":"C12H14O4","em":222.08921,"unsaturation":6,"rn":"851048-51-6","mfcd":"MFCD09025874","mpLow":"185","mpHigh":"186"}},{"smiles":"S1(C(C)=NC(CCN)=C1)","solvent":"CDCl3","nucleus":"1H","names":["2-(2-methyl-1,3-thiazol-4-yl)ethylamine","2-(2-Methyl-1,3-thiazol-4-yl)-ethylamin"],"ocl":{"idCode":"die@`LD@cIEDTljfZh@@","coordinates":"!BzJqgsFV`XNWjXIOh_}FSz@"},"jcampURL":"./jcamp/155494.jdx","meta":{"mw":142.2254,"mf":"C6H10N2S","em":142.056468,"unsaturation":null,"rn":"165115-15-1","mfcd":"MFCD03011601","bpLow":"120","bpPressure":0.5}},{"smiles":"C(N1(CCCC1))C=2(C=C(C=O)C=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["3-(pyrrolidin-1-ylmethyl)benzaldehyde","3-(Pyrrolidin-1-ylmethyl)-benzaldehyd"],"ocl":{"idCode":"dg~H@ICHeDeBhdwG[@AUTP@@","coordinates":"!BbHKH?XbB@W?H@tc}@[~H@lc}LKKNOsR{HEd"},"jcampURL":"./jcamp/155500.jdx","meta":{"mw":189.2571,"mf":"C12H15NO","em":189.115364,"unsaturation":6,"rn":"884507-42-0","mfcd":"MFCD07782420"}},{"smiles":"C(C2(=CC=CC(B1(OC(C(O1)(C)C)(C)C))=C2))N3(CCCC3)","solvent":"CDCl3","nucleus":"1H","names":["1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]pyrrolidine","1-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]pyrrolidin"],"ocl":{"idCode":"fj}`b@@`Xb`rQRJJVEJEQKCKNrVjjh@Jjh`@@","coordinates":"!BOr[N_pNwm?rzpB}MbOtw_In[RHHAorc}JGtAotbBrOtpllz?MKl`VP"},"jcampURL":"./jcamp/155506.jdx","meta":{"mw":287.20944,"mf":"C17H26NO2B","em":287.205659,"unsaturation":null,"rn":"884507-45-3","mfcd":"MFCD08741425"}},{"smiles":"Cl.C(N1(CCCC1))C=2(C=C(C(O)=O)C=CC=2)","solvent":"DMSO","nucleus":"1H","names":["3-(pyrrolidin-1-ylmethyl)benzoic","acid","hydrochloride","3-(pyrrolidin-1-ylmethyl)benzoic acid hydrochloride","3-(Pyrrolidin-1-ylmethyl)benzoesäure Hydrochlorid"],"ocl":{"idCode":"f`a`b@MPpBHpISQIPjIBd{sP@UUD@@","coordinates":"!BGbhAo{^}rOvH``E?r@MH?PF?b@KH?SBrsc|tnrAY"},"jcampURL":"./jcamp/155512.jdx","meta":{"mw":241.71704,"mf":"C12H16NO2Cl","em":241.086956,"unsaturation":5,"rn":"887922-93-2","mfcd":"MFCD08690301","mpLow":"168","mpHigh":"170"}},{"smiles":"S2(C(C(O)=O)=C1(C(OCCO1)=C2(Br)))","solvent":"DMSO","nucleus":"1H","names":["7-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic","acid","7-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid","7-Brom-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-carbonsäure"],"ocl":{"idCode":"dk\\BPJe]CDPHRYYUdfdzZjff@@","coordinates":"!BmxHgDvU`i~rBRG|Auwu}RGuH?k|w`g|A"},"jcampURL":"./jcamp/155518.jdx","meta":{"mw":265.0827,"mf":"C7H5O4BrS","em":263.909191,"unsaturation":null,"rn":"879896-63-6","mfcd":"MFCD08690304","mpLow":"150"}},{"smiles":"S2(C(=C1(C(OCCO1)=C2Br))C=O)","solvent":"CDCl3","nucleus":"1H","names":["7-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde","7-Brom-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-carboxaldehyd"],"ocl":{"idCode":"dclLPJePqDBDfVUTfgZZjfX@@","coordinates":"!BGqigd~U`Yzs|RG?~GvW}bGuH^uQ??`"},"jcampURL":"./jcamp/155524.jdx","meta":{"mw":249.0837,"mf":"C7H5O3BrS","em":247.914276,"unsaturation":null,"rn":"852054-42-3","mfcd":"MFCD08690306","mpLow":"175","mpHigh":"176"}},{"smiles":"S2(C(=C1(C(OCCO1)=C2Br))C#N)","solvent":"CDCl3","nucleus":"1H","names":["7-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonitrile"],"ocl":{"idCode":"dcnDPEjPqDBDfVUTfgZZjnX@@","coordinates":"!BmxJgdvU`izs|RG?~Mww}bGuHMwu??`"},"jcampURL":"./jcamp/155530.jdx","meta":{"mw":246.08376,"mf":"C7H4NO2BrS","em":244.91461,"unsaturation":null}},{"smiles":"C(OC1(=CC=CC=C1))C2(=C(CN)C=CC=C2)","solvent":"CDCl3","nucleus":"1H","names":["2-(phenoxymethyl)benzylamine"],"ocl":{"idCode":"f`qa@@O@RfUYywbkNhH@BB@@@","coordinates":"!BRHKW?Gz@rOvwoTbBRDHw?Gy?rOtw__z@M{w~_s\\B"},"jcampURL":"./jcamp/155536.jdx","meta":{"mw":213.2791,"mf":"C14H15NO","em":213.115364,"unsaturation":8}},{"smiles":"C=1(C=CC(C=O)=CC=1)(N2(CCCN(CC2)C))","solvent":"CDCl3","nucleus":"1H","names":["4-(4-methylperhydro-1,4-diazepin-1-yl)benzaldehyde"],"ocl":{"idCode":"f`qQ@@AV@dlkljkNV\\p@UUTP@@","coordinates":"!BbGuH?@D@BGuH?Dc|bGuH?JacdTA`flPTRaA@BX@n"},"jcampURL":"./jcamp/155542.jdx","meta":{"mw":218.29892,"mf":"C13H18N2O","em":218.141913,"unsaturation":6}},{"smiles":"C=1(C=CC(CN)=CC=1)(N2(CCCN(CC2)C))","solvent":"CDCl3","nucleus":"1H","names":["4-(4-methylperhydro-1,4-diazepin-1-yl)benzylamine","4-(4-Methylperhydro-1,4-diazepin-1-yl)-benzylamin"],"ocl":{"idCode":"f`qp@@@J|eSJjo|cJuTEAQTP@@","coordinates":"!B]{whDvE@MwpAozCZaEQwo[^}BiA@rXE?`NzwoS]|"},"jcampURL":"./jcamp/155548.jdx","meta":{"mw":219.33074,"mf":"C13H21N3","em":219.173547,"unsaturation":5,"rn":"448934-01-8","mfcd":"MFCD08690316"}},{"smiles":"S1(C2(=C(C=C1)C(OCC2)CN))","solvent":"CDCl3","nucleus":"1H","names":["(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)methylamine"],"ocl":{"idCode":"dmNH`ED@cIEDeh\\kaifjj@@","coordinates":"!B{ujlfOx@MwuSfK_|mpJw?_z@MpH"},"jcampURL":"./jcamp/155554.jdx","meta":{"mw":169.24734,"mf":"C8H11NOS","em":169.056134,"unsaturation":null}},{"solvent":"CDCl3","nucleus":"1H","names":[],"jcampURL":"./jcamp/155560.jdx"},{"smiles":"N1(CCC(CC1)C(C2(=CC=C(C=C2)NC(C)=O))=O)","solvent":"DMSO","nucleus":"1H","names":["N-[4-(Piperidine-4-carbonyl)phenyl]acetamide","N-[4-(Piperidin-4-carbonyl)-phenyl]-acetamid"],"ocl":{"idCode":"fdyP`@KN@EIfYU_vd[Uf`hJJfH@@","coordinates":"!BrHLHPdE?o`CH`w\\}rHLHp`aBP[}A_tbCrHLHPcx@u{pHP`"},"jcampURL":"./jcamp/155563.jdx","meta":{"mw":246.30892,"mf":"C14H18N2O2","em":246.136828,"unsaturation":7,"rn":"124035-23-0","mfcd":"MFCD08690322","mpLow":"171","mpHigh":"173"}},{"smiles":"C(C(=NO)N)(C)C","solvent":"CDCl3","nucleus":"1H","names":["N'-hydroxy-2-methylpropanimidamide","N'-Hydroxy-2-methylpropanimidamid"],"ocl":{"idCode":"gNu@I`dmtuPdP","coordinates":"!BRGw~o{_}bOtA_x`B"},"jcampURL":"./jcamp/155569.jdx","meta":{"mw":102.1364,"mf":"C4H10N2O","em":102.079313,"unsaturation":1,"rn":"35613-84-4","mfcd":"MFCD00464225","mpLow":"60","mpHigh":"61"}},{"smiles":"N1(C=C(C=O)C(=N1)N)(C)","solvent":"CDCl3","nucleus":"1H","names":["3-amino-1-methyl-1H-pyrazole-4-carbaldehyde","3-Amino-1-methyl-1H-pyrazol-4-carboxaldehyd"],"ocl":{"idCode":"digH@J[`rIQQFnZVj@@","coordinates":"!B`DxlYpC~yQ?jGrpXFIO~_p"},"jcampURL":"./jcamp/155575.jdx","meta":{"mw":125.13058,"mf":"C5H7N3O","em":125.058912,"unsaturation":4,"rn":"886851-66-7","mfcd":"MFCD00460466","mpLow":"133","mpHigh":"134"}},{"smiles":"C2(C=3(C=CC=CC=3(C=1(C=CC=CC=12))))(COC(N4(CCN(CC4C(=O)O)C(=O)OCC=C))=O)","solvent":"CDCl3","nucleus":"1H","names":["4-allyl","1-(9-H-fluoren-9-ylmethyl)","hydrogen","piperazine-1,2,4-tricarboxylate"],"ocl":{"idCode":"e`\\TF@@LO@DKGIelbbTRbTTVbaRRTVIRg`RSVpqsUUUSPA@CASP@@@","coordinates":"!BJCvhPoz__jAWOV`}jDJw_Oz_?i|HSXy`?`Aw?R`}uBQZK~AfbrS~gyBYxIfZTAiPU{vhOUkOb|Q~gz`}?nl"},"jcampURL":"./jcamp/155581.jdx","meta":{"mw":436.46256,"mf":"C24H24N2O6","em":436.163438,"unsaturation":14}},{"smiles":"C=1(C(=CN=C(N=1)Cl)C(=O)OC)","solvent":"CDCl3","nucleus":"1H","names":["methyl","2-chloropyrimidine-5-carboxylate","methyl 2-chloropyrimidine-5-carboxylate","2-Chlorpyrimidin-5-carbonsäuremethylester"],"ocl":{"idCode":"dmuD`DpYBHRYW[ih@Ih@@","coordinates":"!BR@IH?Wx@b@HH@gz@|HI~`Dc}bHH"},"jcampURL":"./jcamp/155587.jdx","meta":{"mw":172.5707,"mf":"C6H5N2O2Cl","em":172.003955,"unsaturation":5,"rn":"287714-35-6","mfcd":"MFCD08690330","mpLow":"76","mpHigh":"80"}},{"smiles":"C2(N1(CCNCC1))(=C(C(C)=CC=C2)C)","solvent":"CDCl3","nucleus":"1H","names":["1-(2,3-dimethylphenyl)piperazine"],"ocl":{"idCode":"dg}@@@uJfUe{mTz`hbJ@@","coordinates":"!BbOs~o{\\BrOvA`K_}mwvH@oz?bOrw?Ox@RGt"},"jcampURL":"./jcamp/155593.jdx","meta":{"mw":190.28892,"mf":"C12H18N2","em":190.146998,"unsaturation":5}},{"smiles":"S1(C=CN=C1([Si](C)(C)C))","solvent":"CDCl3","nucleus":"1H","names":["2-(trimethylsilyl)-1,3-thiazole"],"ocl":{"idCode":"dif@PB@HqpRfVbjiZh@@","coordinates":"!BE|qhsE?ezlCepEe?AqP\\Mp"},"jcampURL":"./jcamp/155599.jdx","meta":{"mw":157.31234,"mf":"C6H11NSSi","em":157.038146,"unsaturation":null}},{"smiles":"O1(C=CC=C1(CCC(O)=O))","solvent":"DMSO","nucleus":"1H","names":["3-(2-furyl)propanoic","acid"],"ocl":{"idCode":"deTL@@QdfueFVjfd@@","coordinates":"!BilA{UF@ZABm`FabSzf@Xk@C~"},"jcampURL":"./jcamp/155607.jdx","meta":{"mw":140.13752,"mf":"C7H8O3","em":140.047345,"unsaturation":4}},{"smiles":"N1(=C(Cl)C=CC(=C1)C)","solvent":"CDCl3","nucleus":"1H","names":["2-chloro-5-methylpyridine"],"ocl":{"idCode":"daF@`DBHRYWih@H@@","coordinates":"!BBOrH?_x@ROrH@ox@b@H"},"jcampURL":"./jcamp/155613.jdx","meta":{"mw":127.57364,"mf":"C6H6NCl","em":127.018876,"unsaturation":4}},{"smiles":"[N+](C=1(C=C(C(=O)O)C(=CC=1)N))([O-])=O","solvent":"DMSO","nucleus":"1H","names":["2-amino-5-nitrobenzoic","acid"],"ocl":{"idCode":"dkmBAHTDtxeNR[e[[aZ@Bf@@","coordinates":"!BObBh@m^B?`Bw?[\\BM?pw__z@MxHhPm_B"},"jcampURL":"./jcamp/155620.jdx","meta":{"mw":182.13464,"mf":"C7H6N2O4","em":182.032758,"unsaturation":6}},{"smiles":"C1(=C(C=CC(=C1)C=O)I)(O)","solvent":"DMSO","nucleus":"1H","names":["3-hydroxy-4-iodobenzaldehyde"],"ocl":{"idCode":"deTD`BdJqIf_VzB@d@@","coordinates":"!B]pK~@K]}BOrw?K\\Bm?vw_K_}"},"jcampURL":"./jcamp/155626.jdx","meta":{"mw":248.0147,"mf":"C7H5O2I","em":247.933428,"unsaturation":5}},{"smiles":"C1(=O)(OC(=O)C2(C1CC2))","solvent":"CDCl3","nucleus":"1H","names":["perhydrocyclobuta[c]furan-1,3-dione","Perhydrocyclobuta[c]furan-1,3-dion"],"ocl":{"idCode":"diTL@@SdfVTjXVjfh@@","coordinates":"!BHMjXl|i`ZFp@PSx@XIT~@@"},"jcampURL":"./jcamp/155632.jdx","meta":{"mw":126.11064,"mf":"C6H6O3","em":126.031695,"unsaturation":4,"rn":"4462-96-8","mfcd":"MFCD00799396","mpLow":"73","mpHigh":"76"}},{"smiles":"C(=NC1(=CC2(=C(C=C1)OCC2)))=O","solvent":"DMSO","nucleus":"1H","names":["2,3-dihydro-1-benzofuran-5-yl","isocyanate","2,3-dihydro-1-benzofuran-5-yl isocyanate","2,3-Dihydro-1-benzofuran-5-ylisocyanat"],"ocl":{"idCode":"dcnD@DATeYVwaWU`@jH@@","coordinates":"!BrJtH`h`CbHK~_|c}bKw~oq@ZDFVlip"},"jcampURL":"./jcamp/155638.jdx","meta":{"mw":161.15958,"mf":"C9H7NO2","em":161.047679,"unsaturation":7,"rn":"215162-92-8","mfcd":"MFCD02677718","mpLow":"38","mpHigh":"43"}},{"smiles":"N=1(C=2(C=CC=CC=2(N=C(C=1)C=O)))","solvent":"CDCl3","nucleus":"1H","names":["2-Quinoxalinecarbaldehyde","2-Chinoxalincarboxaldehyd"],"ocl":{"idCode":"dcmH@LXDee[UnWV@@@@@@","coordinates":"!BbHIH?XbB@W?H_Ta}?k~H@hc}bOuH@`"},"jcampURL":"./jcamp/155644.jdx","meta":{"mw":158.15964,"mf":"C9H6N2O","em":158.048013,"unsaturation":8,"rn":"1593-08-4","mfcd":"MFCD00272280","mpLow":"107","mpHigh":"111"}},{"smiles":"S1(C(N=C=O)=CC=C1)","solvent":"CDCl3","nucleus":"1H","names":["2-thienyl","isocyanate"],"ocl":{"idCode":"daFH`Lx@cIEDbUUJl@@","coordinates":"!BuxsHcK|UZ`@U@D]doqT"},"jcampURL":"./jcamp/155650.jdx","meta":{"mw":125.15082,"mf":"C5H3NOS","em":124.993534,"unsaturation":null}},{"smiles":"C12(=C(C=C(C(=O)Cl)C=C1)OCCN2C)","solvent":"CDCl3","nucleus":"1H","names":["4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl","chloride"],"ocl":{"idCode":"dg~D`MPPbDfyVu^gSf@Hjb@@","coordinates":"!Bb@I~@Ha}R@HA_ta}bGvH@oz?RGvH?_y??g|"},"jcampURL":"./jcamp/155656.jdx","meta":{"mw":211.6474,"mf":"C10H10NO2Cl","em":211.040006,"unsaturation":6}},{"smiles":"O1(C(=C(C=C1C2(=CC=CC=C2))N=C=O)C)","solvent":"CDCl3","nucleus":"1H","names":["2-methyl-5-phenyl-3-furyl","isocyanate"],"ocl":{"idCode":"foA``@D@YdRTTQTRSAV\\luL@D@@@","coordinates":"!BKF^@SbqgyQ|@?abSGvWjGvAeaEQfwvAexNVfwp"},"jcampURL":"./jcamp/155662.jdx","meta":{"mw":199.20846,"mf":"C12H9NO2","em":199.063329,"unsaturation":9}},{"smiles":"C=2(C=C(I)C=CC=2(N1(C=CC=N1)))","solvent":"CDCl3","nucleus":"1H","names":["1-(4-iodophenyl)-1H-pyrazole","1-(4-Iodphenyl)-1H-pyrazol"],"ocl":{"idCode":"dcm@`NDJqIe]eiev@BiR@@","coordinates":"!BR@IH__x@R@JH@ox@R@JN`CAMHJ[Ta@"},"jcampURL":"./jcamp/155668.jdx","meta":{"mw":270.06858,"mf":"C9H7N2I","em":269.965396,"unsaturation":7,"rn":"368869-86-7","mfcd":"MFCD02681941","mpLow":"91","mpHigh":"92"}},{"smiles":"C=1(C=C(C(=CC=1)N2(CCCCC2))N=C=O)","solvent":"CDCl3","nucleus":"1H","names":["1-(2-isocyanatophenyl)piperidine"],"ocl":{"idCode":"foAQ@@DL@dkLl{buYrpPTUD@@","coordinates":"!BBDKH`tE?RHMwO_BBPW~AoraCodAwwPcB|DH~`@"},"jcampURL":"./jcamp/155674.jdx","meta":{"mw":202.25616,"mf":"C12H14N2O","em":202.110613,"unsaturation":7}},{"smiles":"C=2(C=C(C1(=NC=C(C=C1)C#N))C=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["6-phenylnicotinonitrile","6-Phenylnicotinonitril"],"ocl":{"idCode":"dg}@@@iIYWYUnN~@B@@@@","coordinates":"!BrOwH?_y?b@IH_Ta}r@JH_T`B?g}H_Xa}?g|"},"jcampURL":"./jcamp/155680.jdx","meta":{"mw":180.20952,"mf":"C12H8N2","em":180.068748,"unsaturation":10,"rn":"39065-54-8","mfcd":"MFCD06637420","mpLow":"88","mpHigh":"90"}},{"smiles":"C=1(C=C(C=CC=1)C2(=NC=C(C=C2)C(OC)=O))","solvent":"CDCl3","nucleus":"1H","names":["methyl","6-phenylnicotinate"],"ocl":{"idCode":"f`q``@N@PdrvnrhiN|u@A@@@@@","coordinates":"!B@[|wo\\c}u?s~Ox`BrGuH?T`BRGuH``E?rGuH__z?"},"jcampURL":"./jcamp/155686.jdx","meta":{"mw":213.23534,"mf":"C13H11NO2","em":213.078979,"unsaturation":9}},{"smiles":"S1(C(=C(N=N1)C2(=CC=CC=C2))CO)","solvent":"CDCl3","nucleus":"1H","names":["(4-phenyl-1,2,3-thiadiazol-5-yl)methanol"],"ocl":{"idCode":"dk]H`Hs`BDi[VupmNej@B@@","coordinates":"!BzBsgKNV`zjB_yUOh^yQ?lUKPT~aSzMIP"},"jcampURL":"./jcamp/155692.jdx","meta":{"mw":192.24152,"mf":"C9H8N2OS","em":192.035733,"unsaturation":null}},{"smiles":"O2(N=C(CN)C=C2(C=1(SC=CC=1)))","solvent":"CDCl3","nucleus":"1H","names":["(5-thien-2-ylisoxazol-3-yl)methylamine"],"ocl":{"idCode":"dcmH`Au`BLdTRaVQTLuKMUH@@","coordinates":"!BYuLXTq|ZFn}eGv^SyVAgkG?~Tqb?LP"},"jcampURL":"./jcamp/155698.jdx","meta":{"mw":180.23052,"mf":"C8H8N2OS","em":180.035733,"unsaturation":null}},{"smiles":"N1(C(C#N)=CN=C1)(C)","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-1H-imidazole-5-carbonitrile"],"ocl":{"idCode":"daG@@@sdefZ{ijP@","coordinates":"!BhOi`FabSzf@XkOy?@Ox"},"jcampURL":"./jcamp/155704.jdx","meta":{"mw":107.1157,"mf":"C5H5N3","em":107.048347,"unsaturation":5}},{"smiles":"N1(C(=CC=N1)C=O)(C2(=CC=CC=C2))","solvent":"CDCl3","nucleus":"1H","names":["1-phenyl-1H-pyrazole-5-carbaldehyde","1-Phenyl-1H-pyrazol-5-carboxaldehyd"],"ocl":{"idCode":"dk]H@LhDef^ukmMij@A@@","coordinates":"!BABm`FabSzf@XkOy?@OzH_[]}?g?~_{_}"},"jcampURL":"./jcamp/155710.jdx","meta":{"mw":172.18652,"mf":"C10H8N2O","em":172.063663,"unsaturation":8,"rn":"132274-70-5","mfcd":"MFCD00103497","mpLow":"31","mpHigh":"32"}},{"smiles":"S1(C(S(Cl)(=O)=O)=C(N=C1C=2(C=CC=CC=2))C)","solvent":"CDCl3","nucleus":"1H","names":["4-methyl-2-phenyl-1,3-thiazole-5-sulfonyl","chloride","4-methyl-2-phenyl-1,3-thiazole-5-sulfonyl chloride","4-Methyl-2-phenyl-1,3-thiazol-5-sulfonylchlorid"],"ocl":{"idCode":"f`q`c@AHpBH`DTBLbdLRbLRWAN}KSU@@`@@","coordinates":"!BABm|Ms]}XAhXd~i`FJp@?eLXXFVDUF[_XFW`yZ[_"},"jcampURL":"./jcamp/155716.jdx","meta":{"mw":273.76352,"mf":"C10H8NO2ClS2","em":272.968496,"unsaturation":null,"rn":"690632-88-3","mfcd":"MFCD05664408","mpLow":"76","mpHigh":"78"}},{"smiles":"S3(C(B1(OC(C(O1)(C)C)(C)C))=C(C)N=C3(C=2(C=CC=CC=2)))","solvent":"CDCl3","nucleus":"1H","names":["4-methyl-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole","4-Methyl-2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-yl)-1,3-thiazol"],"ocl":{"idCode":"fj}`a@LJt@HYPISMrrz|vJVB{uLpUAQUQ@@@","coordinates":"!BFJqgkNU`XFWjXA}eaEQfwuLXYzqeGvAexNUgTw?~im?yHI~zni|w_P"},"jcampURL":"./jcamp/155722.jdx","meta":{"mw":301.2168,"mf":"C16H20NO2BS","em":301.130779,"unsaturation":null,"rn":"690632-24-7","mfcd":"MFCD05865106","mpLow":"75","mpHigh":"76"}},{"smiles":"C1(OCCN(C1)CC3(=CC=C(B2(OC(C(O2)(C)C)(C)C))C=C3))","solvent":"CDCl3","nucleus":"1H","names":["4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]morpholine","4-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-benzyl]-morpholin"],"ocl":{"idCode":"ffcab@J@]zu@eJzrnrlqJZLFMUT@EUUTP@@","coordinates":"!Bf|w~zIoRfuK~zIoRfrw~EyoRfru[KUoRK|uw?Eg_^rm?LPT`_?{|myn["},"jcampURL":"./jcamp/155728.jdx","meta":{"mw":303.20844,"mf":"C17H26NO3B","em":303.200574,"unsaturation":null,"rn":"364794-79-6","mfcd":"MFCD04974052","mpLow":"86","mpHigh":"89"}},{"smiles":"C=2(N1(CCCC1))(C=CC(CN)=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["[4-(1-pyrrolidinyl)phenyl]methanamine"],"ocl":{"idCode":"dk]@@@OIHhdd\\fzUjB`J`@@","coordinates":"!BmwuN@MAM?g|w@lBfUHRw_[]}mpJw_[\\B"},"jcampURL":"./jcamp/155734.jdx","meta":{"mw":176.26204,"mf":"C11H16N2","em":176.131348,"unsaturation":5}},{"smiles":"C=1(C=C(C(CNC(OC(C)(C)C)=O)=NC=1)F)","solvent":"CDCl3","nucleus":"1H","names":["tert-butyl","(3-fluoropyrid-2-yl)methylcarbamate"],"ocl":{"idCode":"f`aPb@BBUhDadTTRQTrdYr@`ijh@@","coordinates":"!BrOw~_t`BbGwWo\\a}r@Hw@m^}_k?W@c^}?a|WPa\\}"},"jcampURL":"./jcamp/155740.jdx","meta":{"mw":226.2501,"mf":"C11H15N2O2F","em":226.111756,"unsaturation":5}},{"smiles":"C1(=CN2(C=CC=CC2(=N1)))(C(=O)[O-]).[Na+]","solvent":"DMSO","nucleus":"1H","names":["sodium","imidazo[1,2-a]pyridine-2-carboxylate","0.5","hydrate","sodium imidazo[1,2-a]pyridine-2-carboxylate 0.5 hydrate","Imidazo[1,2-a]pyridin-2-carbonsäure, Natriumsalz, Hemihydrat"],"ocl":{"idCode":"dkmDaJFLCPB\\yA[eU^GSZejV`@","coordinates":"!BqeeF@GmdPIkXtvhPZNp@`RCYeHRTaLCY"},"jcampURL":"./jcamp/155746.jdx","meta":{"mw":184.1297,"mf":"C8H5N2O2Na","em":184.02487,"unsaturation":null,"rn":"64951-08-2","mfcd":"MFCD09064943","mpLow":"212","mpHigh":"213"}},{"smiles":"C=2(C(N1(C=NC=C1))=C(C=CC=2)N)","solvent":"TFA","nucleus":"1H","names":["2-(1H-imidazol-1-yl)aniline","2-(1H-Imidazol-1-yl)-anilin"],"ocl":{"idCode":"dco@@@pTiWf_BWVfB@`@@","coordinates":"!Bw}e|M}E?r?lw@{^Bok|A`C\\CupN~_p"},"jcampURL":"./jcamp/155751.jdx","meta":{"mw":159.19146,"mf":"C9H9N3","em":159.079647,"unsaturation":7,"rn":"26286-54-4","mfcd":"MFCD03274531","mpLow":"106","mpHigh":"107"}},{"smiles":"N1(N=CC=C1)(C=2(C=CC=C(C=2)C#N))","solvent":"CDCl3","nucleus":"1H","names":["3-(1H-pyrazol-1-yl)benzonitrile"],"ocl":{"idCode":"dk_@@@zTee[mX]O`BJT`@","coordinates":"!Bm?vw?S\\B?k|w_S]}M?s~_y?y{hCCJJ|J"},"jcampURL":"./jcamp/155757.jdx","meta":{"mw":169.18658,"mf":"C10H7N3","em":169.063997,"unsaturation":9,"rn":"25699-82-5","mfcd":"MFCD07772807","mpLow":"63","mpHigh":"64"}},{"smiles":"C12(=CC(=CC=C2(SC=C1(C(C)=O)))Br)","solvent":"CDCl3","nucleus":"1H","names":["1-(5-bromo-1-benzothien-3-yl)ethanone"],"ocl":{"idCode":"dk\\HPMCDDHRYVvzfEX@Jeb@@","coordinates":"!BROuH``E?ROuH?PE?XIk`EVk`kF_KALAf"},"jcampURL":"./jcamp/155763.jdx","meta":{"mw":255.13458,"mf":"C10H7OBrS","em":253.940096,"unsaturation":null}},{"smiles":"C1(=NC=CS1)(C=2(C=C(CN)C=CC=2))","solvent":"CDCl3","nucleus":"1H","names":["[3-(1,3-thiazol-2-yl)phenyl]methylamine","[3-(1,3-Thiazol-2-yl)-phenyl]-methylamin"],"ocl":{"idCode":"dk]@`LL@cIEEidh\\jUid@J`@@","coordinates":"!BSuJTaHy@m{u}bK_|@W~w_[]}?k|w?K]}"},"jcampURL":"./jcamp/155769.jdx","meta":{"mw":190.2694,"mf":"C10H10N2S","em":190.056468,"unsaturation":null,"rn":"672324-88-8","mfcd":"MFCD08741424","bpLow":"124","bpHigh":126,"bpPressure":0.2}},{"smiles":"C=1(C=CC=2(N(CCN(C=2(C=1))C)C))(Br)","solvent":"CDCl3","nucleus":"1H","names":["6-bromo-1,4-dimethyl-1,2,3,4-tetrahydroquinoxaline","6-Brom-1,4-dimethyl-1,2,3,4-tetrahydrochinoxalin"],"ocl":{"idCode":"dk]@`FTLQIe[ezy]`BJjH@@","coordinates":"!BbGuH@oy?bGvH_Tc|?g~H?_z@RGw~_?z?"},"jcampURL":"./jcamp/155775.jdx","meta":{"mw":241.13122,"mf":"C10H13N2Br","em":240.026209,"unsaturation":5,"rn":"876728-35-7","mfcd":"MFCD08271891","mpLow":"55","mpHigh":"56"}},{"smiles":"C=1(C=C(C(=NC=1)C(=O)O)N2(CCCCC2))","solvent":"DMSO","nucleus":"1H","names":["3-piperidinopyridine-2-carboxylic","acid","3-piperidinopyridine-2-carboxylic acid","3-Piperidinopyridin-2-carbonsäure"],"ocl":{"idCode":"foAP`@B\\@cHiheDhTaRlyhBBjb@@","coordinates":"!B?h@w@d`BbGw~@D`BMpIH@ox@Mwu~`C\\BmpK~`@"},"jcampURL":"./jcamp/155781.jdx","meta":{"mw":206.24416,"mf":"C11H14N2O2","em":206.105528,"unsaturation":6,"rn":"898289-01-5","mfcd":"MFCD09025831","mpLow":"102","mpHigh":"109"}},{"smiles":"C1(=CC(=NC(=C1)N2(CCCCC2))CN)","solvent":"CDCl3","nucleus":"1H","names":["(6-piperidinopyrid-2-yl)methylamine","(6-Piperidinopyrid-2-yl)-methylamin"],"ocl":{"idCode":"dg@@@q\\dTTTVRMR]aATUQ@@","coordinates":"!BRCqwP``}PPAA@C^COg?HoG]B]tHHO_@}RKp"},"jcampURL":"./jcamp/155787.jdx","meta":{"mw":191.27698,"mf":"C11H17N3","em":191.142247,"unsaturation":5,"rn":"868755-51-5","mfcd":"MFCD08690243","bpLow":"92","bpPressure":0.1}},{"smiles":"C2(=CC(=CC(N1(C=NC=N1))=C2)C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["3-(1H-1,2,4-triazol-1-yl)benzoic","acid","3-(1H-1,2,4-triazol-1-yl)benzoic acid","3-(1H-1,2,4-Triazol-1-yl)-benzoesäure"],"ocl":{"idCode":"dgD@AVpQInUnwiNv`BJT`@","coordinates":"!B@W~w_Xc}B@HA_x`CbOvH``E?LBvN`IQDPFX"},"jcampURL":"./jcamp/155793.jdx","meta":{"mw":189.17358,"mf":"C9H7N3O2","em":189.053827,"unsaturation":8,"rn":"167626-64-4","mfcd":"MFCD08271895","mpLow":"262","mpHigh":"268"}},{"smiles":"S1(C(Cl)=CC=C1(S(Cl)(=O)=O))","solvent":"CDCl3","nucleus":"1H","names":["5-chlorothiophene-2-sulfonyl","chloride"],"ocl":{"idCode":"deTDHDpHb@b`bXcHiCDeprtuH@@","coordinates":"!BABm|Ms]}XAhXd~i`FJp@?fAe"},"jcampURL":"./jcamp/155799.jdx","meta":{"mw":217.09588,"mf":"C4H2O2Cl2S2","em":215.887324,"unsaturation":null}},{"smiles":"O1(C(=CC(C)=N1)N)","solvent":"CDCl3","nucleus":"1H","names":["3-methylisoxazol-5-amine"],"ocl":{"idCode":"gOu@HPeKNmLt@@","coordinates":"!BrHsWcAT@oqUj@HsH"},"jcampURL":"./jcamp/155805.jdx","ranges":[{"from":2.1,"to":2.1999999999999997,"integration":3,"signals":[{"delta":2.15,"nbAtoms":3,"multiplicity":"s","atoms":[10,11,12],"diaIDs":["daEH`Lz`fTeezZff`A~dHBIU@","daEH`Hk@fTeezZijPA~dHBIU@"]}]},{"from":4.4,"to":4.5,"integration":2,"signals":[{"delta":4.45,"nbAtoms":2,"multiplicity":"s","atoms":[7,8],"diaIDs":["daEH`JX`fTfYbZZf`A~dHBIU@","daEH`Lz`fTeezZff`A~dHBIU@"]}]},{"from":4.92,"to":5.02,"integration":1,"signals":[{"delta":4.97,"nbAtoms":1,"multiplicity":"s","atoms":[9],"diaIDs":["daEH`Lz`fTeezZff`A~dHBIU@"]}]}],"meta":{"mw":98.10464,"mf":"C4H6N2O","em":98.048013,"unsaturation":3}},{"smiles":"S1(CC(=O)C(C(OC)=O)C1)","solvent":"CDCl3","nucleus":"1H","names":["methyl","4-oxotetrahydrothiophene-3-carboxylate","methyl 4-oxotetrahydrothiophene-3-carboxylate","4-Oxotetrahydrothiophen-3-carbonsäuremethylester"],"ocl":{"idCode":"deTL`JxPBDiU{pjifh@@","coordinates":"!BzBsgKNV`zj@lFELXteA?LULX"},"jcampURL":"./jcamp/155811.jdx","meta":{"mw":160.19252,"mf":"C6H8O3S","em":160.019415,"unsaturation":null,"rn":"2689-68-1","mfcd":"MFCD00052381","bpLow":"95","bpPressure":3}},{"smiles":"S1(C(=C(OC)C(C(O)=O)=C1)Cl)","solvent":"DMSO","nucleus":"1H","names":["5-chloro-4-methoxythiophene-3-carboxylic","acid"],"ocl":{"idCode":"dmtLPJePbDBDfVwbZfjfP@","coordinates":"!BGqigd~U`YzplFG?~`CESFMKPosD"},"jcampURL":"./jcamp/155817.jdx","ranges":[{"from":3.75,"to":3.8499999999999996,"integration":3,"signals":[{"delta":3.8,"nbAtoms":3,"multiplicity":"s","atoms":[12,13,14],"diaIDs":["dcLLpHs`fYBMbDenYTYiifj@GzP`HeT","dcLLpDWPfVbNBLbRbbagSTuRt@Ota@QJh"]}]},{"from":8.09,"to":8.190000000000001,"integration":1,"signals":[{"delta":8.14,"nbAtoms":1,"multiplicity":"s","atoms":[11],"diaIDs":["dcLLpAePfTBNbDfVUljijii@GzP`HeT"]}]}],"meta":{"mw":192.6217,"mf":"C6H5O3ClS","em":191.964792,"unsaturation":null}},{"smiles":"S1(C(=C(OC)C(C(O)=O)=C1)Br)","solvent":"DMSO","nucleus":"1H","names":["5-bromo-4-methoxythiophene-3-carboxylic","acid","5-bromo-4-methoxythiophene-3-carboxylic acid","5-Brom-4-methoxythiophen-3-carbonsäure"],"ocl":{"idCode":"dmtLPJePqDBDfVwbZfjfP@","coordinates":"!BGqigd~U`YzplFG?~`CESFMKPosD"},"jcampURL":"./jcamp/155823.jdx","meta":{"mw":237.0727,"mf":"C6H5O3BrS","em":235.914276,"unsaturation":null,"rn":"162848-23-9","mfcd":"MFCD00068031","mpLow":"155","mpHigh":"156"}},{"smiles":"S1(C(=C(C(OCC)=O)C(=C1C)C)N)","solvent":"CDCl3","nucleus":"1H","names":["ethyl","2-amino-4,5-dimethylthiophene-3-carboxylate"],"ocl":{"idCode":"dknD`LePBLdTTrtJJjejZh@@","coordinates":"!ByrshKA?ezjCehFCeTq`lFMIP_sESFG|q"},"jcampURL":"./jcamp/155829.jdx","ranges":[{"from":1.2822250000000002,"to":1.417775,"integration":3,"signals":[{"delta":1.35,"nbAtoms":3,"multiplicity":"t","atoms":[23,24,25],"diaIDs":["dg^DPEr`fYBLbRTtTTL{ULuMP@RDADj`"],"js":[{"coupling":7.11,"multiplicity":"t"}]}]},{"from":2.1,"to":2.2199999999999998,"integration":2,"signals":[{"delta":2.15,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]},{"delta":2.17,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]},{"from":4.2027375000000005,"to":4.3572625,"integration":2,"signals":[{"delta":4.28,"nbAtoms":2,"multiplicity":"q","atoms":[21,22],"diaIDs":["dg^DPER`fYBLbbttTTL{ULuMTQPC}HPDRj@"],"js":[{"coupling":7.27,"multiplicity":"q"}]}]},{"from":5.8500000000000005,"to":5.95,"integration":2,"signals":[{"delta":5.9,"nbAtoms":2,"multiplicity":"s","atoms":[13,14],"diaIDs":["dg^DPAWPf\\BLbTRbQfUMTuTuH@RDADj`"]}]}],"meta":{"mw":199.27322,"mf":"C9H13NO2S","em":199.066699,"unsaturation":null}},{"smiles":"[N+](C=1(C(C#N)=CC=C(C=1)F))([O-])=O","solvent":"CDCl3","nucleus":"1H","names":["4-fluoro-2-nitrobenzonitrile"],"ocl":{"idCode":"dcMDaFtYBPZY{HhdihcWPACV@@","coordinates":"!BMpJw__x@MpJw@k]}?`@A_{\\BmpJw@`"},"jcampURL":"./jcamp/155835.jdx","meta":{"mw":166.11082,"mf":"C7H3N2O2F","em":166.017856,"unsaturation":7}},{"smiles":"[N+](C1(=CC(Br)=CC=C1N))([O-])=O","solvent":"CDCl3","nucleus":"1H","names":["4-bromo-2-nitroaniline","4-Brom-2-nitroanilin"],"ocl":{"idCode":"dmuDaFTYCDZYyIe[fn`BF`@@","coordinates":"!BErHWW_y`yrHWPk_}?fC~_{\\BEtH"},"jcampURL":"./jcamp/155841.jdx","meta":{"mw":217.0217,"mf":"C6H5N2O2Br","em":215.953439,"unsaturation":5,"rn":"875-51-4","mfcd":"MFCD00041312","mpLow":"111"}},{"smiles":"N1(C(CN(CC1)C)CO)(C)","solvent":"CDCl3","nucleus":"1H","names":["(1,4-dimethyl-2-piperazinyl)methanol","(1,4-Dimethyl-2-piperazinyl)-methanol"],"ocl":{"idCode":"deUH@LxDefWxZjjh@@","coordinates":"!B?g~H_X`B@[~H_Wz@bGw~_?y?"},"jcampURL":"./jcamp/155847.jdx","meta":{"mw":144.21704,"mf":"C7H16N2O","em":144.126263,"unsaturation":1,"rn":"14675-44-6","mfcd":"MFCD00174342","bpLow":"114","bpHigh":115,"bpPressure":15}},{"smiles":"[N+](C=1(C=C(Cl)C(=C(C=1)Cl)C))([O-])=O","solvent":"CDCl3","nucleus":"1H","names":["1,3-dichloro-2-methyl-5-nitrobenzene","1,3-Dichlor-2-methyl-5-nitrobenzol"],"ocl":{"idCode":"dcNDQIWPbNbIg^rJJISFLLADS@@@","coordinates":"!B_`BH@c\\B?`BH__x@b@Jw@c_|_`Bw?P"},"jcampURL":"./jcamp/155853.jdx","meta":{"mw":206.0277,"mf":"C7H5NO2Cl2","em":204.969733,"unsaturation":5,"rn":"7149-69-1","mfcd":"MFCD00174267","mpLow":"63","mpHigh":"64"}},{"smiles":"N#CC1(=CC(Br)=CN=C1)","solvent":"CDCl3","nucleus":"1H","names":["5-bromonicotinonitrile","5-Bromnicotinonitril"],"ocl":{"idCode":"die@`BDLQIeWih@K@@","coordinates":"!BM{w~_s\\BMwtw_S\\Buwpw@`"},"jcampURL":"./jcamp/155859.jdx","meta":{"mw":183.00782,"mf":"C6H3N2Br","em":181.947959,"unsaturation":6,"rn":"35590-37-5","mfcd":"MFCD00174363","mpLow":"104","mpHigh":"105"}},{"smiles":"N1(C(=O)CCl)(CCOCC1)","solvent":"CDCl3","nucleus":"1H","names":["2-chloro-1-morpholinoethan-1-one","2-Chlor-1-morpholinoethan-1-on"],"ocl":{"idCode":"deVD`BrPbDenUFZZjh@@","coordinates":"!B@[~H_T`B?g|w_Xa}_k?~_tc}"},"jcampURL":"./jcamp/155865.jdx","ranges":[{"from":3.96,"to":4.06,"integration":2,"signals":[{"delta":4.01,"nbAtoms":2,"multiplicity":"s","atoms":[10,11],"diaIDs":["dmvDPJIPfTbDf{eYVijjhb`GzP`HeT"]}]}],"meta":{"mw":163.6034,"mf":"C6H10NO2Cl","em":163.040006,"unsaturation":2,"rn":"1440-61-5","mfcd":"MFCD00721939","mpLow":"26","mpHigh":"30"}},{"smiles":"S1(C=C(C=C1(C(=O)C))Br)","solvent":"CDCl3","nucleus":"1H","names":["1-(4-bromo-2-thienyl)ethan-1-one","1-(4-Brom-2-thienyl)-ethan-1-on"],"ocl":{"idCode":"didHPNCDHHRY]bjZYh@@","coordinates":"!BKF_eGpC~FIOjGvAeim|DU@"},"jcampURL":"./jcamp/155871.jdx","ranges":[{"from":2.5,"to":2.5999999999999996,"integration":3,"signals":[{"delta":2.55,"nbAtoms":3,"multiplicity":"s","atoms":[11,12,13],"diaIDs":["deTHpLBYhHgDRVy_aiijPA~dHBIU@"]}]},{"from":7.478225,"to":7.631775,"integration":2,"signals":[{"delta":7.53,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":1.42,"multiplicity":"d"}]},{"delta":7.58,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":1.42,"multiplicity":"d"}]}]}],"meta":{"mw":205.0747,"mf":"C6H5OBrS","em":203.924446,"unsaturation":null,"rn":"7209-11-2","mfcd":"MFCD01566552"}},{"smiles":"C1(=CC=C2(ON=C(C2(=C1))CC(O)=O))","solvent":"DMF","nucleus":"1H","names":["2-(1,2-benzisoxazol-3-yl)acetic","acid","2-(1,2-benzisoxazol-3-yl)acetic acid","2-(1,2-Benzisoxazol-3-yl)-essigsäure"],"ocl":{"idCode":"dk^L@JANR[Y[Watvih@H@@","coordinates":"!BtcBSFHCNkF_eGp@AfELZGuQDpEd`fURD"},"jcampURL":"./jcamp/155877.jdx","meta":{"mw":177.15858,"mf":"C9H7NO3","em":177.042594,"unsaturation":7,"rn":"4865-84-3","mfcd":"MFCD02180388","mpLow":"123","mpHigh":"125"}},{"smiles":"C=1(C=C(C=CC=1B(O)O)OC2(CCCCO2))","solvent":"DMSO","nucleus":"1H","names":["4-(tetrahydro-2H-pyran-2-yloxy)phenylboronic","acid"],"ocl":{"idCode":"f`q@R@@X]zu@eLkvnuNZMUU@AU@@@","coordinates":"!BM?vH_S^B?k?~os]}RGtw@oy?uwvw__y?Mwtw@oz?"},"jcampURL":"./jcamp/155883.jdx","meta":{"mw":222.0471,"mf":"C11H15O4B","em":222.10634,"unsaturation":null}},{"smiles":"S1(C(C)=C(S(Cl)(=O)=O)C=C1(C))","solvent":"CDCl3","nucleus":"1H","names":["2,5-dimethyl-3-thiophenesulfonyl","chloride","2,5-dimethyl-3-thiophenesulfonyl chloride","2,5-Dimethyl-3-thiophensulfonsäurechlorid"],"ocl":{"idCode":"dmtDpDpHb@c`cHiCED^fVZf`@","coordinates":"!B`Dx`n`W@KF_eGpC~FIL_Y^h_XFT"},"jcampURL":"./jcamp/155889.jdx","meta":{"mw":210.70458,"mf":"C6H7O2ClS2","em":209.957597,"unsaturation":null,"rn":"97272-04-3","mfcd":"MFCD03086201","bpLow":"120","bpHigh":122,"bpPressure":3}},{"smiles":"C(NC1(=CC=NC=C1))(C(C)(C)C)=O","solvent":"CDCl3","nucleus":"1H","names":["2,2-dimethyl-N-(4-pyridinyl)propanamide","2,2-Dimethyl-N-(4-pyridinyl)-propanamid"],"ocl":{"idCode":"dkmH@DLLbbTbeRtvjh@@@@","coordinates":"!B?k}H_S^}@[|Aos\\BGttw_Tc}?g?~ota}"},"jcampURL":"./jcamp/155895.jdx","ranges":[{"from":1.26,"to":1.36,"integration":9,"signals":[{"delta":1.31,"nbAtoms":9,"multiplicity":"s","atoms":[14,15,16,17,18,19,20,21,22],"diaIDs":["dg]H`BZPf\\bbbRtLcCAACU@@RDADj`","dg]H`DzPfTfU]njZ@Bfj@A~dHBIU@","dg]H`Nm`f\\bTbeTRQwUSP@@@RDADj`"]}]},{"from":7.4321,"to":7.62,"integration":3,"signals":[{"delta":7.49,"nbAtoms":2,"multiplicity":"dd","atoms":[23,24],"diaIDs":["dg]H`Nm`f\\bTbeTRQwUSP@@@RDADj`"],"js":[{"coupling":4.74,"multiplicity":"d"},{"coupling":1.58,"multiplicity":"d"}]},{"delta":7.57,"nbAtoms":1,"multiplicity":"s","atoms":[13],"diaIDs":["dg]H`Hm`fTfYezYnhFBh@A~dHBIU@"]}]},{"from":8.4221,"to":8.5379,"integration":2,"signals":[{"delta":8.48,"nbAtoms":2,"multiplicity":"dd","atoms":[25,26],"diaIDs":["dg]H`Nm`f\\bTbeTRQwUSP@@@RDADj`"],"js":[{"coupling":1.58,"multiplicity":"d"},{"coupling":4.74,"multiplicity":"d"}]}]}],"meta":{"mw":178.23416,"mf":"C10H14N2O","em":178.110613,"unsaturation":5,"rn":"70298-89-4","mfcd":"MFCD00996248","mpLow":"134","mpHigh":"135"}},{"smiles":"Cl.O1(C=C(C=C1)C(N)=N)","solvent":"DMSO","nucleus":"1H","names":["3-furancarboximidamide","hydrochloride","3-furancarboximidamide hydrochloride","3-Furancarboximidamid Hydrochlorid"],"ocl":{"idCode":"diEH`NF@bDFUxjiYh@@","coordinates":"!BqhggKN`lzjCehELXteA?LP"},"jcampURL":"./jcamp/155901.jdx","meta":{"mw":146.57658,"mf":"C5H7N2OCl","em":146.02469,"unsaturation":3,"rn":"54649-21-7","mfcd":"MFCD03086209","mpLow":"155","mpHigh":"158"}},{"smiles":"N=1(C(=CC=C(C=1)C(=O)C)Cl)","solvent":"CDCl3","nucleus":"1H","names":["1-(6-chloro-3-pyridinyl)-1-ethanone","1-(6-Chlor-3-pyridinyl)-ethan-1-on"],"ocl":{"idCode":"deVH`DDHaIe]jZ@BX@@","coordinates":"!Bb@JH__x@b@JH@ox@ROpA@Hb}"},"jcampURL":"./jcamp/155907.jdx","meta":{"mw":155.58364,"mf":"C7H6NOCl","em":155.013791,"unsaturation":5,"rn":"55676-22-7","mfcd":"MFCD03407343","mpLow":"98"}},{"smiles":"N2(C1(=CC=C(OC)C=C1))(C(=C(C=N2)C=O)C)","solvent":"CDCl3","nucleus":"1H","names":["1-(4-methoxyphenyl)-5-methyl-1H-pyrazole-4-carbaldehyde","1-(4-Methoxyphenyl)-5-methyl-1H-pyrazol-4-carboxaldehyd"],"ocl":{"idCode":"f`qP`@J\\@{HeEDcDeeSakLuL@EP@@","coordinates":"!B@DxlYzToHOxxxq}efb?~Wrb}e{w~W?x_esw~Wy\\}"},"jcampURL":"./jcamp/155913.jdx","ranges":[{"from":2.5,"to":2.5999999999999996,"integration":3,"signals":[{"delta":2.55,"nbAtoms":3,"multiplicity":"s","atoms":[18,19,20],"diaIDs":["fhiPb@IJHDDsdTTRRLRfsAFmAAERtd@C}HHADj`","fhiPb@IJPDDrdkJ{K_pQkU@ATmI@@RB@QJh"]}]},{"from":3.8200000000000003,"to":3.92,"integration":3,"signals":[{"delta":3.87,"nbAtoms":3,"multiplicity":"s","atoms":[25,26,27],"diaIDs":["fhiPb@LTuxDrdls]k{SegUMTBAR@@RB@QJh","fhiPb@FBQxDsdTtTRLRVSAV]LuL@EP@C}HHADj`"]}]},{"from":6.96,"to":7.06,"integration":1,"signals":[{"delta":7.01,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":7.29,"to":7.39,"integration":1,"signals":[{"delta":7.34,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":7.9799999999999995,"to":8.08,"integration":1,"signals":[{"delta":8.03,"nbAtoms":1,"multiplicity":"s","atoms":[17],"diaIDs":["fhiPb@B\\TDDsdTTRbRTvKIZMAAQKTd@C}HHADj`"]}]},{"from":9.91,"to":10.010000000000002,"integration":1,"signals":[{"delta":9.96,"nbAtoms":1,"multiplicity":"s","atoms":[16],"diaIDs":["fhiPb@B\\TDDsdTTRbRTvKIZMAAQKTd@C}HHADj`"]}]}],"meta":{"mw":216.23928,"mf":"C12H12N2O2","em":216.089878,"unsaturation":8,"rn":"423768-44-9","mfcd":"MFCD03407348","mpLow":"80","mpHigh":"82"}},{"smiles":"N2(C1(=CC=C(F)C=C1))(C(=C(C=N2)C=O)C)","solvent":"CDCl3","nucleus":"1H","names":["1-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carbaldehyde","1-(4-Fluorphenyl)-5-methyl-1H-pyrazol-4-carboxaldehyd"],"ocl":{"idCode":"foAQB@NB\\BPRYWY[zLUj@BiZR@@","coordinates":"!B?fBhPe\\B?jC~XE]B?j@x{H_li]BZtA?eTqa?LP"},"jcampURL":"./jcamp/155919.jdx","ranges":[{"from":2.5300000000000002,"to":2.63,"integration":3,"signals":[{"delta":2.58,"nbAtoms":3,"multiplicity":"s","atoms":[20,21,22],"diaIDs":["f`qQA@LTtBY}HIKLwZSegUMTBAH@C}HHADj`"]}]},{"from":7.16,"to":7.26,"integration":1,"signals":[{"delta":7.21,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":7.37,"to":7.47,"integration":1,"signals":[{"delta":7.42,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":8,"to":8.100000000000001,"integration":1,"signals":[{"delta":8.05,"nbAtoms":1,"multiplicity":"s","atoms":[19],"diaIDs":["f`qQA@DDdBY}HYEDhdeBebTlzZZd@J@@_iA@HeT"]}]},{"from":9.93,"to":10.030000000000001,"integration":1,"signals":[{"delta":9.98,"nbAtoms":1,"multiplicity":"s","atoms":[23],"diaIDs":["f`qQA@FBPBY}HYEMEDcDefBlzYjX@J@@_iA@HeT"]}]}],"meta":{"mw":204.20346,"mf":"C11H9N2OF","em":204.069891,"unsaturation":8,"rn":"423768-41-6","mfcd":"MFCD03407349","mpLow":"113","mpHigh":"115"}},{"smiles":"C=1(C2(=C(C=CC=1)ON=C2Cl))","solvent":"CDCl3","nucleus":"1H","names":["3-chloro-1,2-benzisoxazole","3-Chlor-1,2-benzisoxazol"],"ocl":{"idCode":"devH`DHHaIemRhYf`@`@@","coordinates":"!BkJ]eGpC~fILZ{yPDPMe@fYPD"},"jcampURL":"./jcamp/155925.jdx","meta":{"mw":153.56776,"mf":"C7H4NOCl","em":152.998141,"unsaturation":6,"rn":"16263-52-8","mfcd":"MFCD03407314","mpLow":"31"}},{"smiles":"C(C1(=CC(O)=C(C=C1)I))(=O)O","solvent":"DMSO","nucleus":"1H","names":["3-hydroxy-4-iodobenzoic","acid"],"ocl":{"idCode":"dmtL`BePkDfY}fzB@f@@","coordinates":"!Bm?s~@G]}R@Iw@m_|uwuw@ox@Mwt"},"jcampURL":"./jcamp/155931.jdx","ranges":[{"from":7.07755,"to":7.20245,"integration":1,"signals":[{"delta":7.14,"nbAtoms":1,"multiplicity":"dd","atoms":[14],"diaIDs":["dcLLPHrPf]kLbTtRTHkS@DP@Ota@QJh"],"js":[{"coupling":8.06,"multiplicity":"d"},{"coupling":1.9,"multiplicity":"d"}]}]},{"from":7.377625,"to":7.482374999999999,"integration":1,"signals":[{"delta":7.43,"nbAtoms":1,"multiplicity":"d","atoms":[13],"diaIDs":["dcLLPNWPfRkLbbbtQcCAADp@Ota@QJh"],"js":[{"coupling":1.9,"multiplicity":"d"}]}]},{"from":7.749924999999999,"to":7.870075,"integration":1,"signals":[{"delta":7.81,"nbAtoms":1,"multiplicity":"d","atoms":[11],"diaIDs":["dcLLPBWPfQkDfYn[i`bHX@GzP`HeT"],"js":[{"coupling":8.06,"multiplicity":"d"}]}]},{"from":10.649999999999999,"to":10.75,"integration":1,"signals":[{"delta":10.7,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]},{"from":12.969999999999999,"to":13.07,"integration":1,"signals":[{"delta":13.02,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]}],"meta":{"mw":264.0137,"mf":"C7H5O3I","em":263.928343,"unsaturation":5}},{"smiles":"S2(C=1(C=CC(=CC=1C(=C2C(=O)O)C)Cl))","solvent":"DMSO","nucleus":"1H","names":["5-chloro-3-methyl-1-benzothiophene-2-carboxylic","acid","5-chloro-3-methyl-1-benzothiophene-2-carboxylic acid","5-Chlor-3-methyl-1-benzothiophen-2-carbonsäure"],"ocl":{"idCode":"dg|DPClH`PaIe[[zfFX@JZX`@","coordinates":"!BJwl?iaj_Jwlkn~h__?ygd~V_Tq`_yYd?^uP"},"jcampURL":"./jcamp/155937.jdx","ranges":[{"from":2.62,"to":2.7199999999999998,"integration":3,"signals":[{"delta":2.67,"nbAtoms":3,"multiplicity":"s","atoms":[17,18,19],"diaIDs":["foA@c@IJALtBGQFQJJJZIETxZuMPLAP@C}HHADj`"]}]},{"from":7.406775,"to":7.533225,"integration":1,"signals":[{"delta":7.47,"nbAtoms":1,"multiplicity":"dd","atoms":[15],"diaIDs":["foA@c@KNALdbAABSLzj|sdePPEULH@Ot``DRj@"],"js":[{"coupling":2.05,"multiplicity":"d"},{"coupling":8.53,"multiplicity":"d"}]}]},{"from":7.867625,"to":8.0308625,"integration":2,"signals":[{"delta":7.92,"nbAtoms":1,"multiplicity":"d","atoms":[14],"diaIDs":["foA@c@KNALdbIAFQQQSIPzLEITDDSSD@C}HHADj`"],"js":[{"coupling":1.9,"multiplicity":"d"}]},{"delta":7.97,"nbAtoms":1,"multiplicity":"d","atoms":[16],"diaIDs":["foA@c@KNALdBEQFQQQIQIFLepTDEESB@C}HHADj`"],"js":[{"coupling":8.69,"multiplicity":"d"}]}]}],"meta":{"mw":226.68258,"mf":"C10H7O2ClS","em":225.985527,"unsaturation":null,"rn":"50451-84-8","mfcd":"MFCD03407361","mpLow":"290","mpHigh":"292"}},{"smiles":"S1(C(=C(C(O)=O)C=C1)B(O)O)","solvent":"DMSO","nucleus":"1H","names":["2-(dihydroxyboryl)-3-thiophenecarboxylic","acid"],"ocl":{"idCode":"dmtBPNFU@HJ`RfUnrjYjZ@@","coordinates":"!ByrshKNj`G~WehELXfS}{UMIP_sD"},"jcampURL":"./jcamp/155943.jdx","meta":{"mw":171.9677,"mf":"C5H5O4BS","em":172.00016,"unsaturation":null}},{"smiles":"S1(C(=C(C=C1C(OC)=O)C)S(Cl)(=O)=O)","solvent":"CDCl3","nucleus":"1H","names":["methyl","5-(chlorosulfonyl)-4-methyl-2-thiophenecarboxylate","methyl 5-(chlorosulfonyl)-4-methyl-2-thiophenecarboxylate","5-(Chlorsulfonyl)-4-methyl-2-thiophencarbonsäuremethylester"],"ocl":{"idCode":"dg\\BpDsSBH`HhHrJPqJHs\\LmMTt`@","coordinates":"!BABm|Ms]}XAhXd~i`FJp@?eLXXFVfwpQTXFT"},"jcampURL":"./jcamp/155949.jdx","meta":{"mw":254.71358,"mf":"C7H7O4ClS2","em":253.947427,"unsaturation":null,"rn":"423768-46-1","mfcd":"MFCD03407367","mpLow":"40","mpHigh":"41"}},{"smiles":"N1(C)(C(=C(Br)C(=N1)C)C(=O)O)","solvent":"DMSO","nucleus":"1H","names":["4-bromo-1,3-dimethyl-1H-pyrazole-5-carboxylic","acid"],"ocl":{"idCode":"dmuD`BZUCDRYfVIijZZ@@","coordinates":"!BKF_eGpC~FIL_Y^h_KAc~_yg_^uP"},"jcampURL":"./jcamp/155955.jdx","meta":{"mw":219.03758,"mf":"C6H7N2O2Br","em":217.969089,"unsaturation":4}},{"smiles":"N1(C(C)=C(C(O)=O)C(C)=N1)(C2(=CC=CC=C2))","solvent":"DMSO","nucleus":"1H","names":["3,5-dimethyl-1-phenyl-1H-pyrazole-4-carboxylic","acid","3,5-dimethyl-1-phenyl-1H-pyrazole-4-carboxylic acid","3,5-Dimethyl-1-phenyl-1H-pyrazol-4-carbonsäure"],"ocl":{"idCode":"f`qP`@FB@cHihhh]DdpSoMRuP@P@@","coordinates":"!Bs\\~?LRqg@O{eG~h_KA`Xdq}e?g~H_[]}?g?~_{_}"},"jcampURL":"./jcamp/155961.jdx","meta":{"mw":216.23928,"mf":"C12H12N2O2","em":216.089878,"unsaturation":8,"rn":"61226-19-5","mfcd":"MFCD02656670","mpLow":"199","mpHigh":"201"}},{"smiles":"S1(C(=NC(=C1C(=O)OCC)C)Br)","solvent":"CDCl3","nucleus":"1H","names":["ethyl","2-bromo-4-methyl-1,3-thiazole-5-carboxylate","ethyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate","2-Brom-4-methyl-1,3-thiazol-5-carbonsäureethylester"],"ocl":{"idCode":"dcNDPLFPqDBLbbRRaQUSUMR@@","coordinates":"!BGqigd~U`Yzq??a}eTqbYwwmTGvU{U@"},"jcampURL":"./jcamp/155967.jdx","ranges":[{"from":1.2222250000000001,"to":1.357775,"integration":3,"signals":[{"delta":1.29,"nbAtoms":3,"multiplicity":"t","atoms":[17,18,19],"diaIDs":["dknDpLePfVBAqLbTRbtJijejZh@_iB@bUP"],"js":[{"coupling":7.11,"multiplicity":"t"}]}]},{"from":2.6,"to":2.6999999999999997,"integration":3,"signals":[{"delta":2.65,"nbAtoms":3,"multiplicity":"s","atoms":[12,13,14],"diaIDs":["dknDpER`f^BCqDf^yYeZiijfHhA~dHBIU@","dknDpEr`f^BCqDeVyYeZiijd@_iB@bUP"]}]},{"from":4.1833374999999995,"to":4.3366625,"integration":2,"signals":[{"delta":4.26,"nbAtoms":2,"multiplicity":"q","atoms":[15,16],"diaIDs":["dknDpEr`f^BCqDeVyYeZiijd@_iB@bUP"],"js":[{"coupling":7.11,"multiplicity":"q"}]}]}],"meta":{"mw":250.11552,"mf":"C7H8NO2BrS","em":248.94591,"unsaturation":null,"rn":"22900-83-0","mfcd":"MFCD03791227","mpLow":"65","mpHigh":"66"}},{"smiles":"[N+](C=1(C=CC2(=C(C=1)C=C(S2)C(=O)Cl)))([O-])=O","solvent":"CDCl3","nucleus":"1H","names":["5-nitro-1-benzothiophene-2-carbonyl","chloride","5-nitro-1-benzothiophene-2-carbonyl chloride","5-Nitro-1-benzothiophen-2-carbonylchlorid"],"ocl":{"idCode":"foAaaBCHlxDPPHMKnR[eU]f\\UjZZ@I`@@","coordinates":"!BnBlY_zBjVFMZDCblpK{`zWQDmLR`z[RDhNgeT@"},"jcampURL":"./jcamp/155973.jdx","meta":{"mw":241.65376,"mf":"C9H4NO3ClS","em":240.960041,"unsaturation":null,"rn":"86010-32-4","mfcd":"MFCD04115400","mpLow":"157","mpHigh":"158"}},{"smiles":"S(C=1(C(C#N)=CC=C(C=1)C))(=O)(=O)Cl","solvent":"CDCl3","nucleus":"1H","names":["2-cyano-5-methylbenzenesulfonyl","chloride","2-cyano-5-methylbenzenesulfonyl chloride","2-Cyan-5-methylbenzolsulfonsäurechlorid"],"ocl":{"idCode":"dknDPES@bHBLbdLTRRgYXHL`@@","coordinates":"!BROuH_S]}R@K~@Da}u?qH@d`BM?qH_Ta}"},"jcampURL":"./jcamp/155979.jdx","ranges":[{"from":2.5300000000000002,"to":2.63,"integration":3,"signals":[{"delta":2.58,"nbAtoms":3,"multiplicity":"s","atoms":[16,17,18],"diaIDs":["dg^DpKWPf^BIbLbTRTtbkCPADm`@RDADj`"]}]},{"from":7.5993375,"to":7.7206625,"integration":1,"signals":[{"delta":7.66,"nbAtoms":1,"multiplicity":"dd","atoms":[15],"diaIDs":["dg^DpENpfYBMbDfY]Vfz@`ke@A~dHBIU@"],"js":[{"coupling":7.74,"multiplicity":"d"},{"coupling":0.79,"multiplicity":"d"}]}]},{"from":7.810125,"to":7.929875,"integration":1,"signals":[{"delta":7.87,"nbAtoms":1,"multiplicity":"d","atoms":[14],"diaIDs":["dg^DpNNpfQBMbDfYV^ffBCbe@A~dHBIU@"],"js":[{"coupling":7.9,"multiplicity":"d"}]}]},{"from":7.979212499999999,"to":8.0807875,"integration":1,"signals":[{"delta":8.03,"nbAtoms":1,"multiplicity":"d","atoms":[13],"diaIDs":["dg^DpKePfRBAbLbbbbdT{GAARq`@RDADj`"],"js":[{"coupling":0.63,"multiplicity":"d"}]}]}],"meta":{"mw":215.65964,"mf":"C8H6NO2ClS","em":214.980776,"unsaturation":null,"rn":"197960-31-9","mfcd":"MFCD03659720","mpLow":"71","mpHigh":"73"}},{"smiles":"S(=O)(=O)(CC1(=CC(Cl)=C(C=C1)Cl))Cl","solvent":"CDCl3","nucleus":"1H","names":["(3,4-dichlorophenyl)methanesulfonyl","chloride","(3,4-dichlorophenyl)methanesulfonyl chloride","(3,4-Dichlorphenyl)-methansulfonylchlorid"],"ocl":{"idCode":"dklDHDpHb@aX`xcHiBhdhYvV`BH@@","coordinates":"!BRKtw_Xa}bDIH?X`B?g}H_Xa}bHK~_xa}"},"jcampURL":"./jcamp/155985.jdx","ranges":[{"from":4.76,"to":4.859999999999999,"integration":2,"signals":[{"delta":4.81,"nbAtoms":2,"multiplicity":"s","atoms":[13,14],"diaIDs":["dg\\DhJXIe@`hcXbxcHhiEJeBiuR`DQDT@RDADj`"]}]},{"from":7.277175,"to":7.402825,"integration":1,"signals":[{"delta":7.34,"nbAtoms":1,"multiplicity":"dd","atoms":[16],"diaIDs":["dg\\DhClIdhchaPcXcHhhmDUHppPQTh@Ota@QJh"],"js":[{"coupling":2.05,"multiplicity":"d"},{"coupling":8.21,"multiplicity":"d"}]}]},{"from":7.5,"to":7.6425624999999995,"integration":2,"signals":[{"delta":7.55,"nbAtoms":1,"multiplicity":"m","atoms":[17],"diaIDs":["dg\\DhClIdPbXaXcXaIfUUin`HJiP@_iB@bUP"]},{"delta":7.59,"nbAtoms":1,"multiplicity":"d","atoms":[15],"diaIDs":["dg\\DhClIdh`XaPcXcHhhiicHtpPTTh@Ota@QJh"],"js":[{"coupling":2.05,"multiplicity":"d"}]}]}],"meta":{"mw":259.5397,"mf":"C7H5O2Cl3S","em":257.907581,"unsaturation":null,"rn":"85952-30-3","mfcd":"MFCD01631929","mpLow":"65","mpHigh":"68"}},{"smiles":"C=1(C=C(C=CC=1OCC2(=CC=CC=C2))B(O)O)(F)","solvent":"DMSO","nucleus":"1H","names":["4-(benzyloxy)-3-fluorophenylboronic","acid","4-(benzyloxy)-3-fluorophenylboronic acid","4-(Benzyloxy)-3-fluorphenylboronsäure"],"ocl":{"idCode":"fdyAa@BZLBPePYEEDdehhTfBCFBBJh@@@@","coordinates":"!Bmww~_s\\BbGtw_[]}R@Jw@c_|bGvw_Wz@ROs~oxa}RGw~_p"},"jcampURL":"./jcamp/155991.jdx","ranges":[{"from":5.09,"to":5.1899999999999995,"integration":2,"signals":[{"delta":5.14,"nbAtoms":2,"multiplicity":"m","atoms":[20,21],"diaIDs":["fleAc@AJtBYIH\\hLbbbffbjbRYJJXHJJh@@@A~dD@bUP","fleAc@DQRBYuHAhLbbTTRTRITTzwjh@B@J`aB`C}HHADj`"]}]}],"meta":{"mw":246.04428,"mf":"C13H12O3BF","em":246.086353,"unsaturation":null,"rn":"133057-83-7","mfcd":"MFCD00994627","mpLow":"116","mpHigh":"117"}},{"smiles":"S2(C(C=1(C=CC(=CC=1)C(F)(F)F))=NC(=C2(Br))C)","solvent":"CDCl3","nucleus":"1H","names":["5-bromo-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole","5-Brom-4-methyl-2-[4-(trifluormethyl)-phenyl]-1,3-thiazol"],"ocl":{"idCode":"fhi`B`J@qDACiCt`FPrJIQFIKJPeMFij`@jd@@","coordinates":"!BXAhXd~i`FJp@?eLXXFVDUJ[_XFW`yZ[_XNTDUJ[_G`@"},"jcampURL":"./jcamp/155997.jdx","ranges":[{"from":2.35,"to":2.4499999999999997,"integration":3,"signals":[{"delta":2.4,"nbAtoms":3,"multiplicity":"s","atoms":[17,18,19],"diaIDs":["fdy`A`A@f^AEiAtazPCbILrrktkIZMAAIUUP`@RB@QJh","fdy`A`K@fQRDiAT`XHCbYEEDeHgDdf\\]z@`jija@A~dD@bUP"]}]},{"from":7.5497375,"to":7.670262500000001,"integration":1,"signals":[{"delta":7.61,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":8.21,"multiplicity":"d"}]}]},{"from":7.8197375,"to":7.9402625,"integration":1,"signals":[{"delta":7.88,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":8.21,"multiplicity":"d"}]}]}],"meta":{"mw":322.14758,"mf":"C11H7NBrF3S","em":320.943464,"unsaturation":null,"rn":"850375-27-8","mfcd":"MFCD04974053","mpLow":"68","mpHigh":"69"}},{"smiles":"S2(C(C=1(C=CC(C(F)(F)F)=CC=1))=NC(=C2(S(Cl)(=O)=O))C)","solvent":"CDCl3","nucleus":"1H","names":["4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-sulfonyl","chloride","4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-sulfonyl chloride","4-Methyl-2-(4-(trifluormethyl)-phenyl)-1,3-thiazol-5-sulfonylchlorid"],"ocl":{"idCode":"fbu`a`AHpBH`DTBHrBYCLadTabTQbRrdxIwiZZh@Ji@@@","coordinates":"!BABldFs]}XAhXd~i`FJp@?eLXXFVDUJ[_XFW`yZ[_XNTDUJ[_G`@"},"jcampURL":"./jcamp/156003.jdx","meta":{"mw":341.76058,"mf":"C11H7NO2ClF3S2","em":340.95588,"unsaturation":null,"rn":"568577-83-3","mfcd":"MFCD04974054","mpLow":"93","mpHigh":"94"}},{"smiles":"C1(=CC=C(C=C1)CNC)(OC)","solvent":"CDCl3","nucleus":"1H","names":["N-(4-methoxybenzyl)-N-methylamine","N-(4-Methoxybenzyl)-N-methylamin"],"ocl":{"idCode":"dmvH@IAJ[WUnh@J`@@","coordinates":"!BMpIH@ox@Mwtw@k\\Bmwtw?K]}MpH"},"jcampURL":"./jcamp/156009.jdx","ranges":[{"from":1.15,"to":1.25,"integration":1,"signals":[{"delta":1.2,"nbAtoms":1,"multiplicity":"s","atoms":[20],"diaIDs":["dcNH`DTIeIUe]FZh@J@A~dHBIU@"]}]},{"from":2.37,"to":2.4699999999999998,"integration":3,"signals":[{"delta":2.42,"nbAtoms":3,"multiplicity":"s","atoms":[21,22,23],"diaIDs":["dcNH`EPIeIVUuxZ`@j@A~dHBIU@"]}]},{"from":3.62,"to":3.7199999999999998,"integration":2,"signals":[{"delta":3.67,"nbAtoms":2,"multiplicity":"s","atoms":[18,19],"diaIDs":["dcNH`DTIeIUe]FZh@J@A~dHBIU@"]}]},{"from":3.73,"to":3.8299999999999996,"integration":3,"signals":[{"delta":3.78,"nbAtoms":3,"multiplicity":"s","atoms":[11,12,13],"diaIDs":["dcNH`HTIeIge]FZh@J@A~dHBIU@","dcNH`EHIgHhhddTppPQT@C}HPDRj@"]}]},{"from":6.8,"to":6.8999999999999995,"integration":2,"signals":[{"delta":6.85,"nbAtoms":2,"multiplicity":"m","atoms":[14,15],"diaIDs":["dcNH`AdIeIfU][hBBj@A~dHBIU@"]}]},{"from":7.1591375,"to":7.2808625,"integration":2,"signals":[{"delta":7.22,"nbAtoms":2,"multiplicity":"d","atoms":[16,17],"diaIDs":["dcNH`DTIeIem]FZh@JHb`GzP`HeT"],"js":[{"coupling":8.69,"multiplicity":"d"}]}]}],"meta":{"mw":151.20822,"mf":"C9H13NO","em":151.099714,"unsaturation":4,"rn":"702-24-9","mfcd":"MFCD04115407","bpLow":"222\r\n109","bpPressure":760}},{"smiles":"C=1(Cl)(C=CC(=CC=1)CNC)","solvent":"CDCl3","nucleus":"1H","names":["N-(4-chlorobenzyl)-N-methylamine","N-(4-Chlorbenzyl)-N-methylamin"],"ocl":{"idCode":"deV@`ABHRYWVf`@j@@","coordinates":"!BmpHw__x@MpHw@ox@M?pw_S\\B"},"jcampURL":"./jcamp/156015.jdx","meta":{"mw":155.6274,"mf":"C8H10NCl","em":155.050176,"unsaturation":4,"rn":"104-11-0","mfcd":"MFCD00018749","bpLow":"77","bpHigh":78,"bpPressure":1}},{"smiles":"S3(C(B1(OC(C)(C)C(C)(C)O1))=C(C)N=C3(C2(=CC=C(C=C2)C(F)(F)F)))","solvent":"CDCl3","nucleus":"1H","names":["4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole","4-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(4-(trifluormethyl)-phenyl)-1,3-thiazol"],"ocl":{"idCode":"fi{`b`LJt@HYPMdNr@yCIEEMDhedmEDyLTlEwjY`jBbjjh`@@","coordinates":"!BFJqgkFU`XFTZXA}eaEQfwyLXirqe{~AexNVgTw?~im}~@K?~iAn[F~CeaERfwqx@"},"jcampURL":"./jcamp/156021.jdx","meta":{"mw":369.21386,"mf":"C17H19NO2BF3S","em":369.118163,"unsaturation":null,"rn":"690631-96-0","mfcd":"MFCD05664416","mpLow":"76","mpHigh":"77"}},{"smiles":"S(=O)(=O)(CC1(=CC=C(C(C)(C)C)C=C1))Cl","solvent":"CDCl3","nucleus":"1H","names":["[4-(tert-butyl)phenyl]methanesulfonyl","chloride","[4-(tert-butyl)phenyl]methanesulfonyl chloride","(4-(tert.-Butyl)-phenyl)-methansulfonylchlorid"],"ocl":{"idCode":"do|DPDpHb@cHiBhdliIVV`@j`@@","coordinates":"!BRGvH_S]}bHIH?X`B?g}H_Xa}?g~H_TauJNrmkp"},"jcampURL":"./jcamp/156027.jdx","meta":{"mw":246.7571,"mf":"C11H15O2ClS","em":246.048127,"unsaturation":null,"rn":"519056-61-2","mfcd":"MFCD04115413","mpLow":"45","mpHigh":"54"}},{"smiles":"S(=O)(=O)(CC1(=CC=C(C=C1)Cl))Cl","solvent":"CDCl3","nucleus":"1H","names":["(4-chlorophenyl)methanesulfonyl","chloride","(4-chlorophenyl)methanesulfonyl chloride","(4-Chlorphenyl)-methansulfonylchlorid"],"ocl":{"idCode":"dcLDpDpHb@cXcHiBhdmJrt@D@@","coordinates":"!BRGuH_S]}RHIH?T`B?g}H_Ta}?g}H_P"},"jcampURL":"./jcamp/156033.jdx","meta":{"mw":225.09464,"mf":"C7H6O2Cl2S","em":223.946554,"unsaturation":null,"rn":"6966-45-6","mfcd":"MFCD01631927","mpLow":"90","mpHigh":"93"}},{"smiles":"S(=O)(=O)(CC=1(C=CC(=CC=1)C))Cl","solvent":"CDCl3","nucleus":"1H","names":["(4-methylphenyl)methanesulfonyl","chloride"],"ocl":{"idCode":"dcLDPDpHb@cHiBhdmJrt@D@@","coordinates":"!BRGuH_S]}RHIH?_y?R@IH_Tc}R@IH_P"},"jcampURL":"./jcamp/156039.jdx","meta":{"mw":204.67646,"mf":"C8H9O2ClS","em":204.001177,"unsaturation":null}},{"smiles":"N2(C(OCC1(=CC=CC=C1))=O)(CC(O)CCC2)","solvent":"CDCl3","nucleus":"1H","names":["benzyl","3-hydroxytetrahydro-1(2H)-pyridinecarboxylate"],"ocl":{"idCode":"fhia`@L@P[HheDdhidYV|EjjhJ@`@@","coordinates":"!BrOrHOPD@_k~wPlc|bKtA`@F@_m?H_C]BrOqHoPb}ROp"},"jcampURL":"./jcamp/156045.jdx","meta":{"mw":235.28198,"mf":"C13H17NO3","em":235.120844,"unsaturation":6}},{"smiles":"S1(C=2(C=CC(=CC=2(C=C1(C(=O)OC)))Br))","solvent":"CDCl3","nucleus":"1H","names":["methyl","5-bromo-1-benzothiophene-2-carboxylate","methyl 5-bromo-1-benzothiophene-2-carboxylate","5-Brom-1-benzothiophen-2-carbonsäuremethylester","5-Bromo-benzothiophene-2-carboxylic acid"],"ocl":{"idCode":"dg|DPMLLPPaIe[]nfFX@JYh`@","coordinates":"!BROvH@oy?ROuH_PE?xAk`YZqg`@DBm?qH`@D"},"jcampURL":"./jcamp/156051.jdx","meta":{"mw":271.13358,"mf":"C10H7O2BrS","em":269.935011,"unsaturation":null,"rn":"7312-11-0","mfcd":"MFCD05662034","mpLow":"110","mpHigh":"111"}},{"smiles":"S1(C(C(=O)OC)=CC3(=C1C=CC(B2(OC(C(O2)(C)C)(C)C))=C3))","solvent":"CDCl3","nucleus":"1H","names":["methyl","5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate"],"ocl":{"idCode":"ffc@Q@IJ]x@QZ`rQQQISEZIJJXXKPXtD`qUUUQ@@@","coordinates":"!BGyjlF@D@M?t@_mNXmpJw`opw@hbw?PA~mxJq`D|mwvXkQBRdoXcygy~z"},"jcampURL":"./jcamp/156058.jdx","meta":{"mw":318.19986,"mf":"C16H19O4BS","em":318.10971,"unsaturation":null}},{"smiles":"O1(C(C(N)C)=CC=C1)","solvent":"CDCl3","nucleus":"1H","names":["1-(2-furyl)-1-ethanamine"],"ocl":{"idCode":"daFH@FAJY{Jifh@@","coordinates":"!BE|qhsNk@W~WepEe?AqP"},"jcampURL":"./jcamp/156064.jdx","meta":{"mw":111.14346,"mf":"C6H9NO","em":111.068414,"unsaturation":3}},{"smiles":"N2(C=1(C=CC(C(=O)O)=CC=1))(N=C(C=C2C)C)","solvent":"CDCl3","nucleus":"1H","names":["4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoic","acid"],"ocl":{"idCode":"f`qP`@IJ@aInUvV^BMYh@Jeh`@@","coordinates":"!B_lAW@daBJGu~PLaBrDK~pBaBcjCpsVCfuBRf_yJP"},"jcampURL":"./jcamp/156070.jdx","meta":{"mw":216.23928,"mf":"C12H12N2O2","em":216.089878,"unsaturation":8}},{"smiles":"C1(C(=NO)N)(CC1)","solvent":"CDCl3","nucleus":"1H","names":["N'-hydroxycyclopropanecarboximidamide","N'-Hydroxycyclopropancarboximidamid"],"ocl":{"idCode":"gOu@I`dmu\\uTID","coordinates":"!B_g~H_Xc|_k}}m?rw"},"jcampURL":"./jcamp/156076.jdx","meta":{"mw":100.12052,"mf":"C4H8N2O","em":100.063663,"unsaturation":2,"rn":"51285-13-3","mfcd":"MFCD07772876"}},{"smiles":"S2(C=C(N=C2(C1(=CC(=CC=C1)Cl)))C(=O)O)","solvent":"DMSO","nucleus":"1H","names":["2-(3-chlorophenyl)-1,3-thiazole-4-carboxylic","acid","2-(3-chlorophenyl)-1,3-thiazole-4-carboxylic acid","2-(3-Chlorphenyl)-1,3-thiazol-4-carbonsäure"],"ocl":{"idCode":"foA`a@IV\\BHDDILk]nuNJu@DSTp`@@","coordinates":"!Bnrl_Fj[_nrm{Jq|ZYm}gd~U`Yzq??eLXtmB?LP"},"jcampURL":"./jcamp/156082.jdx","ranges":[{"from":8.53,"to":8.63,"integration":1,"signals":[{"delta":8.58,"nbAtoms":1,"multiplicity":"s","atoms":[19],"diaIDs":["f`q`c@EN|BYYDRBLbbRbLRreNZM@DTuLH@Ot``DRj@"]}]},{"from":13.18,"to":13.280000000000001,"integration":1,"signals":[{"delta":13.23,"nbAtoms":1,"multiplicity":"s","atoms":[20],"diaIDs":["f`q`c@AN|BYxDFbDfYYu~YIVhHIJia@A~dD@bUP"]}]}],"meta":{"mw":239.68164,"mf":"C10H6NO2ClS","em":238.980776,"unsaturation":null,"rn":"845885-82-7","mfcd":"MFCD05664421","mpLow":"204","mpHigh":"211"}},{"smiles":"Cl.S2(C=C(N=C2(C1(=CC(=CC=C1)Cl)))CCl)","solvent":"DMSO","nucleus":"1H","names":["4-(chloromethyl)-2-(3-chlorophenyl)-1,3-thiazole","hydrochloride","4-(chloromethyl)-2-(3-chlorophenyl)-1,3-thiazole hydrochloride","4-(Chlormethyl)-2-(3-chlorphenyl)-1,3-thiazol Hydrochlorid"],"ocl":{"idCode":"do~@HIBHDHnH^HRYV{]Jy]`BIja@@","coordinates":"!Bnrl_Fj[_nrm{Jq|ZYm}gd~U`Yzq??eLXosE]YP"},"jcampURL":"./jcamp/156088.jdx","meta":{"mw":280.60552,"mf":"C10H8NCl3S","em":278.9443,"unsaturation":null,"rn":"690632-83-8","mfcd":"MFCD05664422","mpLow":"126","mpHigh":"129"}},{"smiles":"C=1(C=C(CO)C(=NC=1)N2(CCCCC2))","solvent":"CDCl3","nucleus":"1H","names":["(2-piperidino-3-pyridinyl)methanol"],"ocl":{"idCode":"dg}H@JXLbTTRTJWB]tAAUQ@@","coordinates":"!BR@KH_PE?RHIH_S]}RGvH@gy?upKW_S_}MxH"},"jcampURL":"./jcamp/156094.jdx","meta":{"mw":192.26104,"mf":"C11H16N2O","em":192.126263,"unsaturation":5}},{"smiles":"C2(=CC=C(C1(=NOC(=C1)C=O))C=C2)","solvent":"CDCl3","nucleus":"1H","names":["3-phenylisoxazole-5-carbaldehyde","3-Phenylisoxazol-5-carboxaldehyd"],"ocl":{"idCode":"dk^D@JCDeevUimMij@A@@","coordinates":"!BIlA`FiaSFn@Xk@@AKIb@LTuPKI`lfLwP"},"jcampURL":"./jcamp/156100.jdx","meta":{"mw":173.17058,"mf":"C10H7NO2","em":173.047679,"unsaturation":8,"rn":"72418-40-7","mfcd":"MFCD09817543","mpLow":"72.5","mpHigh":"74"}},{"smiles":"C2(=CC=C(C1(=NOC(=C1)CBr))C=C2)","solvent":"CDCl3","nucleus":"1H","names":["5-(bromomethyl)-3-phenylisoxazole","5-(Brommethyl)-3-phenylisoxazol"],"ocl":{"idCode":"dk^H`JpLQIY]eZ[SjZ`@P@@","coordinates":"!BIlA`FiaSFn@Xk@@AKIb@LTuPKI`lfLwP"},"jcampURL":"./jcamp/156106.jdx","meta":{"mw":238.08352,"mf":"C10H8NOBr","em":236.978925,"unsaturation":7,"rn":"2039-50-1","mfcd":"MFCD00159724","mpLow":"82.5","mpHigh":"85"}},{"smiles":"C2(=CC=C(C1(=NOC(=C1)CO))C=C2)","solvent":"CDCl3","nucleus":"1H","names":["(3-phenylisoxazol-5-yl)methanol"],"ocl":{"idCode":"dk^D@HCdiYvupmNej@B@@","coordinates":"!BFBqgKFU`zf@_YRpXVS|@L\\uPKA`lFLuP"},"jcampURL":"./jcamp/156112.jdx","meta":{"mw":175.18646,"mf":"C10H9NO2","em":175.063329,"unsaturation":7}},{"smiles":"C2(=CC=C(C1(=NOC(=C1)CN))C=C2)","solvent":"CDCl3","nucleus":"1H","names":["(3-phenylisoxazol-5-yl)methylamine","(3-Phenylisoxazol-5-yl)methylamin"],"ocl":{"idCode":"dk]H@HxDiYvupmNej@B@@","coordinates":"!BFBqgKFU`zf@_YRpXVS|@L\\uPKA`lFLuP"},"jcampURL":"./jcamp/156118.jdx","meta":{"mw":174.2024,"mf":"C10H10N2O","em":174.079313,"unsaturation":7,"rn":"54408-35-4","mfcd":"MFCD03844852","mpLow":"48","mpHigh":"50"}},{"smiles":"C=2(C=CC(C1(=NOC(=C1)CNC))=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-(3-phenylisoxazol-5-yl)methylamine","N-Methyl-(3-phenylisoxazol-5-yl)methylamin"],"ocl":{"idCode":"dg}H@HxDiYvU|H{iZ``H@@","coordinates":"!BFBqgKFU`zf@_YRpXVS|@L\\uPGvTlFBpXsU@"},"jcampURL":"./jcamp/156124.jdx","meta":{"mw":188.22928,"mf":"C11H12N2O","em":188.094963,"unsaturation":7,"rn":"852431-00-6","mfcd":"MFCD09055377"}},{"smiles":"C1(=C(C=CO1)C(OC)=O)(Br)","solvent":"CDCl3","nucleus":"1H","names":["methyl","2-bromo-3-furoate","methyl 2-bromo-3-furoate","2-Brom-3-furancarbonsäuremethylester"],"ocl":{"idCode":"deTL`DxPqLbbTtIMSTt`@","coordinates":"!B?EhBI_zl?EkMt`C~MaqcR\\wR"},"jcampURL":"./jcamp/156130.jdx","meta":{"mw":205.0067,"mf":"C6H5O3Br","em":203.942206,"unsaturation":4,"rn":"197846-06-3","mfcd":"MFCD09879944","mpLow":"49.5","mpHigh":"51.5"}},{"smiles":"O1(C=CC(=C1(Br))CNC).Cl","solvent":"DMSO","nucleus":"1H","names":["N-methyl-(2-bromo-3-furyl)methylamine","hydrochloride","N-methyl-(2-bromo-3-furyl)methylamine hydrochloride","N-Methyl-(2-brom-3-furyl)-methylamin Hydrochlorid"],"ocl":{"idCode":"defHPNPLRXcHheB`UTuT`@","coordinates":"!BhGhXd~i`FJp@?andWpT[iKzy"},"jcampURL":"./jcamp/156136.jdx","meta":{"mw":226.50046,"mf":"C6H9NOBrCl","em":224.955602,"unsaturation":2,"rn":"926921-76-8","mfcd":"MFCD09879945","mpLow":"156.5","mpHigh":"158.5"}},{"smiles":"N2(=C(C(=C(OC1(=CC=CC=C1))N2(C))C(O)=O)C(F)(F)F)","solvent":"DMSO","nucleus":"1H","names":["1-methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic","acid","1-methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid","1-Methyl-5-phenoxy-3-(trifluormethyl)-1H-pyrazol-4-carbonsäure"],"ocl":{"idCode":"fbuQc@J\\tZpIADabPrJPqJIJXqI\\DgMTtuM@A@@@","coordinates":"!BSRtAkFs~K\\w~dw?~?RW~dzvR?iO}I]Zld|g~t{re`rW~tpGS`zT"},"jcampURL":"./jcamp/156142.jdx","meta":{"mw":286.20846,"mf":"C12H9N2O3F3","em":286.056527,"unsaturation":8,"rn":"921939-08-4","mfcd":"MFCD06203565","mpLow":"188","mpHigh":"191"}},{"smiles":"N2(=C(C(=C(OC1(=CC=CC=C1))N2(C))C(Cl)=O)C(F)(F)F)","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl","chloride"],"ocl":{"idCode":"fbuP``NBPpDPZPmHNdLbfbbbVdTZWAIsLuMUP@P@@","coordinates":"!BkM[VkIJm?iL@?ote?JW~duKR?mO~dsIR@Zql?kre`rW~tpGS`zT"},"jcampURL":"./jcamp/156148.jdx","meta":{"mw":304.65452,"mf":"C12H8N2O2ClF3","em":304.022639,"unsaturation":8}},{"smiles":"N=2(N(C)C(OC1(=CC=CC=C1))=C(C=2C(F)(F)F)C=O)","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde","1-Methyl-5-phenoxy-3-(trifluormethyl)-1H-pyrazol-4-carboxaldehyde"],"ocl":{"idCode":"flePc@J\\tXD`bPqHYEHXeDemDepTTuSSTp@P@@","coordinates":"!BSRtAkFs~K\\w~dw?~?RW~dzvR?iO}IYOI?mN|iXLe?mLAtxNe"},"jcampURL":"./jcamp/156154.jdx","meta":{"mw":270.20946,"mf":"C12H9N2O2F3","em":270.061612,"unsaturation":8,"rn":"109925-42-0","mfcd":"MFCD01936001","mpLow":"63","mpHigh":"63.5"}},{"smiles":"N=2(N(C)C(OC1(=CC=CC=C1))=C(C=2C(F)(F)F)CBr)","solvent":"CDCl3","nucleus":"1H","names":["4-(bromomethyl)-1-methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazole"],"ocl":{"idCode":"fleQ@`F\\hCDuHFdKRFQJJJIZQQiLyEMMSUT@D@@@","coordinates":"!BkMZRk_zS@O{}I_re?iMRto{S?iLrT`Fl[Oz|iXLe?mLAtxNe"},"jcampURL":"./jcamp/156160.jdx","meta":{"mw":335.1224,"mf":"C12H10N2OBrF3","em":333.992858,"unsaturation":7}},{"smiles":"N=2(N(C)C(OC1(=CC=CC=C1))=C(C=2C(F)(F)F)CO)","solvent":"CDCl3","nucleus":"1H","names":["[1-methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol","[1-Methyl-5-phenoxy-3-(trifluormethyl)-1H-pyrazol-4-yl]methanol"],"ocl":{"idCode":"flePc@J\\tXD`bPqHYEHXeDemDepTTuSSUP@P@@","coordinates":"!BSRtAkFs~K\\w~dw?~?RW~dzvR?iO}IYOI?mN|iXLe?mLAtxNe"},"jcampURL":"./jcamp/156166.jdx","meta":{"mw":272.22534,"mf":"C12H11N2O2F3","em":272.077262,"unsaturation":7,"rn":"318469-22-6","mfcd":"MFCD00172652","mpLow":"77","mpHigh":"78.5"}},{"smiles":"N2(=C(C(=C(OC1(=CC=CC=C1))N2(C))CNC)C(F)(F)F)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-[1-methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazol-4-yl]methylamine","N-Methyl-[1-methyl-5-phenoxy-3-(trifluormethyl)-1H-pyrazol-4-yl]methylamin"],"ocl":{"idCode":"fbuqC@J\\MhD`bPqHYEHXeDedidnBSfjZZj`@`@@","coordinates":"!BSRtAkJs~K\\w~dw?~_RW~dvtR?iO}IUOI?mMmDkre`rW~tpGS`zT"},"jcampURL":"./jcamp/156172.jdx","meta":{"mw":285.26816,"mf":"C13H14N3OF3","em":285.108896,"unsaturation":7,"rn":"912569-73-4","mfcd":"MFCD09817546"}},{"smiles":"S1(C(=CC=C1(C))N=C=O)","solvent":"CDCl3","nucleus":"1H","names":["2-isocyanato-5-methylthiophene"],"ocl":{"idCode":"difH`LD@cIEEERjiYX@@","coordinates":"!BM{sHoG^}?lC~pDc}@W}woP"},"jcampURL":"./jcamp/156178.jdx","meta":{"mw":139.1777,"mf":"C6H5NOS","em":139.009184,"unsaturation":null}},{"smiles":"C=1(C(=CN=C(N=1)C2(=CC=CC=C2))C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["2-phenylpyrimidine-5-carboxylic","acid","2-phenylpyrimidine-5-carboxylic acid","2-Phenylpyrimidin-5-carbonsäure"],"ocl":{"idCode":"foAP`@F\\@aInUvUxJsf`@`@@@@","coordinates":"!B@[~wo\\c}R@JAoxc}b@LA_xb}R@K~oxb}RGw~_p"},"jcampURL":"./jcamp/156184.jdx","meta":{"mw":200.19652,"mf":"C11H8N2O2","em":200.058578,"unsaturation":9,"rn":"122773-97-1","mfcd":"MFCD00559612","mpLow":"282","mpHigh":"284"}},{"smiles":"C=1(C(=CN=C(N=1)C2(=CC=CC=C2))C(Cl)=O)","solvent":"CDCl3","nucleus":"1H","names":["2-phenylpyrimidine-5-carbonyl","chloride"],"ocl":{"idCode":"foAQB@F\\PBHR[e]e^BlzX@H@@@@","coordinates":"!BbHI~`Lc}R@JAoxc}b@LA_xb}R@K~oxb}RGw~_p"},"jcampURL":"./jcamp/156190.jdx","meta":{"mw":218.64258,"mf":"C11H7N2OCl","em":218.02469,"unsaturation":9}},{"smiles":"C=2(C(=CN=C(C1(=CC=CC=C1))N=2)C=O)","solvent":"CDCl3","nucleus":"1H","names":["2-phenylpyrimidine-5-carbaldehyde","2-Phenylpyrimidin-5-carboxaldehyd"],"ocl":{"idCode":"dg}H@JXDee]eVx{X@H@@@@","coordinates":"!BbHKH?T`B`[~H?X`C@W~HoT`B?k~HoTa}?g|"},"jcampURL":"./jcamp/156196.jdx","meta":{"mw":184.19752,"mf":"C11H8N2O","em":184.063663,"unsaturation":9,"rn":"130161-46-5","mfcd":"MFCD03085924","mpLow":"132.5","mpHigh":"134"}},{"smiles":"C=2(C(=CN=C(C1(=CC=CC=C1))N=2)CO)","solvent":"CDCl3","nucleus":"1H","names":["(2-phenylpyrimidin-5-yl)methanol","(2-Phenylpyrimidin-5-yl)methanol"],"ocl":{"idCode":"dg}H@JXDee]eVx{h@H@@@@","coordinates":"!BbHKH?T`B`[~H?X`C@W~HoT`B?k~HoTa}?g|"},"jcampURL":"./jcamp/156202.jdx","meta":{"mw":186.2134,"mf":"C11H10N2O","em":186.079313,"unsaturation":8,"rn":"886531-62-0","mfcd":"MFCD09817550","mpLow":"111","mpHigh":"113"}},{"smiles":"C=2(C(=CN=C(C1(=CC=CC=C1))N=2)CCl)","solvent":"CDCl3","nucleus":"1H","names":["5-(chloromethyl)-2-phenylpyrimidine","5-(Chlormethyl)-2-phenylpyrimidin"],"ocl":{"idCode":"dg}@`JXHaIYWYUnNz@B@@@@","coordinates":"!BbHKH?T`B`[~H?X`C@W~HoT`B?k~HoTa}?g|"},"jcampURL":"./jcamp/156208.jdx","meta":{"mw":204.65946,"mf":"C11H9N2Cl","em":204.045425,"unsaturation":8,"rn":"886531-63-1","mfcd":"MFCD09879948","mpLow":"96.5","mpHigh":"98"}},{"smiles":"C2(C1(=NC=C(C(O)=O)C=N1))(=CC=CS2)","solvent":"DMSO","nucleus":"1H","names":["2-thien-2-ylpyrimidine-5-carboxylic","acid","2-thien-2-ylpyrimidine-5-carboxylic acid","2-Thien-2-ylpyrimidin-5-carbonsäure"],"ocl":{"idCode":"dg}D`Fx{@HrQQJEKJETkTh@SP@@","coordinates":"!BLTC@f[\\BLMHBbK_}?hBw@k\\B@PBw@ox@m?t"},"jcampURL":"./jcamp/156214.jdx","meta":{"mw":206.22464,"mf":"C9H6N2O2S","em":206.014998,"unsaturation":null,"rn":"916766-97-7","mfcd":"MFCD09817551","mpLow":"291","mpHigh":"295.5"}},{"smiles":"C2(C1(=NC=C(C(Cl)=O)C=N1))(=CC=CS2)","solvent":"CDCl3","nucleus":"1H","names":["2-thien-2-ylpyrimidine-5-carbonyl","chloride"],"ocl":{"idCode":"dg}HPFy@bEBDfyWY^D{f@Bfa@@","coordinates":"!Bb@K~@Ha}?g|H@ha}bGvH?Ha}Sc|ptlBYuCl"},"jcampURL":"./jcamp/156220.jdx","meta":{"mw":224.6707,"mf":"C9H5N2OClS","em":223.98111,"unsaturation":null}},{"smiles":"C2(C=1(N=CC(C=O)=CN=1))(=CC=CS2)","solvent":"CDCl3","nucleus":"1H","names":["2-thien-2-ylpyrimidine-5-carbaldehyde","2-Thien-2-ylpyrimidin-5-carboxaldehyd"],"ocl":{"idCode":"dk]H`FxpBLdTRaRrJiViP@f@@","coordinates":"!BLTC@f[\\BLMJBbK_}?hBw@k\\B?`Bw@ox@"},"jcampURL":"./jcamp/156226.jdx","meta":{"mw":190.22564,"mf":"C9H6N2OS","em":190.020083,"unsaturation":null,"rn":"921939-12-0","mfcd":"MFCD09817553","mpLow":"183","mpHigh":"184"}},{"smiles":"C2(C=1(N=CC(=CN=1)CO))(=CC=CS2)","solvent":"CDCl3","nucleus":"1H","names":["(2-thien-2-ylpyrimidin-5-yl)methanol","(2-Thien-2-ylpyrimidin-5-yl)methanol"],"ocl":{"idCode":"dk]H`FxpBLdTRaRrJiViP@j@@","coordinates":"!BLTC@f[\\BLMJBbK_}?hBw@k\\B@P@w@c]}"},"jcampURL":"./jcamp/156232.jdx","meta":{"mw":192.24152,"mf":"C9H8N2OS","em":192.035733,"unsaturation":null,"rn":"921939-13-1","mfcd":"MFCD09863233","mpLow":"115.5","mpHigh":"118"}},{"smiles":"C2(C=1(N=CC(=CN=1)CCl))(=CC=CS2)","solvent":"CDCl3","nucleus":"1H","names":["5-(chloromethyl)-2-thien-2-ylpyrimidine","5-(Chlormethyl)-2-thien-2-ylpyrimidin"],"ocl":{"idCode":"dk]@PJXHbPaIYWYV{Sh@JZD@@","coordinates":"!BR@IH_Wy?B@JH_Xa}bOrH_Tx?LMK@f]P{"},"jcampURL":"./jcamp/156238.jdx","meta":{"mw":210.68758,"mf":"C9H7N2ClS","em":210.001845,"unsaturation":null,"rn":"926921-78-0","mfcd":"MFCD09879950","mpLow":"120","mpHigh":"122"}},{"smiles":"S1(C(=CC=C1)CN2(CCC(CC2)C=O))","solvent":"CDCl3","nucleus":"1H","names":["1-(thien-2-ylmethyl)piperidine-4-carbaldehyde"],"ocl":{"idCode":"dg~H`Fl@aJY~UwJWZYjjf`@","coordinates":"!ByrpXKNi`mwweXK_|M?w~@K\\BMpK~@K_|mwt"},"jcampURL":"./jcamp/156244.jdx","meta":{"mw":209.3121,"mf":"C11H15NOS","em":209.087434,"unsaturation":null}},{"smiles":"S1(C(=CC=C1)CN2(CCC(CC2)CO))","solvent":"CDCl3","nucleus":"1H","names":["[1-(thien-2-ylmethyl)piperid-4-yl]methanol","[1-(Thien-2-ylmethyl)-piperid-4-yl]-methanol"],"ocl":{"idCode":"dg~H`Fl@aJY~UwJWZYjjj`@","coordinates":"!ByrpXKNi`mwweXK_|M?w~@K\\BMpK~@K_|mwt"},"jcampURL":"./jcamp/156250.jdx","meta":{"mw":211.32798,"mf":"C11H17NOS","em":211.103084,"unsaturation":null,"rn":"926921-81-5","mfcd":"MFCD09817554"}},{"smiles":"S1(C(=CC=C1)CN2(CCC(CC2)CN))","solvent":"CDCl3","nucleus":"1H","names":["[1-(thien-2-ylmethyl)piperid-4-yl]methylamine"],"ocl":{"idCode":"dg}@`Fl@aJY~UwJWZYjjj`@","coordinates":"!ByrpXKNi`mwweXK_|M?w~@K_|M?s~@K_|mwt"},"jcampURL":"./jcamp/156256.jdx","meta":{"mw":210.34392,"mf":"C11H18N2S","em":210.119068,"unsaturation":null}},{"smiles":"S1(C(=CC=C1)CN3(CCC(C(OC2(=C(C(=C(C(=C2F)F)F)F)F))=O)CC3))","solvent":"CDCl3","nucleus":"1H","names":["pentafluorophenyl","1-(thien-2-ylmethyl)piperidine-4-carboxylate"],"ocl":{"idCode":"feg`a`FV\\@HSHEdFr@yB\\`eLJ{[Lw_bbmU{SMUTtDQET@@@","coordinates":"!ByrpXKNi`mwueXK_|Mww~@K\\BMpK~@K\\B?`Bw_[\\BM?u~`Oy?mpJH@c_|mww~@Gx@m?p"},"jcampURL":"./jcamp/156262.jdx","meta":{"mw":391.35916,"mf":"C17H14NO2F5S","em":391.066539,"unsaturation":null}},{"smiles":"S2(C(CN1(CCC(CC1)CNC))=CC=C2)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-[1-(thien-2-ylmethyl)piperid-4-yl]methylamine","N-Methyl-[1-(thien-2-ylmethyl)piperid-4-yl]methylamin"],"ocl":{"idCode":"foAPB@FV@DISOrnnJJuSMUUU@@@","coordinates":"!ByrpXKNi`mwweXK_|M?w~@K_|M?s~@K_|mwvw?@"},"jcampURL":"./jcamp/156268.jdx","meta":{"mw":224.3708,"mf":"C12H20N2S","em":224.134718,"unsaturation":null,"rn":"930111-07-2","mfcd":"MFCD09879955"}},{"smiles":"Cl.S2(C(CN1(CCC(CC1)C(O)=O))=CC=C2)","solvent":"DMSO","nucleus":"1H","names":["1-(thien-2-ylmethyl)piperidine-4-carboxylic","acid","hydrochloride","hydrate","1-(thien-2-ylmethyl)piperidine-4-carboxylic acid hydrochloride hydrate","1-(Thien-2-ylmethyl)piperidin-4-carbonsäure Hydrochloridhydrate"],"ocl":{"idCode":"f`a`a@NN|BH`DHLs|klQfcTsUUMP@@","coordinates":"!Bhl{gKA`lzfBw_^U`m?pw?_x@m?pw?Ox@m?s~@K]}"},"jcampURL":"./jcamp/156274.jdx","meta":{"mw":261.77204,"mf":"C11H16NO2ClS","em":261.059026,"unsaturation":null,"rn":"944450-84-4","mfcd":"MFCD09864824","mpLow":"139","mpHigh":"155"}},{"smiles":"C1(=CC=CC=2(C=CN(C1=2)C))(Br)","solvent":"CDCl3","nucleus":"1H","names":["7-bromo-1-methyl-1H-indole","7-Brom-1-methyl-1H-indol"],"ocl":{"idCode":"dmN@`BCDRYefZ^VBBbD@@","coordinates":"!B?hBH@k\\BxJTA`Ox@kAcj{}_|xNh"},"jcampURL":"./jcamp/156280.jdx","meta":{"mw":210.07352,"mf":"C9H8NBr","em":208.98401,"unsaturation":6,"rn":"280752-68-3","mfcd":"MFCD09879960","mpLow":"50.5","mpHigh":"53"}},{"smiles":"C=1(C=2(N(C=CC=2(C=CC=1))C))(CN)","solvent":"CDCl3","nucleus":"1H","names":["(1-methyl-1H-indol-7-yl)methylamine"],"ocl":{"idCode":"dcm@@@uJf^]iiVhD`h@@","coordinates":"!B{yjlFNkomwtA`ENXmpK~o}_|?`@w_P"},"jcampURL":"./jcamp/156286.jdx","meta":{"mw":160.21928,"mf":"C10H12N2","em":160.100048,"unsaturation":6}},{"smiles":"C=1(C=2(N(C=CC=2(C=CC=1))C))(C#N)","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-1H-indole-7-carbonitrile"],"ocl":{"idCode":"dcm@@@iIYefyQw``ha@@","coordinates":"!B?hC~`H`BmpK`iPF@?`BlFNkou?s`z`"},"jcampURL":"./jcamp/156292.jdx","meta":{"mw":156.18752,"mf":"C10H8N2","em":156.068748,"unsaturation":8}},{"smiles":"C=1(C=C(C=NC=1)CO)(Br)","solvent":"CDCl3","nucleus":"1H","names":["(5-bromo-3-pyridinyl)methanol"],"ocl":{"idCode":"difH`BDLQIeWih@J@@","coordinates":"!Bmww~_s\\BMwvw_[\\BM?rw_P"},"jcampURL":"./jcamp/156298.jdx","meta":{"mw":188.02364,"mf":"C6H6NOBr","em":186.963275,"unsaturation":4}},{"smiles":"C=1(C=C(C=NC=1)CN)(Br)","solvent":"CDCl3","nucleus":"1H","names":["(5-bromo-3-pyridinyl)methylamine"],"ocl":{"idCode":"die@`BDLQIeWih@J@@","coordinates":"!BMww~_s\\BMwvw_W\\BM?rw?P"},"jcampURL":"./jcamp/156304.jdx","meta":{"mw":187.03958,"mf":"C6H7N2Br","em":185.979259,"unsaturation":4}},{"smiles":"C=1(C=C(C=NC=1)CCl)(Br).Cl","solvent":"CDCl3","nucleus":"1H","names":["3-bromo-5-(chloromethyl)pyridine","hydrochloride","3-bromo-5-(chloromethyl)pyridine hydrochloride","3-Brom-5-(chlormethyl)pyridin Hydrochlorid"],"ocl":{"idCode":"def@pBCDFHfHRYUrf`@h@@","coordinates":"!Bmww~_s\\Bmwvw_[\\BM?rw_XLE"},"jcampURL":"./jcamp/156310.jdx","meta":{"mw":242.93064,"mf":"C6H6NBrCl2","em":240.906064,"unsaturation":3,"rn":"39741-46-3","mfcd":"MFCD09260933"}},{"smiles":"C1(COCCC1(CC(O)=O))","solvent":"CDCl3","nucleus":"1H","names":["tetrahydropyran-4-ylacetic","acid","tetrahydropyran-4-ylacetic acid","Tetrahydropyran-4-ylessigsäure"],"ocl":{"idCode":"deTL@@RTfvUFVjjh@@","coordinates":"!B?k|w_Xa}?g}H?[_}?g?~_s]}"},"jcampURL":"./jcamp/156316.jdx","meta":{"mw":144.16928,"mf":"C7H12O3","em":144.078645,"unsaturation":2,"rn":"85064-61-5","mfcd":"MFCD01631204","mpLow":"60","mpHigh":"63"}},{"smiles":"C1(COCCC1(CC(Cl)=O))","solvent":"CDCl3","nucleus":"1H","names":["tetrahydropyran-4-ylacetyl","chloride"],"ocl":{"idCode":"deTD`DdHaImeQfZjj@@","coordinates":"!BR@K~`Ha}?g}H?[_}?g?~_s]}"},"jcampURL":"./jcamp/156322.jdx","meta":{"mw":162.61534,"mf":"C7H11O2Cl","em":162.044757,"unsaturation":2}},{"smiles":"C1(COCCC1(CN=C=O))","solvent":"CDCl3","nucleus":"1H","names":["4-(isocyanatomethyl)tetrahydropyran"],"ocl":{"idCode":"deVD@DBTeVUFUjjh@@","coordinates":"!BbGuH@ha}?g}H?[_}?g?~_s]}"},"jcampURL":"./jcamp/156328.jdx","meta":{"mw":141.16934,"mf":"C7H11NO2","em":141.078979,"unsaturation":3}},{"smiles":"C1(COCCC1(CC(OCC)=O))","solvent":"CDCl3","nucleus":"1H","names":["ethyl","tetrahydropyran-4-ylacetate","ethyl tetrahydropyran-4-ylacetate","Tetrahydropyran-4-ylessigsäureethylester"],"ocl":{"idCode":"dcLL@@STfU[U]Zjjj@@","coordinates":"!B?k|w_Ta}MpK~_s]}ROvw?_y??g|w_P"},"jcampURL":"./jcamp/156334.jdx","meta":{"mw":172.22304,"mf":"C9H16O3","em":172.109945,"unsaturation":2,"rn":"103260-44-2","mfcd":"MFCD03788560"}},{"smiles":"S2(C(C=1(C=CC(=CC=1)C(CBr)=O))=C(C=C2)Br)","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-1-[4-(3-bromothien-2-yl)phenyl]ethanone","2-Brom-1-[4-(3-bromthien-2-yl)phenyl]ethanon"],"ocl":{"idCode":"f`qAC@K@qBAGlQIf^uvrLUjZd@Ij@@@","coordinates":"!BkJ]eGpC~FILw_Qh_?g|w@k]}mwvw@k]}mpK~_{]}"},"jcampURL":"./jcamp/156340.jdx","meta":{"mw":360.06852,"mf":"C12H8OBr2S","em":357.866257,"unsaturation":null,"rn":"944450-89-9","mfcd":"MFCD09879969","mpLow":"45","mpHigh":"47.5"}},{"smiles":"C1(=C(C=CS1)Br)(C2(=CC=C(C(=O)C)C=C2))","solvent":"CDCl3","nucleus":"1H","names":["1-[4-(3-bromothien-2-yl)phenyl]ethanone","1-[4-(3-Bromthien-2-yl)-phenyl]-ethanon"],"ocl":{"idCode":"foAAA@K@qBABSL}klQbmST`AM@@@","coordinates":"!BkF]eGpC~FINw_^h_?g~w?K]}mwvw@k]}?g~w?@"},"jcampURL":"./jcamp/156346.jdx","meta":{"mw":281.17246,"mf":"C12H9OBrS","em":279.955746,"unsaturation":null,"rn":"937796-01-5","mfcd":"MFCD09879973","mpLow":"71.5","mpHigh":"73"}},{"smiles":"C=1(C(=CC=C(C=1)S(Cl)(=O)=O)N2(C(=CC(C)=N2)C))","solvent":"CDCl3","nucleus":"1H","names":["4-(3,5-dimethyl-1H-pyrazol-1-yl)benzenesulfonyl","chloride"],"ocl":{"idCode":"fhiPa@EZQ`DQ@HrJPqIYQJHTkNe`@jVb@@","coordinates":"!B@PA~@K?~ROpH_PD@RGrH?@D@ROqPSTz@M@S@IgoT@CD"},"jcampURL":"./jcamp/156352.jdx","meta":{"mw":270.73934,"mf":"C11H11N2O2ClS","em":270.022975,"unsaturation":null}},{"smiles":"C=1(C(=CC=C(C=1)N=C=O)N2(C(=CC(C)=N2)C))","solvent":"CDCl3","nucleus":"1H","names":["1-(4-isocyanatophenyl)-3,5-dimethyl-1H-pyrazole"],"ocl":{"idCode":"f`qq@@DRTAIVUvV^BMYX@Jeh`@@","coordinates":"!BbOs~@Hc|bGtA@Hc|bOpA@H`BTLvN`MRDpJZ{u@@q"},"jcampURL":"./jcamp/156358.jdx","meta":{"mw":213.23934,"mf":"C12H11N3O","em":213.090212,"unsaturation":9}},{"smiles":"C=1(C(=CC=C(C=1)CBr)N2(C(=CC(=N2)C)C))","solvent":"CDCl3","nucleus":"1H","names":["1-[4-(bromomethyl)phenyl]-3,5-dimethyl-1H-pyrazole"],"ocl":{"idCode":"foAPB@ARAbIKJ{KKNZMP@UKQ@@@","coordinates":"!BbGvH@hc}?`BH?Hc|?`BH@eCMchCTaLBfNuP@lP"},"jcampURL":"./jcamp/156364.jdx","meta":{"mw":265.15322,"mf":"C12H13N2Br","em":264.026209,"unsaturation":7}},{"smiles":"C=1(C(=CC=C(C=1)CO)N2(C(=CC(=N2)C)C))","solvent":"CDCl3","nucleus":"1H","names":["[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methanol","[4-(3,5-Dimethyl-1H-pyrazol-1-yl)phenyl]methanol"],"ocl":{"idCode":"foAQ@@AR@dlklllyhu@ATmD@@","coordinates":"!B|EthOOC]pP@hOL`|HP@hOICukhAt^BBF~wP@DP"},"jcampURL":"./jcamp/156370.jdx","meta":{"mw":202.25616,"mf":"C12H14N2O","em":202.110613,"unsaturation":7,"rn":"934570-55-5","mfcd":"MFCD07324815","mpLow":"57","mpHigh":"58.5"}},{"smiles":"C=2(C(N1(C(=CC(=N1)C)C))=CC=C(C=2)Br)","solvent":"CDCl3","nucleus":"1H","names":["1-(4-bromophenyl)-3,5-dimethyl-1H-pyrazole","1-(4-Bromphenyl)-3,5-dimethyl-1H-pyrazol"],"ocl":{"idCode":"dg}@`NDLQIe]effWX@Jeh`@","coordinates":"!BBDIH`{x@BHKp`kx@BDKPk_Z@eDS@ymnT@OD"},"jcampURL":"./jcamp/156376.jdx","meta":{"mw":251.12634,"mf":"C11H11N2Br","em":250.010559,"unsaturation":7,"rn":"62546-27-4","mfcd":"MFCD09817558"}},{"smiles":"C=1(C(=CC=C(C=1)CN)N2(C(=CC(=N2)C)C))","solvent":"CDCl3","nucleus":"1H","names":["4-(3,5-dimethyl-1H-pyrazol-1-yl)benzylamine"],"ocl":{"idCode":"foAp@@@P]dbbbbJvQJZMMTDAR@@@","coordinates":"!BsuITaK^}ChB}B@Aq@W|w_CnTmwuw_[]|m{tw?@"},"jcampURL":"./jcamp/156382.jdx","meta":{"mw":201.2721,"mf":"C12H15N3","em":201.126597,"unsaturation":7}},{"smiles":"C=1(C(=CC=C(C=1)C#N)N2(C(=CC(=N2)C)C))","solvent":"CDCl3","nucleus":"1H","names":["4-(3,5-dimethyl-1H-pyrazol-1-yl)benzonitrile","4-(3,5-Dimethyl-1H-pyrazol-1-yl)-benzonitril"],"ocl":{"idCode":"foAp@@@Bddlklllyhw@ATmD@@","coordinates":"!BbHJH`d`C_`@H@`bB_`BH`m@mChATQLAfvyP@\\P"},"jcampURL":"./jcamp/156388.jdx","meta":{"mw":197.24034,"mf":"C12H11N3","em":197.095297,"unsaturation":9,"rn":"56935-79-6","mfcd":"MFCD09817559","mpLow":"57","mpHigh":"59"}},{"smiles":"N3(C2(=CC=C(C(=O)OC1(=C(C(=C(C(=C1F)F)F)F)F))C=C2))(C(C)=CC(=N3)C)","solvent":"CDCl3","nucleus":"1H","names":["pentafluorophenyl","4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate","pentafluorophenyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate","4-(3,5-Dimethyl-1H-pyrazol-1-yl)-benzoesäurepentafluorphenylester"],"ocl":{"idCode":"fmwPb`BuuXD`RPYHBdERBSLw_mrnrsrR\\}GADQTp@UKPP@@","coordinates":"!Br@IHOPE@_m|h@c^Bj@KHOTG@?hCH@d`}om?H?Dc]@PBH_Hc|@RCH?M@MSd@tABCF~yQ@LP"},"jcampURL":"./jcamp/156394.jdx","meta":{"mw":382.28734,"mf":"C18H11N2O2F5","em":382.074068,"unsaturation":12,"rn":"941717-00-6","mfcd":"MFCD09879978","mpLow":"85.5","mpHigh":"86"}},{"smiles":"C=2(N1(C=CSC1=NC=2(C)))(C(=O)O)","solvent":"DMSO","nucleus":"1H","names":["6-methylimidazo[2,1-b][1,3]thiazole-5-carboxylic","acid","6-methylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid","6-Methylimidazo[2,1-b][1,3]thiazol-5-carbonsäure"],"ocl":{"idCode":"dcmD`LI]@HRfUwbinifjZP@","coordinates":"!BirseG~U`YyM??g?~YzqSFA}ef]}{U@"},"jcampURL":"./jcamp/156400.jdx","meta":{"mw":182.20264,"mf":"C7H6N2O2S","em":182.014998,"unsaturation":null,"rn":"77628-51-4","mfcd":"MFCD02083132","mpLow":"164","mpHigh":"165"}},{"smiles":"O1(C(=CC=C1(C(F)(F)F))CN)","solvent":"CDCl3","nucleus":"1H","names":["[5-(trifluoromethyl)-2-furyl]methylamine"],"ocl":{"idCode":"dmvHpEhIAICICHiCDenFjfjP@","coordinates":"!B^rnfwqx@Gqigd~U`Yzq??a}e^uP"},"jcampURL":"./jcamp/156406.jdx","meta":{"mw":165.11364,"mf":"C6H6NOF3","em":165.040148,"unsaturation":3}},{"smiles":"C=2(N1(C(C=CC(=N1)Cl)=NC=2(C(O)=O)))","solvent":"DMSO","nucleus":"1H","names":["6-chloroimidazo[1,2-b]pyridazine-2-carboxylic","acid","6-chloroimidazo[1,2-b]pyridazine-2-carboxylic acid","6-Chlorimidazo-[1,2-b]pyridazin-2-carbonsäure"],"ocl":{"idCode":"dk_D`DH]LHaIe[]jXYffefh@@","coordinates":"!BJ{n?Inj_J?nk^~j__pEgd~T_GvVYw{mT"},"jcampURL":"./jcamp/156412.jdx","meta":{"mw":197.58076,"mf":"C7H4N3O2Cl","em":196.999204,"unsaturation":7,"rn":"14714-24-0","mfcd":"MFCD04974055","mpLow":"248","mpHigh":"249"}},{"smiles":"N1(=C(C(=CC2(=C1C=CC=C2))C(O)=O)Cl)","solvent":"DMSO","nucleus":"1H","names":["2-chloro-3-quinolinecarboxylic","acid"],"ocl":{"idCode":"dg~D`DePbLbbTTTrK\\]pD@p@@@","coordinates":"!BRHIH_Wx@R@Hw?DbB?`AH?_z@MwuH@hc|bGt"},"jcampURL":"./jcamp/156418.jdx","meta":{"mw":207.61564,"mf":"C10H6NO2Cl","em":207.008706,"unsaturation":8}},{"smiles":"N1(=C(C(=CC2(=C1C=CC=C2))C(Cl)=O)Cl)","solvent":"CDCl3","nucleus":"1H","names":["2-chloro-3-quinolinecarbonyl","chloride","2-chloro-3-quinolinecarbonyl chloride","2-Chlor-3-chinolincarbonsäurechlorid"],"ocl":{"idCode":"dg~HPDTHbXcHheEELbwG\\A@R@@@@","coordinates":"!BRHIH_Wx@R@Hw?DbB?`AH?S]}?hAH@hc|bGt"},"jcampURL":"./jcamp/156424.jdx","meta":{"mw":226.0617,"mf":"C10H5NOCl2","em":224.974818,"unsaturation":8,"rn":"136812-19-6","mfcd":"MFCD06200869"}},{"smiles":"N=2(C1(=NC=CC=C1C=CC=2C=O))","solvent":"DMSO","nucleus":"1H","names":["[1,8]naphthyridine-2-carbaldehyde"],"ocl":{"idCode":"dcmH@LxDee[UaWV@@@@@@","coordinates":"!BRGuH@hb}?`AH`hc|RGw~@D`BROs~@@"},"jcampURL":"./jcamp/156430.jdx","meta":{"mw":158.15964,"mf":"C9H6N2O","em":158.048013,"unsaturation":8}},{"smiles":"Cl.S2(C=C(CN)N=C2(C1(=CC(=CC=C1)Cl)))","solvent":"DMSO","nucleus":"1H","names":["[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methanamine","hydrochloride","monohydrate","[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methanamine hydrochloride monohydrate","(2-(3-Chlorphenyl)-1,3-thiazol-4-yl)-methanamin Hydrochlorid Monohydrat"],"ocl":{"idCode":"do}@pIlH`PaxaIe[mtkev@HfjD@@","coordinates":"!B^rl_Fj[_nro{Jq?jYm}gTvU`Yrq??iLXosFOvP"},"jcampURL":"./jcamp/156436.jdx","meta":{"mw":261.1754,"mf":"C10H10N2Cl2S","em":259.994172,"unsaturation":null,"rn":"690632-12-3","mfcd":"MFCD05865126","mpLow":"203","mpHigh":"204"}},{"smiles":"C=2(C=C(N1(CCN(CCC1)C(OC(C)(C)C)=O))C=CC=2)(O)","solvent":"DMSO","nucleus":"1H","names":["tert-butyl","4-(3-hydroxyphenyl)perhydro-1,4-diazepine-1-carboxylate","tert-butyl 4-(3-hydroxyphenyl)perhydro-1,4-diazepine-1-carboxylate","4-(3-Hydroxyphenyl)-perhydro-1,4-diazepin-1-carbonsäure-tert.-butylester"],"ocl":{"idCode":"fjmQ`@LF@cNQQJJQJiZIJFldkUUUU@DP@@","coordinates":"!B[T?lEw~Q@Jxu[?uH[N\\RL@C~gvV?ma_lN~oW_U^B?c}WoU^}uxK~wp"},"jcampURL":"./jcamp/156442.jdx","meta":{"mw":292.37756,"mf":"C16H24N2O3","em":292.178693,"unsaturation":6,"rn":"886851-68-9","mfcd":"MFCD08690329","mpLow":"143","mpHigh":"144"}},{"smiles":"O1(N=C(C2(=C1C=CC=C2))O)","solvent":"CDCl3","nucleus":"1H","names":["benzo[d]isoxazol-3-ol","Benzo[d]isoxazol-3-ol"],"ocl":{"idCode":"devD@HAdiYWpafdHB@@","coordinates":"!BE|qhsNk@ERB@V]MheO`T~@AY"},"jcampURL":"./jcamp/156448.jdx","meta":{"mw":135.1217,"mf":"C7H5NO2","em":135.032029,"unsaturation":6,"rn":"21725-69-9","mfcd":"MFCD00125030","mpLow":"137","mpHigh":"140"}},{"smiles":"C1=2(C(NC=C1)=CC=C(C=2)Br)","solvent":"CDCl3","nucleus":"1H","names":["5-bromo-1H-indole"],"ocl":{"idCode":"dev@`ACDRYVvfFX@JR@@","coordinates":"!B?\\U}voxS_\\U}q_xS_?y}q_xS"},"jcampURL":"./jcamp/156454.jdx","meta":{"mw":196.04664,"mf":"C8H6NBr","em":194.96836,"unsaturation":6}},{"smiles":"C12(C(=O)NN)(CC3(CC(C1)CC(C2)C3))","solvent":"DMSO","nucleus":"1H","names":["adamantane-1-carbohydrazide","Adamantan-1-carbohydrazid"],"ocl":{"idCode":"fgAQ@@DD@drujsKRcJluUUUU@@@","coordinates":"!B?mPSjfrjDyW~u@I?{IWljopb[JkbFvrUQDT"},"jcampURL":"./jcamp/156460.jdx","meta":{"mw":194.27692,"mf":"C11H18N2O","em":194.141913,"unsaturation":4,"rn":"17846-15-0","mfcd":"MFCD00154679","mpLow":"151","mpHigh":"153"}},{"smiles":"Cl.S1(CC(CC1)N)(=O)(=O)","solvent":"DMSO","nucleus":"1H","names":["3-Aminotetrahydrothiopene","1,1-dioxide","hydrochloride","3-Aminotetrahydrothiopene 1,1-dioxide hydrochloride","3-Aminotetrahydro-1H-1lambda~6~-thiophen-1,1-dion Hydrochlorid"],"ocl":{"idCode":"diFDPAS@bHBLBdaR[ejj@@","coordinates":"!B^hdp@t~CuxsHcFh@EPBsr@"},"jcampURL":"./jcamp/156466.jdx","meta":{"mw":171.6474,"mf":"C4H10NO2ClS","em":171.012076,"unsaturation":null,"rn":"51642-03-6","mfcd":"MFCD00456584","mpLow":"208","mpHigh":"209"}},{"smiles":"C(C(CC(=O)OC)=O)C(=O)OC","solvent":"CDCl3","nucleus":"1H","names":["Dimethyl","3-oxoglutarate"],"ocl":{"idCode":"dctJ@@QiUIe{[Ziih@@","coordinates":"!B?`Aw_GA|CpNH@?y?BGsp@?y?|Gqp@p"},"jcampURL":"./jcamp/156472.jdx","meta":{"mw":174.1514,"mf":"C7H10O5","em":174.052825,"unsaturation":3}},{"smiles":"[N+](C=1(C=CC(C=O)=CC=1))([O-])=O","solvent":"CDCl3","nucleus":"1H","names":["4-nitrobenzaldehyde"],"ocl":{"idCode":"dmvLAHAEbTyInUwaZ@BP@@","coordinates":"!B?dAH`m\\Bmww~`M\\BMxK~@I^Bmwt"},"jcampURL":"./jcamp/156479.jdx","meta":{"mw":151.1207,"mf":"C7H5NO3","em":151.026944,"unsaturation":6}},{"smiles":"N#CC=1(C(Br)=CC=CC=1)","solvent":"CDCl3","nucleus":"1H","names":["2-bromobenzonitrile"],"ocl":{"idCode":"dif@`NCDRYeVFBC@@@","coordinates":"!BbOs~@Dc}m?qH?Hc|M?rH?P"},"jcampURL":"./jcamp/156485.jdx","meta":{"mw":182.01976,"mf":"C7H4NBr","em":180.95271,"unsaturation":6}},{"smiles":"[N+](C=1(C=C(CCl)C=CC=1))([O-])=O","solvent":"CDCl3","nucleus":"1H","names":["1-(chloromethyl)-3-nitrobenzene","3-Nitrobenzylchlorid","alpha-Chloro-m-nitrotoluene","alpha-Chlor-m-nitrotoluol"],"ocl":{"idCode":"dmvDaNePbNe^RVUnXZ@HX@@","coordinates":"!Bb@JH_Tc|@[~H_Xa}bOs~_xa}?`@"},"jcampURL":"./jcamp/156491.jdx","meta":{"mw":171.58264,"mf":"C7H6NO2Cl","em":171.008706,"unsaturation":5,"rn":"619-23-8","mfcd":"MFCD00007272","mpLow":"41","mpHigh":"46","bpLow":"85\r\n110","bpHigh":87,"bpPressure":5}},{"smiles":"C=1(C(=CC=C(C=1)C=O)OC)(O)","solvent":"CDCl3","nucleus":"1H","names":["3-hydroxy-4-methoxybenzaldehyde"],"ocl":{"idCode":"dmtL@@z\\bTRTJXV@Hh@@","coordinates":"!BMwvw@m]}?`Bw@m\\BMww~@M]|mwt"},"jcampURL":"./jcamp/156498.jdx","meta":{"mw":152.14852,"mf":"C8H8O3","em":152.047345,"unsaturation":5}},{"smiles":"N1(=CC=C(C=C1)N)","solvent":"CDCl3","nucleus":"1H","names":["pyridin-4-amine"],"ocl":{"idCode":"gOt@@tiWM@B@@","coordinates":"!Bb@Hw@ox@?`Bw@ox@"},"jcampURL":"./jcamp/156505.jdx","meta":{"mw":94.11664,"mf":"C5H6N2","em":94.053098,"unsaturation":4}},{"smiles":"C1(=C2(C(=CC=C1)CCO2))","solvent":"CDCl3","nucleus":"1H","names":["2,3-dihydrobenzo[b]furan"],"ocl":{"idCode":"diTH@@RfU|kahHB@@","coordinates":"!BXAiSFOx@rOtlFL`BBOpH_P"},"jcampURL":"./jcamp/156512.jdx","meta":{"mw":120.15052,"mf":"C8H8O","em":120.057515,"unsaturation":5}},{"smiles":"C=1(F)(C=CC(=CC=1)CBr)","solvent":"CDCl3","nucleus":"1H","names":["1-(bromomethyl)-4-fluorobenzene"],"ocl":{"idCode":"did@P@qAdDee]nh@H@@","coordinates":"!BbOrH?_y?bOrH?Xc}bOrH?P"},"jcampURL":"./jcamp/156519.jdx","meta":{"mw":189.02664,"mf":"C7H6BrF","em":187.963689,"unsaturation":4}},{"smiles":"C2(=C1(C(C(=CN1)C=O)=CC=C2))(C(=O)O)","solvent":"DMSO","nucleus":"1H","names":["3-formyl-1H-indole-7-carboxylic","acid","3-formyl-1H-indole-7-carboxylic acid","3-Formyl-1H-indol-7-carbonsäure"],"ocl":{"idCode":"dg~L@FAKrJZJIJGCljtDEDb@@","coordinates":"!B{~XKvvWPG~[tQ@^SE]@UtB]\\gxGtqKNX_pd"},"jcampURL":"./jcamp/156526.jdx","meta":{"mw":189.16958,"mf":"C10H7NO3","em":189.042594,"unsaturation":8,"rn":"317854-65-2","mfcd":"MFCD00550642","mpLow":"308","mpHigh":"309"}},{"smiles":"N1(C)(C(=CC(=N1)C)C(=O)OCC)","solvent":"CDCl3","nucleus":"1H","names":["ethyl","1,3-dimethyl-1H-pyrazole-5-carboxylate"],"ocl":{"idCode":"dcMD@JDDrJIQJJbkUMUH@@","coordinates":"!BilA{UF@ZGvTXd~i`^uPXkOy?@OxlF@"},"jcampURL":"./jcamp/156532.jdx","meta":{"mw":168.19528,"mf":"C8H12N2O2","em":168.089878,"unsaturation":4}},{"smiles":"C(OC(C)(C)C)(=O)NCCC(=S)N","solvent":"DMSO","nucleus":"1H","names":["tert-butyl","N-(3-amino-3-thioxopropyl)carbamate","tert-butyl N-(3-amino-3-thioxopropyl)carbamate","N-(3-Amino-3-thioxopropyl)-carbamidsäure-tert.-butylester"],"ocl":{"idCode":"dkMD`Dka@HR[Umijijh@@","coordinates":"!BWk~OM_A]JCpHGTc\\PPCpW\\b|XCkpW\\D@"},"jcampURL":"./jcamp/156538.jdx","meta":{"mw":204.29304,"mf":"C8H16N2O2S","em":204.093248,"unsaturation":null,"rn":"77152-97-7","mfcd":"MFCD02180883","mpLow":"109","mpHigh":"112"}},{"smiles":"C(C=1(C=C(C)C=CC=1))(=O)OC","solvent":"CDCl3","nucleus":"1H","names":["methyl","3-methylbenzoate"],"ocl":{"idCode":"dmtD@@QIemXYZ`@`@@","coordinates":"!B@W|w?\\a}MxIH@ox?rGuHo_x?R@H"},"jcampURL":"./jcamp/156544.jdx","meta":{"mw":150.1764,"mf":"C9H10O2","em":150.06808,"unsaturation":5}},{"smiles":"N1(=CC(CNC)=CC=C1)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-(3-pyridylmethyl)amine","N-Methyl-N-(3-pyridylmethyl)-amin"],"ocl":{"idCode":"die@@@{IDeBbh@J`@@","coordinates":"!Bm?rH?Ox@?`BH@k\\Bmwtw?@"},"jcampURL":"./jcamp/156551.jdx","meta":{"mw":122.1704,"mf":"C7H10N2","em":122.084398,"unsaturation":4,"rn":"20173-04-0","mfcd":"MFCD00023610","bpLow":"68","bpPressure":0.5}},{"smiles":"C1(=C(Br)C=CC=C1CC)","solvent":"CDCl3","nucleus":"1H","names":["1-bromo-3-ethylbenzene","1-Brom-3-ethylbenzol"],"ocl":{"idCode":"did@`@qLbbRaih@J@@","coordinates":"!BbOvH?Oy?bOvH?_y?bOpHoP"},"jcampURL":"./jcamp/156557.jdx","meta":{"mw":185.06346,"mf":"C8H9Br","em":183.988761,"unsaturation":4,"rn":"2725-82-8","mfcd":"MFCD00156128","bpLow":"85","bpHigh":86,"bpPressure":15}},{"smiles":"Cl.N1(C=C(C2(=C1C=CC(=C2)C))CCN)","solvent":"DMSO","nucleus":"1H","names":["3-(2-Aminoethyl)-5-methylindole","hydrochloride"],"ocl":{"idCode":"dg]@`HlHaAfUWTfEZABJh@@","coordinates":"!BnaGhKN\\lyZA@V^j`eObTAELX`Ie?LUPDTq`"},"jcampURL":"./jcamp/156563.jdx","meta":{"mw":210.7071,"mf":"C11H15N2Cl","em":210.092375,"unsaturation":5}},{"smiles":"C=1(C=CC(N)=CC=1)(C=3(SC2(=C(C=CC(=C2S(=O)(=O)O)C)N=3)))","solvent":"DMSO","nucleus":"1H","names":["2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic","acid"],"ocl":{"idCode":"fj}Qa@KE`c@@bPQddebbbrvbRrmFlgJtAPU@AB@@@","coordinates":"!B`Oy}MvQdoT`BRK?~oTb@@\\l{_Tb?_h|rWydw__y?MpJw_[^}mpJw_P"},"jcampURL":"./jcamp/156570.jdx","meta":{"mw":320.39228,"mf":"C14H12N2O3S2","em":320.028933,"unsaturation":null}},{"smiles":"C1(=CC(=NC(=C1)N2(CCCCC2))CO)","solvent":"CDCl3","nucleus":"1H","names":["(6-piperidinopyrid-2-yl)methanol","(6-Piperidinopyrid-2-yl)-methanol"],"ocl":{"idCode":"dg}H@LxDee[mVD{h@bjb@@","coordinates":"!BbGvH@hc}?`BH?Hc|bGtA@Oy?ROrH_Xc}b@H"},"jcampURL":"./jcamp/156576.jdx","meta":{"mw":192.26104,"mf":"C11H16N2O","em":192.126263,"unsaturation":5,"rn":"869901-07-5","mfcd":"MFCD08690242","bpLow":"118","bpHigh":120,"bpPressure":0.23}},{"smiles":"C=1(C=C(C=CC=1)C2(=C(C=O)SC(C)=N2))","solvent":"CDCl3","nucleus":"1H","names":["2-methyl-4-phenyl-1,3-thiazole-5-carbaldehyde"],"ocl":{"idCode":"dg~H`JD@cIEEDcLeeG]Lt`A@@@","coordinates":"!By~sXsCi`[uVUxFCEL}c{mOKP_?ESVMMX_wD"},"jcampURL":"./jcamp/156582.jdx","meta":{"mw":203.26446,"mf":"C11H9NOS","em":203.040484,"unsaturation":null}},{"smiles":"Cl.C=2(C(CN1(C=NC=C1))=CC(C(O)=O)=CC=2)","solvent":"DMSO","nucleus":"1H","names":["3-(1H-imidazol-1-ylmethyl)benzoic","acid","hydrochloride","3-(1H-imidazol-1-ylmethyl)benzoic acid hydrochloride","3-(1H-Imidazol-1-ylmethyl)benzoesäure Hydrochlorid"],"ocl":{"idCode":"f`aPb@MNa`DQ`RfbRaTREIwf`@jeH@@","coordinates":"!B?jh~_}^CBCuHoCy?BCtHOSz?rKpHOSBR}k|Tv|Ci"},"jcampURL":"./jcamp/156588.jdx","meta":{"mw":238.67334,"mf":"C11H11N2O2Cl","em":238.050905,"unsaturation":7,"rn":"218131-32-9","mfcd":"MFCD08690248","mpLow":"205","mpHigh":"207"}},{"smiles":"C=1(C(=CC=2(N(C=CC=2(C=1))C))CN)","solvent":"CDCl3","nucleus":"1H","names":["(1-methyl-1H-indol-6-yl)methylamine"],"ocl":{"idCode":"dcm@@@uJf]wIafhDBh@@","coordinates":"!BGqhlFAko?`@w_ULXMpHw@c]}Mwtw@`"},"jcampURL":"./jcamp/156594.jdx","meta":{"mw":160.21928,"mf":"C10H12N2","em":160.100048,"unsaturation":6}},{"smiles":"C1(=C(C=C2(N(C=CC2(=C1))C))C#N)","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-1H-indole-6-carbonitrile"],"ocl":{"idCode":"dcm@@@yIYVyXYw`BJa@@","coordinates":"!BB@JH@`a}?hBH?Hc|XNW~@JpXFa}`F`"},"jcampURL":"./jcamp/156600.jdx","meta":{"mw":156.18752,"mf":"C10H8N2","em":156.068748,"unsaturation":8}},{"smiles":"C=2(C1(=C(C=CN1C)C(CN)=CC=2))","solvent":"CDCl3","nucleus":"1H","names":["(1-methyl-1H-indol-4-yl)methylamine"],"ocl":{"idCode":"dcm@@@wIHhlmBSCMPHEP@@","coordinates":"!BGyilFFj?@PBwoUNXM?qw?G_}_`@w@`"},"jcampURL":"./jcamp/156606.jdx","meta":{"mw":160.21928,"mf":"C10H12N2","em":160.100048,"unsaturation":6}},{"smiles":"C=2(C1(=C(C=CN1C)C(C#N)=CC=2))","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-1H-indole-4-carbonitrile","1-Methyl-1H-indol-4-carbonitril"],"ocl":{"idCode":"dcm@@@EIYegzQW`Hab@@","coordinates":"!B@W|A_tc}]?u~_~Cj?c}`i[^}KJ]jop"},"jcampURL":"./jcamp/156612.jdx","meta":{"mw":156.18752,"mf":"C10H8N2","em":156.068748,"unsaturation":8,"rn":"628711-58-0","mfcd":"MFCD08690265","mpLow":"41","mpHigh":"43"}},{"smiles":"C=2(C=3(N(C=CC=3(C(B1(OC(C(O1)(C)C)(C)C))=CC=2))C))","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole","1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol"],"ocl":{"idCode":"flu`b@O@Xb`rQRJJVFIQ[CGA}FjjhBHZH@@","coordinates":"!BYVAgdw}~pOfzpF\\l@W?ypI?yROuw?Wy?XNk~OvBem{tlivj?"},"jcampURL":"./jcamp/156618.jdx","meta":{"mw":257.1398,"mf":"C15H20NO2B","em":257.158709,"unsaturation":null,"rn":"898289-06-0","mfcd":"MFCD08690266","mpLow":"95","mpHigh":"96"}},{"smiles":"C=2(C=C(C=1(SC=C(N=1)CO))C=CC=2)(Cl)","solvent":"CDCl3","nucleus":"1H","names":["[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methanol","[2-(3-Chlorphenyl)-1,3-thiazol-4-yl]-methanol"],"ocl":{"idCode":"dg~HPIlH`PaIe[mvnWX@bZhP@","coordinates":"!Bnvl_flX?nzl{j~|Zqc~gdvU`Yzq??lnDw}d"},"jcampURL":"./jcamp/156624.jdx","meta":{"mw":225.69852,"mf":"C10H8NOClS","em":225.001511,"unsaturation":null,"rn":"121202-20-8","mfcd":"MFCD06738383","mpLow":"93","mpHigh":"95"}},{"smiles":"N2(N=C(C=C2(C=1(OC=CC=1)))CCl)(C)","solvent":"CDCl3","nucleus":"1H","names":["3-(chloromethyl)-5-(2-furyl)-1-methyl-1H-pyrazole","3-(Chlormethyl)-5-(2-furyl)-1-methyl-1H-pyrazol"],"ocl":{"idCode":"dk]H`LjPbDeeWeimNffijP@","coordinates":"!B`DxlY~T_@OxXd~h_?g?`YQh_FJp@?aaS"},"jcampURL":"./jcamp/156630.jdx","meta":{"mw":196.63646,"mf":"C9H9N2OCl","em":196.04034,"unsaturation":6,"rn":"876316-48-2","mfcd":"MFCD08690269","mpLow":"72","mpHigh":"73"}},{"smiles":"N1(C(=CC(=N1)C2(=CC=CS2))CN)(C)","solvent":"CDCl3","nucleus":"1H","names":["(1-methyl-3-thien-2-yl-1H-pyrazol-5-yl)methylamine"],"ocl":{"idCode":"dk_@`FDpBLdTRaRVJafiVfj`@","coordinates":"!B_pEZhCLgY^Bg{FiowpGGTzT_og?oEWnt"},"jcampURL":"./jcamp/156636.jdx","meta":{"mw":193.27334,"mf":"C9H11N3S","em":193.067367,"unsaturation":null}},{"smiles":"C1(=CC=CC(=C1C(=O)[O-])CN2(CCOCC2)).[Li+]","solvent":"D2O","nucleus":"1H","names":["lithium","2-(morpholinomethyl)benzoate","lithium 2-(morpholinomethyl)benzoate","2-(Morpholinomethyl)benzoesäure, Lithiumsalz"],"ocl":{"idCode":"fhqabBE@QxN@c`sdTtTRQbR@iN|tAAUTP@@","coordinates":"!BMwtw@oz?RGtw__y?R@K~_{]}RGw~otc|RGvH_T`BQRd"},"jcampURL":"./jcamp/156642.jdx","meta":{"mw":227.18816,"mf":"C12H14NO3Li","em":227.113372,"unsaturation":null,"rn":"904696-60-2","mfcd":"MFCD08690277","mpLow":"300"}},{"smiles":"C=1(ON=C(N=1)C)(C2(=CC=CC=C2(C(OC)=O)))","solvent":"CDCl3","nucleus":"1H","names":["methyl","2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate"],"ocl":{"idCode":"f`qQ`@MV@aVQQJZIQYFQkNZ``djD@@","coordinates":"!Be}tW``F_e}whOY_]jLI~gpE_Sf@HcQ\\}DFZti@Bq"},"jcampURL":"./jcamp/156648.jdx","meta":{"mw":218.2114,"mf":"C11H10N2O3","em":218.069143,"unsaturation":8}},{"smiles":"O1(C(C)=CC(=C1C=2(C=CC=CC=2))CNC)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-[(5-methyl-2-phenyl-3-furyl)methyl]amine","N-Methyl-N-[(5-methyl-2-phenyl-3-furyl)-methyl]-amin"],"ocl":{"idCode":"foAa@@C@rQQQQEIXeMVjVBBJ@@@","coordinates":"!BizrXkE_}FaCeDNAeMxK~_yMXuwvw_S~q?g~SV@"},"jcampURL":"./jcamp/156654.jdx","meta":{"mw":201.2681,"mf":"C13H15NO","em":201.115364,"unsaturation":7,"rn":"869901-18-8","mfcd":"MFCD08690282"}},{"smiles":"C2(=CN=C(N1(CCCC1))C=C2(C=O))","solvent":"CDCl3","nucleus":"1H","names":["2-pyrrolidin-1-ylisonicotinaldehyde","2-Pyrrolidin-1-ylisonicotinaldehyd"],"ocl":{"idCode":"dk]H@NDLbTRTLR[mM`@jh`@","coordinates":"!BrKw~oxa}uww~_?y?mwuHo\\x?\\CK@fUP{"},"jcampURL":"./jcamp/156660.jdx","meta":{"mw":176.21828,"mf":"C10H12N2O","em":176.094963,"unsaturation":6,"rn":"898289-23-1","mfcd":"MFCD08690286","mpLow":"68","mpHigh":"70"}},{"smiles":"C=1(C(=CC(=NC=1)N2(CCCC2))CNC)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-[(2-pyrrolidin-1-ylpyridin-4-yl)methyl]amine"],"ocl":{"idCode":"dg@@@p|dTRbrQUCJaAQUQ@@","coordinates":"!BR@Hw@la}?`C~@Dx?LCHw`bAYuCo~`C\\B?h@"},"jcampURL":"./jcamp/156666.jdx","meta":{"mw":191.27698,"mf":"C11H17N3","em":191.142247,"unsaturation":5}},{"smiles":"C=1(C=CC=CC=1OCCN(C)C)(C(O)=O)","solvent":"CDCl3","nucleus":"1H","names":["2-[2-(dimethylamino)ethoxy]benzoic","acid","2-[2-(dimethylamino)ethoxy]benzoic acid","2-[2-(Dimethylamino)-ethoxy]-benzoesäure"],"ocl":{"idCode":"do~L@CAFR[fU}aUhHHj`@@","coordinates":"!Bmwvw?@E?bOvw_X`B@W|A_xc}]wvH@hc}b@HA_p"},"jcampURL":"./jcamp/156672.jdx","meta":{"mw":209.2441,"mf":"C11H15NO3","em":209.105194,"unsaturation":5,"rn":"206261-66-7","mfcd":"MFCD07801180","mpLow":"108","mpHigh":"109"}},{"smiles":"C1(=C(OCCN(C)C)C=CC=C1)(C(OC)=O)","solvent":"CDCl3","nucleus":"1H","names":["methyl","2-[2-(dimethylamino)ethoxy]benzoate","methyl 2-[2-(dimethylamino)ethoxy]benzoate","2-[2-(Dimethylamino)-ethoxy]-benzoesäuremethylester"],"ocl":{"idCode":"f`aa`@K@QqIenU}iZZ``bj@@@","coordinates":"!Bmwvw?@E?mwvH?[]}b@HA_pE?bOuw_X`BbOvH@`E?"},"jcampURL":"./jcamp/156678.jdx","meta":{"mw":223.27098,"mf":"C12H17NO3","em":223.120844,"unsaturation":5,"rn":"18167-29-8","mfcd":"MFCD08690292"}},{"smiles":"C=1(C=CC=2(NC(CC=2(C=1))=O))(C(CBr)=O)","solvent":"DMSO","nucleus":"1H","names":["5-(bromoacetyl)-2-oxoindoline","5-(Bromacetyl)-2-oxoindolin"],"ocl":{"idCode":"dg~D`MrpqDenUmqgSi`@jR@@","coordinates":"!BbGvH@ox@bGuH@oy?bGvH_Wy?xNi`iRrg@Gx"},"jcampURL":"./jcamp/156684.jdx","meta":{"mw":254.08252,"mf":"C10H8NO2Br","em":252.97384,"unsaturation":7,"rn":"105316-98-1","mfcd":"MFCD08690294","mpLow":"225"}},{"smiles":"C=1(C(=CC2(=C(C=1)N=C(S2)C))I)","solvent":"CDCl3","nucleus":"1H","names":["6-iodo-2-methyl-1,3-benzothiazole","6-Iod-2-methyl-1,3-benzothiazol"],"ocl":{"idCode":"dmN@PIBlXHRYVukaf@HjD@@","coordinates":"!BLKpH__x@ROrH?NAe?`@lFN@Z@Ox"},"jcampURL":"./jcamp/156690.jdx","meta":{"mw":275.10864,"mf":"C8H6NIS","em":274.926567,"unsaturation":null,"rn":"68867-20-9","mfcd":"MFCD00464068","mpLow":"134","mpHigh":"137"}},{"smiles":"S1(C(=CC=C1)C=2(C=CC(=CN=2)C(OC)=O))","solvent":"CDCl3","nucleus":"1H","names":["methyl","6-thien-2-ylnicotinate"],"ocl":{"idCode":"foA`b@FFl@HrQQJEKJXeIJjT@Ij@@@","coordinates":"!BlXA@V[\\BtEJB|C^C?hBw@k^B@PAw@oz@M?uw``"},"jcampURL":"./jcamp/156696.jdx","meta":{"mw":219.26346,"mf":"C11H9NO2S","em":219.035399,"unsaturation":null}},{"smiles":"C=1(C(=CC=C(C=O)C=1)CN2(CCCC2))","solvent":"CDCl3","nucleus":"1H","names":["4-(pyrrolidin-1-ylmethyl)benzaldehyde","4-(Pyrrolidin-1-ylmethyl)-benzaldehyd"],"ocl":{"idCode":"dg~H@IAIYWVUnNv@Bjh`@","coordinates":"!BROvH_Ox@bGuH@d`BRGtH_Ha}LCJNouR{pId"},"jcampURL":"./jcamp/156702.jdx","meta":{"mw":189.2571,"mf":"C12H15NO","em":189.115364,"unsaturation":6,"rn":"650628-72-1","mfcd":"MFCD07782421"}},{"smiles":"C1(CN(C(=O)OC(C)(C)C)C(C(O)=O)CN1C(=O)OCC4(C2(=C(C=CC=C2)C3(=C4(C=CC=C3)))))","solvent":"DMSO","nucleus":"1H","names":["1-(tert-butoxycarbonyl)-4-[(9H-fluoren-9-ylmethoxy)carbonyl]-2-piperazinecarboxylic","acid"],"ocl":{"idCode":"ehRTF@@LO@DKGHdlbbTTbblUTrTTTRRVL|zfN~^AZjjjZfj`@@B`@@@","coordinates":"!BR@JH__z@_g|w`dbBbGtw_PF?Mww~`Oz@mpK~otc|?hAH`c\\B@XBw?KF@S|w_YmRDjxQeGvW`Y^A_f]~Yu@Qe{p"},"jcampURL":"./jcamp/156708.jdx","meta":{"mw":452.50532,"mf":"C25H28N2O6","em":452.194738,"unsaturation":13}},{"smiles":"C4(CN(C(=O)OCC3(C1(=C(C=CC=C1)C2(=C3(C=CC=C2)))))C(C(=O)O)CN4C(=O)OC(C)(C)C)","solvent":"DMSO","nucleus":"1H","names":["4-(tert-butoxycarbonyl)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-2-piperazinecarboxylic","acid"],"ocl":{"idCode":"ehRTF@@LO@DKGIelbbTRbTTVbaRRTVIdT|BRZvFNZjjjZ@H@XJj`@@@","coordinates":"!BRGuH?Oz?_h@w_Ta}R@Jw@oy??g~N`CCM_h@w_Ta}pFXkaIQDFa?~oqi`Zf@`fRBYRGvw?\\nDza|Ao{]}RGu~op"},"jcampURL":"./jcamp/156714.jdx","meta":{"mw":452.50532,"mf":"C25H28N2O6","em":452.194738,"unsaturation":13}},{"smiles":"C1(CN(CCN1(C(=O)CC=C))C(OCC2(C4(=C(C3(=C2C=CC=C3))C=CC=C4)))=O)","solvent":"CDCl3","nucleus":"1H","names":["9H-fluoren-9-ylmethyl","4-(3-butenoyl)tetrahydro-1(2H)-pyrazinecarboxylate","9H-fluoren-9-ylmethyl 4-(3-butenoyl)tetrahydro-1(2H)-pyrazinecarboxylate","4-(3-Butenoyl)-tetrahydro-1(2H)-pyrazincarbonsäure-9H-fluoren-9-ylmethylester"],"ocl":{"idCode":"fcQ`@LF@anQQJIIQZJIIIQXfQk^rNlvjjj`B@FBZ@@@","coordinates":"!BROvH?Oy?o`BH?W_}b@K~_?y?ch@pK[]}pFXkaIRDfa?~_~i`zf@`V\\AYM?vH_\\lDfa}~_xa}"},"jcampURL":"./jcamp/156720.jdx","meta":{"mw":376.45456,"mf":"C23H24N2O3","em":376.178693,"unsaturation":13,"rn":"876728-43-7","mfcd":"MFCD08271967","mpLow":"105","mpHigh":"107"}},{"smiles":"N1(C(OC(C)(C)C)=O)(C(C(=O)O)CC(C1)=O)","solvent":"DMSO","nucleus":"1H","names":["(2S)-1-tert-butyl","hydrogen","4-oxopyrrolidine-1,2-dicarboxylate","(2S)-1-tert-butyl hydrogen 4-oxopyrrolidine-1,2-dicarboxylate","1-(tert.-Butoxycarbonyl)-4-oxopyrrolidin-2-carbonsäure","(S)-4-Oxopyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester","(S)-4-Oxopyrrolidin-1,2-dicarbonsäure-1-tert.-butylester"],"ocl":{"idCode":"f`aaP@B@EIVlbbRRbfLaJMUSMUTJH@","coordinates":"!BTv_jGw?~YyMeG?y?GvVw_Xa}f]}{UOy?mwt`^ha}"},"jcampURL":"./jcamp/156726.jdx","meta":{"mw":229.2311,"mf":"C10H15NO5","em":229.095024,"unsaturation":4,"rn":"84348-37-8","mfcd":"MFCD01860669","mpLow":"155","mpHigh":"163"}},{"smiles":"S2(C(C1(OCCO1))=CC=C2S(Cl)(=O)=O)","solvent":"CDCl3","nucleus":"1H","names":["5-(1,3-dioxolan-2-yl)thiophene-2-sulfonyl","chloride"],"ocl":{"idCode":"dg|BpDq]BH`HhHrJPqIZI\\IwKSUUL@@","coordinates":"!BaBo|Ms]}xAhXd~i`FJp@?nAeFBpZGqaS@Ox"},"jcampURL":"./jcamp/156732.jdx","meta":{"mw":254.71358,"mf":"C7H7O4ClS2","em":253.947427,"unsaturation":null}},{"smiles":"S1(C(=NC=C1)Cl)","solvent":"CDCl3","nucleus":"1H","names":["2-chloro-1,3-thiazole","2-Chlor-1,3-thiazol"],"ocl":{"idCode":"gFxDLHaABSJ[SR@@","coordinates":"!BXAhXTqi`FBp@?`"},"jcampURL":"./jcamp/156739.jdx","meta":{"mw":119.57488,"mf":"C3H2NClS","em":118.959646,"unsaturation":null,"rn":"3034-52-4","mfcd":"MFCD00210701","bpLow":"145\r\n54","bpHigh":146,"bpPressure":760}},{"smiles":"S(CC1(=C(C)C=CC=C1))(=O)(=O)Cl","solvent":"CDCl3","nucleus":"1H","names":["(2-methylphenyl)methanesulfonyl","chloride","(2-methylphenyl)methanesulfonyl chloride","(2-Methylbenzyl)-sulfonsäurechlorid"],"ocl":{"idCode":"dcLDPDpHb@cHiBhhdnrtA@@@","coordinates":"!BtCqc|CpO\\CqpP?y?\\CqpPp}C|DOpO@"},"jcampURL":"./jcamp/156745.jdx","meta":{"mw":204.67646,"mf":"C8H9O2ClS","em":204.001177,"unsaturation":null,"rn":"92614-55-6","mfcd":"MFCD02683108","mpLow":"52","mpHigh":"53"}},{"smiles":"C=1(C=C(CS(Cl)(=O)=O)C=CC=1F)","solvent":"CDCl3","nucleus":"1H","names":["(4-fluorophenyl)methanesulfonyl","chloride","(4-fluorophenyl)methanesulfonyl chloride","(4-Fluorphenyl)-methansulfonylchlorid"],"ocl":{"idCode":"dcLDpDpHb@cYCHiBhdmJrt@D@@","coordinates":"!BbOtBuyl[b@IH?PE?b@JH?Xa}B@JH_P"},"jcampURL":"./jcamp/156751.jdx","meta":{"mw":208.63964,"mf":"C7H6O2ClFS","em":207.976105,"unsaturation":null,"rn":"103360-04-9","mfcd":"MFCD01631930","mpLow":"61","mpHigh":"63"}},{"smiles":"N2(=CC=C(C1(=CC=CC=C1))N=C2Cl)","solvent":"CDCl3","nucleus":"1H","names":["2-chloro-4-phenylpyrimidine"],"ocl":{"idCode":"dk]@`DpHaIe[mZ{S`B@@@@@","coordinates":"!BbHJH_Wx@b@IH@da}?`AH?Ox?bGwH?_y?"},"jcampURL":"./jcamp/156757.jdx","meta":{"mw":190.63258,"mf":"C10H7N2Cl","em":190.029775,"unsaturation":8}},{"smiles":"C2(OC(C=1(C=CSC=1S(Cl)(=O)=O))OC2)","solvent":"CDCl3","nucleus":"1H","names":["3-(1,3-dioxolan-2-yl)thiophene-2-sulfonyl","chloride","3-(1,3-dioxolan-2-yl)thiophene-2-sulfonyl chloride","3-(1,3-Dioxolan-2-yl)thiophen-2-sulfonylchlorid"],"ocl":{"idCode":"dg|BpDq]BH`HhHrJPqJFI\\IwKSUUL@@","coordinates":"!BABldf{_}xAkhtvi`fJp@_gNh_wXRLFe@NqP"},"jcampURL":"./jcamp/156763.jdx","meta":{"mw":254.71358,"mf":"C7H7O4ClS2","em":253.947427,"unsaturation":null,"rn":"103011-38-7","mfcd":"MFCD08271969","mpLow":"93","mpHigh":"94"}},{"smiles":"C1(=CN=C2(C(=N1)C(=CS2)N))","solvent":"CDCl3","nucleus":"1H","names":["thieno[2,3-b]pyrazin-7-amine","Thieno[2,3-b]pyrazin-7-amin"],"ocl":{"idCode":"dew@`LxPBDieUJnf`Pb@@","coordinates":"!BrFsgC@ByITCJHFRDiHScrBU@"},"jcampURL":"./jcamp/156769.jdx","meta":{"mw":151.1927,"mf":"C6H5N3S","em":151.020417,"unsaturation":null,"rn":"59944-75-1","mfcd":"MFCD08271970","mpLow":"88","mpHigh":"89"}},{"smiles":"C=1(C(=C(CS(Cl)(=O)=O)C=CC=1)Cl)","solvent":"CDCl3","nucleus":"1H","names":["(2-chlorophenyl)methanesulfonyl","chloride","(2-chlorophenyl)methanesulfonyl chloride","(2-Chlorphenyl)methansulfonylchlorid"],"ocl":{"idCode":"dcLDpDpHb@`XcHiBhhlnrtD@@@","coordinates":"!BbGw|Myl[b@JH?X`B?g?~`Hc}bOw~_p"},"jcampURL":"./jcamp/156775.jdx","meta":{"mw":225.09464,"mf":"C7H6O2Cl2S","em":223.946554,"unsaturation":null,"rn":"77421-13-7","mfcd":"MFCD04116369","mpLow":"60","mpHigh":"62"}},{"smiles":"N1(N=C(N=C1Br)Br)","solvent":"DMSO","nucleus":"1H","names":["3,5-dibromo-1H-1,2,4-triazole","3,5-Dibrom-1H-1,2,4-triazol"],"ocl":{"idCode":"gO|DEbLQxbSKfsSP@","coordinates":"!BTv_jGw?~YuOeGq}e"},"jcampURL":"./jcamp/156781.jdx","meta":{"mw":226.85894,"mf":"C2HN3Br2","em":224.853719,"unsaturation":3,"rn":"7411-23-6","mfcd":"MFCD00487260","mpLow":"201"}},{"smiles":"N1(N=C(Br)N=C1(Br))(CC2(=CC=CC=C2))","solvent":"CDCl3","nucleus":"1H","names":["1-benzyl-3,5-dibromo-1H-1,2,4-triazole","1-Benzyl-3,5-dibrom-1H-1,2,4-triazol"],"ocl":{"idCode":"dg@PDp`qNqDfUWeRh{ffh@H@@","coordinates":"!BTv\\ZGw?~YuOeG?y?GvVH?X`B?k~H_Tc}?g|"},"jcampURL":"./jcamp/156787.jdx","meta":{"mw":316.98358,"mf":"C9H7N3Br2","em":314.900669,"unsaturation":7,"rn":"106724-85-0","mfcd":"MFCD01568839","mpLow":"60","mpHigh":"65"}},{"smiles":"N1(N=C(Br)N=C1(F))(CC2(=CC=CC=C2))","solvent":"CDCl3","nucleus":"1H","names":["1-benzyl-3-bromo-5-fluoro-1H-1,2,4-triazole","1-Benzyl-3-brom-5-fluor-1H-1,2,4-triazol"],"ocl":{"idCode":"dg@PDp`qNdDfUWeRh{ffh@H@@","coordinates":"!BKF]eGpC~FILZG?y?XFVH_Xc|?k~H_Tc}?g|"},"jcampURL":"./jcamp/156793.jdx","meta":{"mw":256.07758,"mf":"C9H7N3BrF","em":254.980736,"unsaturation":7,"rn":"214540-43-9","mfcd":"MFCD08435922"}},{"smiles":"S2(C=1(C=CC(=CC=1C(=C2(S(Cl)(=O)=O))C)Cl))","solvent":"CDCl3","nucleus":"1H","names":["5-chloro-3-methylbenzo[b]thiophene-2-sulfonyl","chloride","5-chloro-3-methylbenzo[b]thiophene-2-sulfonyl chloride","5-Chlor-3-methylbenzo[b]thiophen-2-sulfonsäurechlorid"],"ocl":{"idCode":"foA@``DXADPBJAChcHiCDheenBMZVfh@`@@","coordinates":"!BABm|my?yXNhXd~j`FJp@?eLXpIeTAERDPIeTA@"},"jcampURL":"./jcamp/156799.jdx","meta":{"mw":281.18264,"mf":"C9H6O2Cl2S2","em":279.918624,"unsaturation":null,"rn":"166964-33-6","mfcd":"MFCD00173797","mpLow":"153"}},{"smiles":"S1(C=C(C=2(C=C(C=CC1=2)Cl))CBr)","solvent":"CDCl3","nucleus":"1H","names":["3-(bromomethyl)-5-chlorobenzo[b]thiophene","3-(Brommethyl)-5-chlorbenzo[b]thiophen"],"ocl":{"idCode":"dcl@p@qNBMbDefUvneZdHB`@@","coordinates":"!B@DxlYpC~yY?jGuPDFIO@fTBYUHQTA@"},"jcampURL":"./jcamp/156805.jdx","meta":{"mw":261.56964,"mf":"C9H6BrClS","em":259.906208,"unsaturation":null,"rn":"1198-51-2","mfcd":"MFCD00173769","mpLow":"129","mpHigh":"130"}},{"smiles":"S1(C=CC=2(C=C(C=CC1=2)C))","solvent":"CDCl3","nucleus":"1H","names":["5-methylbenzo[b]thiophene"],"ocl":{"idCode":"det@`@BDie_rnF`PJ@@","coordinates":"!BZLpWsAT``EgjpISxEO`@VQSx"},"jcampURL":"./jcamp/156811.jdx","meta":{"mw":148.22852,"mf":"C9H8S","em":148.03467,"unsaturation":null}},{"smiles":"N=1(C(=C(C)C=C2(C=1C=CC=C2))Cl)","solvent":"CDCl3","nucleus":"1H","names":["2-chloro-3-methylquinoline","2-Chlor-3-methylchinolin"],"ocl":{"idCode":"dcn@`DBHrJIQPiUr{@D@@@@","coordinates":"!BROrH__x@ROrH?C_|?`BH_Xc|BOqHoP"},"jcampURL":"./jcamp/156817.jdx","meta":{"mw":177.63352,"mf":"C10H8NCl","em":177.034526,"unsaturation":7,"rn":"57876-69-4","mfcd":"MFCD00100265","mpLow":"83","mpHigh":"84"}},{"smiles":"C12(=C(C=C(C=C1)N)CCCC2=O)","solvent":"DMSO","nucleus":"1H","names":["6-amino-1,2,3,4-tetrahydronaphthalen-1-one"],"ocl":{"idCode":"dcnH@MCHhheEbprkPQAP@@","coordinates":"!B?`Bw@h`B?`Aw?_x@]pJH@k\\Bm?vw@`"},"jcampURL":"./jcamp/156823.jdx","ranges":[{"from":1.8699999999999999,"to":1.97,"integration":2,"signals":[{"delta":1.92,"nbAtoms":2,"multiplicity":"m","atoms":[15,16],"diaIDs":["dk^H`HtIeIYVufySh@JfH@_iB@bUP"]}]},{"from":2.3346,"to":2.4654,"integration":1,"signals":[{"delta":2.4,"nbAtoms":1,"multiplicity":"t","atoms":[],"diaIDs":[],"js":[{"coupling":6.16,"multiplicity":"t"}]}]},{"from":2.665,"to":2.795,"integration":1,"signals":[{"delta":2.73,"nbAtoms":1,"multiplicity":"t","atoms":[],"diaIDs":[],"js":[{"coupling":6,"multiplicity":"t"}]}]},{"from":6.2774375000000004,"to":6.503425,"integration":2,"signals":[{"delta":6.33,"nbAtoms":1,"multiplicity":"d","atoms":[17],"diaIDs":["dk^H`CTIeIfV]Vz]jB`RbHhA~dHBIU@"],"js":[{"coupling":2.05,"multiplicity":"d"}]},{"delta":6.44,"nbAtoms":1,"multiplicity":"dd","atoms":[20],"diaIDs":["dk^H`CHIeIf^uvy]jZ@BbHhA~dHBIU@"],"js":[{"coupling":8.53,"multiplicity":"d"},{"coupling":2.21,"multiplicity":"d"}]}]},{"from":7.5191375,"to":7.6408625,"integration":1,"signals":[{"delta":7.58,"nbAtoms":1,"multiplicity":"d","atoms":[14],"diaIDs":["dk^H`BTIeIf]VV{S``JZH@_iB@bUP"],"js":[{"coupling":8.69,"multiplicity":"d"}]}]}],"meta":{"mw":161.20334,"mf":"C10H11NO","em":161.084064,"unsaturation":6}},{"smiles":"C12(C(=O)O)(CC3(Br)(CC(C1)CC(C2)C3))","solvent":"DMSO","nucleus":"1H","names":["3-bromoadamantane-1-carboxylic","acid","3-bromoadamantane-1-carboxylic acid","3-Bromadamantan-1-carbonsäure"],"ocl":{"idCode":"fgA@b@CVAbIMJmOLeqWMUUUTuP@@","coordinates":"!B`X\\SeZrUxao~J?xk?i_KlfrU?G?LywzxJ?T"},"jcampURL":"./jcamp/156829.jdx","meta":{"mw":259.1421,"mf":"C11H15O2Br","em":258.025541,"unsaturation":4,"rn":"21816-08-0","mfcd":"MFCD00167820","mpLow":"147","mpHigh":"148"}},{"smiles":"N1(=C(N=C(C(=C1Cl)Cl)C)C2(=NC=CC=C2))","solvent":"CDCl3","nucleus":"1H","names":["4,5-dichloro-6-methyl-2-(2-pyridyl)pyrimidine","4,5-Dichlor-6-methyl-2-(2-pyridyl)-pyrimidin"],"ocl":{"idCode":"foApA@D\\TBHiDILlwvkNV]@PT@@@@@","coordinates":"!BrOsHOXF@rOrw`hc|?dBHoPE@og}H?Dc]bGuH?@"},"jcampURL":"./jcamp/156835.jdx","meta":{"mw":240.09258,"mf":"C10H7N3Cl2","em":239.001701,"unsaturation":8,"rn":"306935-55-7","mfcd":"MFCD00097945","mpLow":"127","mpHigh":"129"}},{"smiles":"N1(=C(C=C(C=C1Cl)C(=O)Cl)Cl)","solvent":"CDCl3","nucleus":"1H","names":["2,6-dichloropyridine-4-carbonyl","chloride"],"ocl":{"idCode":"dmvHpDTHahbXcHhdhcJz@Hi@@","coordinates":"!BmpJw__x@MpJw@k]}?`C~@C_|B@H"},"jcampURL":"./jcamp/156841.jdx","meta":{"mw":210.44688,"mf":"C6H2NOCl3","em":208.920195,"unsaturation":5}},{"smiles":"C=1(C(=O)Cl)(C(=CC=C(C=1)OC)Br)","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-5-methoxybenzene-1-carbonyl","chloride"],"ocl":{"idCode":"dcLDPATLShcHhheETtpPRT@@","coordinates":"!Bb@K~@Ha}m?rH?H`BM?w~@Hc}JHKHOP"},"jcampURL":"./jcamp/156847.jdx","meta":{"mw":249.49064,"mf":"C8H6O2BrCl","em":247.923968,"unsaturation":5}},{"smiles":"C2(C1(=CC=CC=N1))(=NC(=C(Cl)C(=N2)O)C)","solvent":"DMSO","nucleus":"1H","names":["5-chloro-6-methyl-2-(2-pyridyl)pyrimidin-4-ol","5-Chlor-6-methyl-2-(2-pyridyl)-pyrimidin-4-ol"],"ocl":{"idCode":"foAqB@JLTPDQdTTTqTRSAV]AAD@@@@@","coordinates":"!BJKw~_x`BU{vH_Xa}?lBH@da}R@K~ota}RGw~op"},"jcampURL":"./jcamp/156853.jdx","meta":{"mw":221.64652,"mf":"C10H8N3OCl","em":221.035589,"unsaturation":8,"rn":"286430-67-9","mfcd":"MFCD00113781","mpLow":"142","mpHigh":"144"}},{"smiles":"N1(C=C(C=2(C=CC=CC1=2))C#N)","solvent":"DMSO","nucleus":"1H","names":["3-Indolecarbonitrile"],"ocl":{"idCode":"dmM@@@yIYe^ne^dHB@@","coordinates":"!B@g\\lYpC~yY?jGuPDFIO@fTBYUHP"},"jcampURL":"./jcamp/156859.jdx","meta":{"mw":142.16064,"mf":"C9H6N2","em":142.053098,"unsaturation":8}},{"smiles":"C(C(C(OC)OC)=O)=CN(C)C","solvent":"CDCl3","nucleus":"1H","names":["4-(dimethylamino)-1,1-dimethoxybut-3-en-2-one","4-(Dimethylamino)-1,1-dimethoxybut-3-en-2-on"],"ocl":{"idCode":"dcvL@NBfRYYUffjjBL`","coordinates":"!B?`BH@k\\BbGtw__x@b@Jw@c_|bGw~@@"},"jcampURL":"./jcamp/156866.jdx","ranges":[{"from":2.6700000000000004,"to":2.77,"integration":1,"signals":[{"delta":2.72,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]},{"from":2.9200000000000004,"to":3.02,"integration":1,"signals":[{"delta":2.97,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]},{"from":3.1900000000000004,"to":3.29,"integration":6,"signals":[{"delta":3.24,"nbAtoms":6,"multiplicity":"s","atoms":[15,16,17,18,19,20],"diaIDs":["dkNL`DzUBYRV]nVjYjhHJ_iB@bUP"]}]},{"from":4.37,"to":4.47,"integration":1,"signals":[{"delta":4.42,"nbAtoms":1,"multiplicity":"s","atoms":[13],"diaIDs":["dkNL`DzUBYrJJHsQJfijhHQ_iB@bUP"]}]},{"from":5.1042,"to":5.2358,"integration":1,"signals":[{"delta":5.17,"nbAtoms":1,"multiplicity":"d","atoms":[12],"diaIDs":["dkNL`FKaBYRYgfVejjhHQ_iB@bUP"],"js":[{"coupling":12.64,"multiplicity":"d"}]}]},{"from":7.5042,"to":7.635800000000001,"integration":1,"signals":[{"delta":7.57,"nbAtoms":1,"multiplicity":"d","atoms":[14],"diaIDs":["dkNL`ESNBYrJQIRiRjifhHF_iB@bUP"],"js":[{"coupling":12.64,"multiplicity":"d"}]}]}],"meta":{"mw":173.2111,"mf":"C8H15NO3","em":173.105194,"unsaturation":2,"rn":"67751-23-9","mfcd":"MFCD00085024","bpLow":"110","bpPressure":0.2}},{"smiles":"C1(=C(C(F)(F)F)C=CN=C1)(C(=O)O)","solvent":"DMSO","nucleus":"1H","names":["4-(trifluoromethyl)nicotinic","acid","4-(trifluoromethyl)nicotinic acid","4-(Trifluormethyl)-nicotinsäure","4-(Trifluoromethyl)pyridine-3-carboxylic acid","4-(Trifluormethyl)-pyridin-3-carbonsäure"],"ocl":{"idCode":"dknDpCWPdDdLdLbdLTRbdzhHF@@@","coordinates":"!Bito~LJ_T@[|w_Ta}Mws~_?y?_h@w_Ta}"},"jcampURL":"./jcamp/156872.jdx","ranges":[{"from":7.8434875,"to":7.9565125000000005,"integration":1,"signals":[{"delta":7.9,"nbAtoms":1,"multiplicity":"d","atoms":[13],"diaIDs":["dg^DHDePf]dCdKdDfVUnjz@Hfj@A~dHBIU@"],"js":[{"coupling":5.21,"multiplicity":"d"}]}]},{"from":8.9434875,"to":9.14,"integration":2,"signals":[{"delta":9,"nbAtoms":1,"multiplicity":"d","atoms":[15],"diaIDs":["dg^DHFNpfYdEdMdDfYYkfF@bJf@A~dHBIU@"],"js":[{"coupling":5.21,"multiplicity":"d"}]},{"delta":9.09,"nbAtoms":1,"multiplicity":"s","atoms":[14],"diaIDs":["dg^DHIc@f]dCdKdDenYViVf@`j@A~dHBIU@"]}]},{"from":14.059999999999999,"to":14.16,"integration":1,"signals":[{"delta":14.11,"nbAtoms":1,"multiplicity":"m","atoms":[16],"diaIDs":["dg^DHDNpfYdEdMdDfUUijZ@Bjf@A~dHBIU@"]}]}],"meta":{"mw":191.10776,"mf":"C7H4NO2F3","em":191.019413,"unsaturation":5,"rn":"158063-66-2","mfcd":"MFCD00082626","mpLow":"136","mpHigh":"141"}},{"smiles":"C=1(C(=O)OC)(C=NC(=CC=1)Cl)","solvent":"CDCl3","nucleus":"1H","names":["methyl","6-chloronicotinate"],"ocl":{"idCode":"dmvD`DFPbDfUvzZ@BZ@@","coordinates":"!BM?rw?_x@M?rw@ox@m?r~@C^}m?p"},"jcampURL":"./jcamp/156878.jdx","meta":{"mw":171.58264,"mf":"C7H6NO2Cl","em":171.008706,"unsaturation":5}},{"smiles":"C(C1(=C(C#N)C=NC=C1))(F)(F)F","solvent":"CDCl3","nucleus":"1H","names":["4-(trifluoromethyl)nicotinonitrile","4-(Trifluormethyl)-nicotinonitril"],"ocl":{"idCode":"dcM@pEtIAICICHiCEDeNuPPX@@","coordinates":"!BYrm~tJ]T?g}w_\\a}u?s~_?y?mwpH?P"},"jcampURL":"./jcamp/156884.jdx","ranges":[{"from":7.6636875,"to":7.7763124999999995,"integration":1,"signals":[{"delta":7.72,"nbAtoms":1,"multiplicity":"d","atoms":[12],"diaIDs":["dkm@HDDIeYCY@yCHheDdYFz@`zh@GzP`HeT"],"js":[{"coupling":5.05,"multiplicity":"d"}]}]},{"from":8.9634875,"to":9.14,"integration":2,"signals":[{"delta":9.02,"nbAtoms":1,"multiplicity":"d","atoms":[14],"diaIDs":["dkm@HDLIfYAYCYAIeUZZZ@Bjl@GzP`HeT"],"js":[{"coupling":5.21,"multiplicity":"d"}]},{"delta":9.09,"nbAtoms":1,"multiplicity":"s","atoms":[13],"diaIDs":["dkm@HFLIfYAYCYAIfVZvF@bJl@GzP`HeT"]}]}],"meta":{"mw":172.10882,"mf":"C7H3N2F3","em":172.024832,"unsaturation":6,"rn":"13600-43-6","mfcd":"MFCD00153107","bpLow":"90","bpPressure":15}},{"smiles":"C=1([N+]([O-])=O)(C=C(C(F)(F)F)C=NC=1O)","solvent":"DMSO","nucleus":"1H","names":["3-nitro-5-(trifluoromethyl)pyridin-2-ol","3-Nitro-5-(trifluormethyl)-pyridin-2-ol"],"ocl":{"idCode":"dg]LqNWSlIAICIAYolbdLRRR`sU@AS@@@","coordinates":"!BC}HxSJd`Uww~O}\\Bu{wW_]^BupKWo[x@ewt"},"jcampURL":"./jcamp/156890.jdx","meta":{"mw":208.09482,"mf":"C6H3N2O3F3","em":208.009577,"unsaturation":5,"rn":"33252-64-1","mfcd":"MFCD00153193","mpLow":"185","mpHigh":"190"}},{"smiles":"N1(=C(C(N)=CC=C1Cl)Cl)","solvent":"DMSO","nucleus":"1H","names":["2,6-dichloropyridin-3-amine","2,6-Dichlorpyridin-3-amin"],"ocl":{"idCode":"die@PDhHchaIefXXBH@@","coordinates":"!BbOrH?_x@bOrw?Hc|bOw~@@"},"jcampURL":"./jcamp/156896.jdx","meta":{"mw":163.00676,"mf":"C5H4N2Cl2","em":161.975152,"unsaturation":4,"rn":"62476-56-6","mfcd":"MFCD00023417","mpLow":"122","mpHigh":"123"}},{"smiles":"N1(N=CC(=C1(N))C(OCC)=O)(C2(=CC=C(C=C2)F))","solvent":"DMSO","nucleus":"1H","names":["ethyl","5-amino-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate","ethyl 5-amino-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate","5-Amino-1-(4-fluorphenyl)-1H-pyrazol-4-carbonsäureethylester"],"ocl":{"idCode":"fdypb@NBt{pICHhdlheBieQbcP@ULsTP@@","coordinates":"!B?`BH?K_|?`C~@K\\B?`@XkF^lyV@_Y^i`TqcRtK|qTqb?LP"},"jcampURL":"./jcamp/156902.jdx","meta":{"mw":249.24428,"mf":"C12H12N3O2F","em":249.091355,"unsaturation":8,"rn":"138907-68-3","mfcd":"MFCD00173917","mpLow":"153","mpHigh":"154"}},{"smiles":"C=1(C([N+]([O-])=O)=CC=C(C=1)O)(C(=O)O)","solvent":"DMSO","nucleus":"1H","names":["5-hydroxy-2-nitrobenzoic","acid","5-hydroxy-2-nitrobenzoic acid","5-Hydroxy-2-nitrobenzoesäure"],"ocl":{"idCode":"dknJAHAITxeNrJZJIQT]ZBAb@@","coordinates":"!B@P@w@dbB?hBH?S_|b@JH@ox@mwvH?X`B"},"jcampURL":"./jcamp/156908.jdx","meta":{"mw":183.1187,"mf":"C7H5NO5","em":183.016774,"unsaturation":6,"rn":"610-37-7","mfcd":"MFCD00017566","mpLow":"167","mpHigh":"168"}},{"smiles":"C=1(NC(=O)C)(C(=CC=CC=1(C(=O)OC))[N+](=O)[O-])","solvent":"CDCl3","nucleus":"1H","names":["methyl","2-(acetylamino)-3-nitrobenzoate","methyl 2-(acetylamino)-3-nitrobenzoate","2-(Acetylamino)-3-nitrobenzoesäuremethylester"],"ocl":{"idCode":"fhqQPBHL@`soPeGYEMEDeMEFKSPPTLt@@@","coordinates":"!BZ{Ikc_yXZ{HTlnmM?ec~vB_^z}HTlaWTs]NA@BoMfuH"},"jcampURL":"./jcamp/156914.jdx","meta":{"mw":238.1984,"mf":"C10H10N2O5","em":238.058973,"unsaturation":7,"rn":"95067-27-9","mfcd":"MFCD00157613","mpLow":"120","mpHigh":"121"}},{"smiles":"N1(C=C(C=O)C2(=C1C=CC=C2))(S(C3(=CC=C(C=C3)C))(=O)=O)","solvent":"CDCl3","nucleus":"1H","names":["1-[(4-methylphenyl)sulfonyl]-1H-indole-3-carbaldehyde"],"ocl":{"idCode":"fj}ab@LPQd@QddabbbRRRvTmVcyJuP@`DCP@@@","coordinates":"!BbOs|M?x@mwtXkF^l_g|w@nU`pIdZXK]}mwuTAERDTqbw@dBYosFw_P"},"jcampURL":"./jcamp/156920.jdx","meta":{"mw":299.34922,"mf":"C16H13NO3S","em":299.061614,"unsaturation":null}},{"smiles":"S1(C=C(N=C1N)C(=O)OCC)","solvent":"DMSO","nucleus":"1H","names":["ethyl","2-amino-1,3-thiazole-4-carboxylate"],"ocl":{"idCode":"dmuD`LKa@HrQQESKJifZh@@","coordinates":"!ByrshKNj`G~WehBpXsU@@LRpX@CD"},"jcampURL":"./jcamp/156926.jdx","ranges":[{"from":1.192225,"to":1.327775,"integration":3,"signals":[{"delta":1.26,"nbAtoms":3,"multiplicity":"t","atoms":[16,17,18],"diaIDs":["dcMDPNwJBYTHRU[eYVjZVh@_iB@bUP"],"js":[{"coupling":7.11,"multiplicity":"t"}]}]},{"from":4.1233375,"to":4.2766625000000005,"integration":2,"signals":[{"delta":4.2,"nbAtoms":2,"multiplicity":"q","atoms":[14,15],"diaIDs":["dcMDPNuJBYTHRY{eYVjZVjHhA~dHBIU@"],"js":[{"coupling":7.11,"multiplicity":"q"}]}]},{"from":7.19,"to":7.29,"integration":2,"signals":[{"delta":7.24,"nbAtoms":2,"multiplicity":"s","atoms":[12,13],"diaIDs":["dcMDPHHYBYpHRVW[ZZijZd@_iB@bUP"]}]},{"from":7.42,"to":7.52,"integration":1,"signals":[{"delta":7.47,"nbAtoms":1,"multiplicity":"s","atoms":[11],"diaIDs":["dcMDPJxYBYPHrJIQZEEUMTuH@RDADj`"]}]}],"meta":{"mw":172.20752,"mf":"C6H8N2O2S","em":172.030648,"unsaturation":null}},{"smiles":"N1(=C(C(O)=CC=C1C)C)","solvent":"DMSO","nucleus":"1H","names":["2,6-dimethylpyridin-3-ol","2,6-Dimethylpyridin-3-ol"],"ocl":{"idCode":"difH@BCHhhdVz@``@@","coordinates":"!BJGw~_rbBJKuWOPb}BHHhoP"},"jcampURL":"./jcamp/156932.jdx","meta":{"mw":123.15446,"mf":"C7H9NO","em":123.068414,"unsaturation":4,"rn":"1122-43-6","mfcd":"MFCD00228692","mpLow":"210","mpHigh":"212"}},{"smiles":"C=1(C=C(C=CC=1)C#N)(C(=O)OC)","solvent":"CDCl3","nucleus":"1H","names":["methyl","3-cyanobenzoate","methyl 3-cyanobenzoate","3-Cyanbenzoesäuremethylester"],"ocl":{"idCode":"dcND@MADfVulUZ`BL@@","coordinates":"!B@W}w@ta}mxJH@oy?RGvH_T`B?g~H_@"},"jcampURL":"./jcamp/156938.jdx","meta":{"mw":161.15958,"mf":"C9H7NO2","em":161.047679,"unsaturation":7,"rn":"13531-48-1","mfcd":"MFCD00220156","mpLow":"58","mpHigh":"61"}},{"smiles":"[N+](C=1(C(=NC(=CC=1)OC)Cl))([O-])=O","solvent":"CDCl3","nucleus":"1H","names":["2-chloro-6-methoxy-3-nitropyridine","2-Chlor-6-methoxy-3-nitropyridin"],"ocl":{"idCode":"dcMLaDkiTHbiWdfVYma`Hah@@","coordinates":"!Bb@KH__z@b@Jw@l`BbGw~`Ox@MwvH@`"},"jcampURL":"./jcamp/156944.jdx","meta":{"mw":188.5697,"mf":"C6H5N2O3Cl","em":187.99887,"unsaturation":5,"rn":"38533-61-8","mfcd":"MFCD00130268","mpLow":"75","mpHigh":"80"}},{"smiles":"O1(C(C(=O)O)CCC=2(C1=CC=CC=2))","solvent":"DMSO","nucleus":"1H","names":["chromane-2-carboxylic","acid","chromane-2-carboxylic acid","Chroman-2-carbonsäure"],"ocl":{"idCode":"dk\\L@@PdfyVux]Mjj@B@@","coordinates":"!B`XBwPb`BbGw~@Dc|R@K~`Da}R@Hh@ba}"},"jcampURL":"./jcamp/156950.jdx","meta":{"mw":178.1864,"mf":"C10H10O3","em":178.062995,"unsaturation":6,"rn":"51939-71-0","mfcd":"MFCD00044719","mpLow":"96","mpHigh":"101"}},{"smiles":"C1(=CC=CS1)(CCC(O)=O)","solvent":"DMSO","nucleus":"1H","names":["3-(2-thienyl)propanoic","acid"],"ocl":{"idCode":"deTD`Ad@aJY}ljfZZ@@","coordinates":"!BezpXcIh`gyVUhD\\tgyWi_t\\t"},"jcampURL":"./jcamp/156956.jdx","meta":{"mw":156.20452,"mf":"C7H8O2S","em":156.0245,"unsaturation":null}},{"smiles":"C(=S)=NCC1(=CC2(=C(C=C1)OCO2))","solvent":"CDCl3","nucleus":"1H","names":["1,3-benzodioxol-5-ylmethyl","isothiocyanate","1,3-benzodioxol-5-ylmethyl isothiocyanate","1,3-Benzodioxol-5-ylmethylisothiocyanat"],"ocl":{"idCode":"dk^D`DdpBDeVUmE]MZ@Hh`@","coordinates":"!BbOpH?Pa|BOuH_Oy?BOvH?VCj_g|livAe"},"jcampURL":"./jcamp/156962.jdx","meta":{"mw":193.22558,"mf":"C9H7NO2S","em":193.019749,"unsaturation":null,"rn":"4430-47-1","mfcd":"MFCD00041217","ndLow":1.615}},{"smiles":"C1(=CC=C(C=C1)C=O)(C#N)","solvent":"CDCl3","nucleus":"1H","names":["4-formylbenzonitrile"],"ocl":{"idCode":"deVH@IAIYWVy`@l@@","coordinates":"!BbGsp_Wy?b@IH?Xa}B@Kp?_C}"},"jcampURL":"./jcamp/156968.jdx","meta":{"mw":131.1337,"mf":"C8H5NO","em":131.037114,"unsaturation":7}},{"smiles":"C1(=C(C=C(OC)C(=C1)OC)N)(C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["2-amino-4,5-dimethoxybenzoic","acid"],"ocl":{"idCode":"dg^B@FAEuInYuTYZB@j`@@","coordinates":"!BUQ~T~{?ieY?K~IPGO~d?FRmxJwa?FZj`eY|"},"jcampURL":"./jcamp/156974.jdx","meta":{"mw":197.18934,"mf":"C9H11NO4","em":197.068809,"unsaturation":5}},{"smiles":"C(C=1(C=CC(=CC=1)Cl))(=S)N","solvent":"DMSO","nucleus":"1H","names":["4-chlorobenzene-1-carbothioamide"],"ocl":{"idCode":"deV@PIBHDHRYWZf`@f@@","coordinates":"!BmpIW__y@mpIW?Ox@UpK~PK^}"},"jcampURL":"./jcamp/156980.jdx","meta":{"mw":171.65064,"mf":"C7H6NClS","em":170.990946,"unsaturation":null}},{"smiles":"O1(C(=C(C(C)=N1)C)N)","solvent":"DMSO","nucleus":"1H","names":["3,4-dimethylisoxazol-5-amine","3,4-Dimethylisoxazol-5-amin"],"ocl":{"idCode":"daEH@HHDiY|jfZ`@","coordinates":"!BrHsWcAT@oqUj@HsHl|`"},"jcampURL":"./jcamp/156986.jdx","meta":{"mw":112.13152,"mf":"C5H8N2O","em":112.063663,"unsaturation":3,"rn":"19947-75-2","mfcd":"MFCD00046081","mpLow":"119","mpHigh":"120"}},{"smiles":"C=1(C=CC([N+](=O)[O-])=CC=1)(CC(O)=O)","solvent":"DMSO","nucleus":"1H","names":["2-(4-nitrophenyl)acetic","acid"],"ocl":{"idCode":"dknBAHAMNISdfyWVxV`@i`@@","coordinates":"!B?`BH@k\\Bmww~@K\\BmpK~@K\\Bmww~_{\\B"},"jcampURL":"./jcamp/156992.jdx","meta":{"mw":181.14658,"mf":"C8H7NO4","em":181.037509,"unsaturation":6}},{"smiles":"C(C(=O)O)(NC(OCC3(C1(=C(C=CC=C1)C2(=C3(C=CC=C2)))))=O)C(C)C","solvent":"DMSO","nucleus":"1H","names":["(S)-N-[(9H-fluoren-9-ylmethoxy)carbonyl]valine"],"ocl":{"idCode":"fi{`P@L@QhvQQIJJJJJJMIK^bWkQmUUST@@@PPh`@","coordinates":"!BbGw~_x`Bm?w~@Oy?mpJH@eaSyuO~@K_}?`BH?VT_pBXZGu|fUKmTnrn{Jso@im~f"},"jcampURL":"./jcamp/156998.jdx","meta":{"mw":339.38974,"mf":"C20H21NO4","em":339.147059,"unsaturation":11}},{"smiles":"N1(N=C(N)CC1=O)(C2(=CC=CC=C2))","solvent":"DMSO","nucleus":"1H","names":["3-amino-1-phenyl-4,5-dihydro-1H-pyrazol-5-one"],"ocl":{"idCode":"dk_H@DJPRYge\\ftvj``D@@","coordinates":"!B@mhBI_yl?MhADp@A?\\TBI_qZ?aO~DpHe"},"jcampURL":"./jcamp/157005.jdx","meta":{"mw":175.19046,"mf":"C9H9N3O","em":175.074562,"unsaturation":7}},{"smiles":"N1(C(CCC1C)C)","solvent":"CDCl3","nucleus":"1H","names":["2,5-dimethylpyrrolidine"],"ocl":{"idCode":"gOx@@eLvmUT@@","coordinates":"!BrHsWcAT@`AUj@K|U"},"jcampURL":"./jcamp/157012.jdx","meta":{"mw":99.17622,"mf":"C6H13N","em":99.104799,"unsaturation":1}},{"smiles":"S1(C(C=O)=CC=C1C)","solvent":"CDCl3","nucleus":"1H","names":["5-methyl-2-thiophenecarbaldehyde"],"ocl":{"idCode":"daDH`N@HRf[rjYf@@","coordinates":"!BuxsHcFh@oqTU@H@UQvP"},"jcampURL":"./jcamp/157018.jdx","ranges":[{"from":2.4792124999999996,"to":2.5807875,"integration":3,"signals":[{"delta":2.53,"nbAtoms":3,"multiplicity":"d","atoms":[11,12,13],"diaIDs":["didHPABYpHRVUzZijT@_iB@bUP","didHPDBYHHR[eVzZZd@_iB@bUP"],"js":[{"coupling":0.63,"multiplicity":"d"}]}]},{"from":6.8026875,"to":6.9173125,"integration":1,"signals":[{"delta":6.86,"nbAtoms":1,"multiplicity":"dq","atoms":[10],"diaIDs":["didHPABYpHRVUzZijT@_iB@bUP"],"js":[{"coupling":3.48,"multiplicity":"d"},{"coupling":0.79,"multiplicity":"q"}]}]},{"from":7.5152625,"to":7.6247375,"integration":1,"signals":[{"delta":7.57,"nbAtoms":1,"multiplicity":"d","atoms":[8],"diaIDs":["didHPNBYHHRYgRZZeh@_iB@bUP"],"js":[{"coupling":3.79,"multiplicity":"d"}]}]},{"from":9.709999999999999,"to":9.81,"integration":1,"signals":[{"delta":9.76,"nbAtoms":1,"multiplicity":"s","atoms":[9],"diaIDs":["didHPABYHHrJJHhffif@GzP`HeT"]}]}],"meta":{"mw":126.17864,"mf":"C6H6OS","em":126.013935,"unsaturation":null}},{"smiles":"S2(C(=C(C(OCC)=O)C1(=C2(CCCCC1)))N)","solvent":"CDCl3","nucleus":"1H","names":["ethyl","2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate"],"ocl":{"idCode":"f`q`b@LJt@HrQQSIJIXdhZuRuSUU@@@","coordinates":"!BizrXkN}eFfAeXABudy`\\jHc|LcB?LP@n]hBSfK|q"},"jcampURL":"./jcamp/157024.jdx","meta":{"mw":239.33798,"mf":"C12H17NO2S","em":239.097999,"unsaturation":null}},{"smiles":"OC(C(O)=O)=O.N1(C=C(C2(=C1C=CC=C2))CN)","solvent":"DMSO","nucleus":"1H","names":["1H-indol-3-ylmethylamine","oxalate","0.5","hydrate"],"ocl":{"idCode":"fhqPP@FA@`eLbf`LTRRVejwffhDHh@@","coordinates":"!B?k}p_P}}?c~O@inMzBsgKNV`PEgjhISxe@QSFHBY_sD"},"jcampURL":"./jcamp/157030.jdx","meta":{"mw":236.22628,"mf":"C11H12N2O4","em":236.079708,"unsaturation":7}},{"smiles":"N=1(C(=CC(=NC=1)OC)N)","solvent":"DMSO","nucleus":"1H","names":["6-methoxy-4-pyrimidinamine"],"ocl":{"idCode":"digH@LxPRfuVz`@`@@","coordinates":"!B_k}H@ha}Mww~_?y?mwvw_P"},"jcampURL":"./jcamp/157036.jdx","ranges":[{"from":3.72,"to":3.82,"integration":3,"signals":[{"delta":3.77,"nbAtoms":3,"multiplicity":"s","atoms":[9,10,11],"diaIDs":["deWH`J[bBYRYfUi``h@A~dHBIU@","deWH`DpVBYRYVVn`BJ@A~dHBIU@","deWH`HsaBYRVU]nh@J@A~dHBIU@"]}]},{"from":5.65,"to":5.75,"integration":1,"signals":[{"delta":5.7,"nbAtoms":1,"multiplicity":"s","atoms":[12],"diaIDs":["deWH`HsaBYRVU]nh@J@A~dHBIU@"]}]},{"from":6.59,"to":6.6899999999999995,"integration":2,"signals":[{"delta":6.64,"nbAtoms":2,"multiplicity":"s","atoms":[14,15],"diaIDs":["deWH`BFTBYRUeWaj@B@A~dHBIU@"]}]},{"from":8.049999999999999,"to":8.15,"integration":1,"signals":[{"delta":8.1,"nbAtoms":1,"multiplicity":"s","atoms":[13],"diaIDs":["deWH`BFTBYRUeWaj@B@A~dHBIU@"]}]}],"meta":{"mw":125.13058,"mf":"C5H7N3O","em":125.058912,"unsaturation":4}},{"smiles":"C1(=C(C=CC2(=C1C=C(N2)C))N)","solvent":"DMSO","nucleus":"1H","names":["2-methyl-1H-indol-5-amine"],"ocl":{"idCode":"dmM@@@WIEEDclhYhF@h@@","coordinates":"!BGqjlF@D@]{uSf@A~u{qw`h?}syp"},"jcampURL":"./jcamp/157042.jdx","ranges":[{"from":2.25,"to":2.3499999999999996,"integration":3,"signals":[{"delta":2.3,"nbAtoms":3,"multiplicity":"s","atoms":[14,15,16],"diaIDs":["dcm@`HdIeIYVw[iV`@ib@GzP`HeT","dcm@`BDIeIf]W[iVB@ja@GzP`HeT","dcm@`FtIgHhhhdTSRmHTAP@Ota@QJh"]}]},{"from":4.29,"to":4.39,"integration":2,"signals":[{"delta":4.34,"nbAtoms":2,"multiplicity":"s","atoms":[19,20],"diaIDs":["dcm@`LtIeIYUWiiVih@`@GzP`HeT"]}]},{"from":5.78,"to":5.88,"integration":1,"signals":[{"delta":5.83,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]},{"from":6.3071625000000004,"to":6.4328375,"integration":1,"signals":[{"delta":6.37,"nbAtoms":1,"multiplicity":"dd","atoms":[18],"diaIDs":["dcm@`LtIeIYUWiiVih@`@GzP`HeT"],"js":[{"coupling":8.37,"multiplicity":"d"},{"coupling":1.9,"multiplicity":"d"}]}]},{"from":6.5082249999999995,"to":6.611775,"integration":1,"signals":[{"delta":6.56,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":1.42,"multiplicity":"d"}]}]},{"from":6.8893375,"to":7.0106625000000005,"integration":1,"signals":[{"delta":6.95,"nbAtoms":1,"multiplicity":"d","atoms":[12],"diaIDs":["dcm@`BTIeIfUeX^fBBJa@GzP`HeT"],"js":[{"coupling":8.53,"multiplicity":"d"}]}]},{"from":10.309999999999999,"to":10.41,"integration":1,"signals":[{"delta":10.36,"nbAtoms":1,"multiplicity":"s","atoms":[11],"diaIDs":["dcm@`BdIgHhhidbprlDDSD@Ota@QJh"]}]}],"meta":{"mw":146.1924,"mf":"C9H10N2","em":146.084398,"unsaturation":6}},{"smiles":"N1(=C(C=CC(=C1)C)O)","solvent":"DMSO","nucleus":"1H","names":["5-methyl-2-pyridinol","5-Methyl-2-pyridinol"],"ocl":{"idCode":"daFH@DAIe^f`@`@@","coordinates":"!BROsHoTG@rHIH_@D@JHH"},"jcampURL":"./jcamp/157048.jdx","ranges":[{"from":1.9492125,"to":2.0507875,"integration":3,"signals":[{"delta":2,"nbAtoms":3,"multiplicity":"d","atoms":[12,13,14],"diaIDs":["difH`JDIeIYW[j@B@A~dHBIU@"],"js":[{"coupling":0.63,"multiplicity":"d"}]}]},{"from":6.20855,"to":6.331449999999999,"integration":1,"signals":[{"delta":6.27,"nbAtoms":1,"multiplicity":"d","atoms":[9],"diaIDs":["difH`JHIeIf][hHB@A~dHBIU@"],"js":[{"coupling":9.16,"multiplicity":"d"}]}]},{"from":7.09,"to":7.1899999999999995,"integration":1,"signals":[{"delta":7.14,"nbAtoms":1,"multiplicity":"m","atoms":[10],"diaIDs":["difH`L`IeIYW[j@B@A~dHBIU@"]}]},{"from":7.2349875,"to":7.3650125,"integration":1,"signals":[{"delta":7.3,"nbAtoms":1,"multiplicity":"dd","atoms":[11],"diaIDs":["difH`NDIeIfW[hBB@A~dHBIU@"],"js":[{"coupling":9.32,"multiplicity":"d"},{"coupling":2.69,"multiplicity":"d"}]}]},{"from":11.299999999999999,"to":11.4,"integration":1,"signals":[{"delta":11.35,"nbAtoms":1,"multiplicity":"s","atoms":[8],"diaIDs":["difH`DxIeIefhX@h@A~dHBIU@"]}]}],"meta":{"mw":109.12758,"mf":"C6H7NO","em":109.052764,"unsaturation":4,"rn":"91914-06-6","mfcd":"MFCD03092888","mpLow":"181","mpHigh":"183"}},{"smiles":"O1(C(CO)=CC=C1C)","solvent":"CDCl3","nucleus":"1H","names":["(5-methyl-2-furyl)methanol"],"ocl":{"idCode":"daDD@@yJYoJifh@@","coordinates":"!BuxsHcFh@oqTU@H@UQvP"},"jcampURL":"./jcamp/157054.jdx","ranges":[{"from":2.23,"to":2.3299999999999996,"integration":3,"signals":[{"delta":2.28,"nbAtoms":3,"multiplicity":"s","atoms":[12,13,14],"diaIDs":["didD`LDIeIYWijfjPA~dHBIU@","didD`DHIeInU[jijXb`GzP`HeT"]}]},{"from":4.48,"to":4.58,"integration":2,"signals":[{"delta":4.53,"nbAtoms":2,"multiplicity":"s","atoms":[9,10],"diaIDs":["didD`BDIgHhhbbZZfh@_iB@bUP","didD`LDIeIYWijfjPA~dHBIU@"]}]},{"from":5.8450625,"to":5.954937500000001,"integration":1,"signals":[{"delta":5.9,"nbAtoms":1,"multiplicity":"dd","atoms":[],"diaIDs":[],"js":[{"coupling":3,"multiplicity":"d"},{"coupling":0.95,"multiplicity":"d"}]}]},{"from":6.09645,"to":6.203550000000001,"integration":1,"signals":[{"delta":6.15,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":2.84,"multiplicity":"d"}]}]}],"meta":{"mw":112.12752,"mf":"C6H8O2","em":112.05243,"unsaturation":3}},{"smiles":"B(C=1(C=C(Cl)C=CC=1))(O)O","solvent":"DMSO","nucleus":"1H","names":["3-chlorophenylboronic","acid","3-chlorophenylboronic acid","3-Chlorphenylboronsäure"],"ocl":{"idCode":"deTDPAdHcjCHhdhYSP@U@@@","coordinates":"!BM?uw?Oy?m?uw?_y?M?s~@K_}"},"jcampURL":"./jcamp/157060.jdx","meta":{"mw":156.37564,"mf":"C6H6O2BCl","em":156.014937,"unsaturation":null,"rn":"63503-60-6","mfcd":"MFCD00161354","mpLow":"185","mpHigh":"189"}},{"smiles":"B(C=1(C=C(C#N)C=CC=1))(O)O","solvent":"DMSO","nucleus":"1H","names":["3-cyanophenylboronic","acid"],"ocl":{"idCode":"dmvD`EAHhDfyV~fh@c@@","coordinates":"!B?g~w?Tc}bOs~_pc}bOuH?Oy?BOp"},"jcampURL":"./jcamp/157066.jdx","ranges":[{"from":7.4910499999999995,"to":7.62895,"integration":1,"signals":[{"delta":7.56,"nbAtoms":1,"multiplicity":"t","atoms":[15],"diaIDs":["dcNDPIWPfQhDfUezn`BKh@GzP`HeT"],"js":[{"coupling":7.58,"multiplicity":"t"}]}]},{"from":7.806375,"to":7.933625,"integration":1,"signals":[{"delta":7.87,"nbAtoms":1,"multiplicity":"dt","atoms":[],"diaIDs":[],"js":[{"coupling":7.74,"multiplicity":"d"},{"coupling":1.58,"multiplicity":"t"}]}]},{"from":8.007375,"to":8.180000000000001,"integration":2,"signals":[{"delta":8.07,"nbAtoms":1,"multiplicity":"dt","atoms":[],"diaIDs":[],"js":[{"coupling":7.58,"multiplicity":"d"},{"coupling":1.26,"multiplicity":"t"}]},{"delta":8.13,"nbAtoms":1,"multiplicity":"s","atoms":[13],"diaIDs":["dcNDPMc@fThDenUlUj`BL@GzP`HeT"]}]},{"from":8.3590125,"to":8.4609875,"integration":2,"signals":[{"delta":8.41,"nbAtoms":2,"multiplicity":"d","atoms":[11,12],"diaIDs":["dcNDPAWPf^hDfYeyi``lh@GzP`HeT","dcNDPMc@fThDenUlUj`BL@GzP`HeT"],"js":[{"coupling":0.79,"multiplicity":"d"}]}]}],"meta":{"mw":146.94064,"mf":"C7H6NO2B","em":147.049159,"unsaturation":null}},{"smiles":"B(C=1(C=C(F)C(=CC=1)F))(O)O","solvent":"DMSO","nucleus":"1H","names":["3,4-difluorophenylboronic","acid"],"ocl":{"idCode":"dmtDpITI@i@ZAIf]yn``J`@@","coordinates":"!BmpO~_s_|bOtw?W_}]?sW?G_}?`@"},"jcampURL":"./jcamp/157072.jdx","meta":{"mw":157.9107,"mf":"C6H5O2BF2","em":158.035066,"unsaturation":null}},{"smiles":"C=1(C(F)(F)F)(C(B(O)O)=CC=CC=1)","solvent":"DMSO","nucleus":"1H","names":["2-(trifluoromethyl)phenylboronic","acid"],"ocl":{"idCode":"dklDHMLIAICI@ZCHiCEDeIVj@`h@@","coordinates":"!BnIJi_~?rRHK~pJb}rHIW`dbBRKw~pC^}"},"jcampURL":"./jcamp/157078.jdx","meta":{"mw":189.92764,"mf":"C7H6O2BF3","em":190.041294,"unsaturation":null}},{"smiles":"C1(NCCN(CC1)CCO)","solvent":"CDCl3","nucleus":"1H","names":["2-(1,4-diazepan-1-yl)ethan-1-ol","2-(1,4-Diazepan-1-yl)-ethan-1-ol"],"ocl":{"idCode":"deUH@LDDeYUFZjjh@@","coordinates":"!Bdd|SyyIO|x\\@@R[_cL^p{[g_"},"jcampURL":"./jcamp/157084.jdx","ranges":[{"from":1.6099999999999999,"to":1.71,"integration":2,"signals":[{"delta":1.66,"nbAtoms":2,"multiplicity":"m","atoms":[21,22],"diaIDs":["dmuH`De`fTfYWYVjjjhb`GzP`HeT"]}]},{"from":2.52,"to":2.6199999999999997,"integration":2,"signals":[{"delta":2.57,"nbAtoms":2,"multiplicity":"m","atoms":[13,14],"diaIDs":["dmuH`DiPf\\bbRTJ[jjjjbJ@_iB@bUP"]}]},{"from":3.395775,"to":3.524225,"integration":2,"signals":[{"delta":3.46,"nbAtoms":2,"multiplicity":"t","atoms":[11,12],"diaIDs":["dmuH`DyPfTfU]Vzjjjhb`GzP`HeT","dmuH`HYPfTfUWVzjjj`A~dHBIU@"],"js":[{"coupling":5.69,"multiplicity":"t"}]}]}],"meta":{"mw":144.21704,"mf":"C7H16N2O","em":144.126263,"unsaturation":1,"rn":"53427-65-9","mfcd":"MFCD01565842","bpLow":"116","bpHigh":120,"bpPressure":1}},{"smiles":"C(C1(=NC(=C(C(O)=O)C=C1)C))(F)(F)F","solvent":"DMSO","nucleus":"1H","names":["2-methyl-6-(trifluoromethyl)nicotinic","acid","2-methyl-6-(trifluoromethyl)nicotinic acid","2-Methyl-6-(trifluormethyl)-nicotinsäure"],"ocl":{"idCode":"dg^DpJNpdDdLdLbdLRTv`sU@AS@@@","coordinates":"!BGwUV_{cmUtJW__{@MpJWPo{@U{vW@ox`u{t"},"jcampURL":"./jcamp/157090.jdx","ranges":[{"from":2.71,"to":2.8099999999999996,"integration":3,"signals":[{"delta":2.76,"nbAtoms":3,"multiplicity":"s","atoms":[16,17,18],"diaIDs":["do~DHLWPfSdKdGdLbTRbbadxZ@`fj@A~dHBIU@"]}]},{"from":7.759925,"to":7.880075000000001,"integration":1,"signals":[{"delta":7.82,"nbAtoms":1,"multiplicity":"d","atoms":[14],"diaIDs":["do~DHBmpfQdIdEdLbbbRdRl[hBBjf@A~dHBIU@"],"js":[{"coupling":8.06,"multiplicity":"d"}]}]},{"from":8.329925000000001,"to":8.450075,"integration":1,"signals":[{"delta":8.39,"nbAtoms":1,"multiplicity":"d","atoms":[15],"diaIDs":["do~DHNePfSdKdGdLbbbTTSd[hBBZj@A~dHBIU@"],"js":[{"coupling":8.06,"multiplicity":"d"}]}]},{"from":13.674675,"to":13.785325,"integration":1,"signals":[{"delta":13.73,"nbAtoms":1,"multiplicity":"ddd","atoms":[19],"diaIDs":["do~DHNc@fSdKdGdLbTtTRJdeZXBBj@A~dHBIU@"],"js":[{"coupling":1.26,"multiplicity":"d"},{"coupling":0.79,"multiplicity":"d"},{"coupling":2.21,"multiplicity":"d"}]}]}],"meta":{"mw":205.13464,"mf":"C8H6NO2F3","em":205.035063,"unsaturation":5,"rn":"261635-93-2","mfcd":"MFCD01311990","mpLow":"137","mpHigh":"142"}},{"smiles":"C1(=C(N=C(S1)C)C2(=CC=C(C=C2)N))","solvent":"CDCl3","nucleus":"1H","names":["4-(2-methyl-1,3-thiazol-4-yl)phenylamine"],"ocl":{"idCode":"dk]@`LL@cIEDUDeli]if@B`@@","coordinates":"!BoM]_nPlG`ADQ_u]C}tK^o}]CUtO^_u]C"},"jcampURL":"./jcamp/157096.jdx","ranges":[{"from":2.7,"to":2.8,"integration":3,"signals":[{"delta":2.75,"nbAtoms":3,"multiplicity":"s","atoms":[14,15,16],"diaIDs":["dg}@PNTIdpcHhheDdbtz\\DDdtP@RDADj`","dg}@PHdIdpaIYWYUntz@Beh`A~dHBIU@"]}]},{"from":6.6591375,"to":6.7808625,"integration":2,"signals":[{"delta":6.72,"nbAtoms":2,"multiplicity":"d","atoms":[19,20],"diaIDs":["dg}@PBdIdpaIf]yUntxHBeh`A~dHBIU@","dg}@PBlIg@aIY]e^ftzfh@I@A~dHBIU@"],"js":[{"coupling":8.69,"multiplicity":"d"}]}]},{"from":7.05,"to":7.1499999999999995,"integration":1,"signals":[{"delta":7.1,"nbAtoms":1,"multiplicity":"s","atoms":[13],"diaIDs":["dg}@PJlIe@aIegm\\jtzZh@I@A~dHBIU@"]}]},{"from":7.619337499999999,"to":7.7406625,"integration":2,"signals":[{"delta":7.68,"nbAtoms":2,"multiplicity":"d","atoms":[17,18],"diaIDs":["dg}@PHdIdpaIYWYUntz@Beh`A~dHBIU@","dg}@PBdIdpaIf]yUntxHBeh`A~dHBIU@"],"js":[{"coupling":8.53,"multiplicity":"d"}]}]}],"meta":{"mw":190.2694,"mf":"C10H10N2S","em":190.056468,"unsaturation":null}},{"smiles":"C1(=CC(Cl)=C(C=C1)Cl)(C(=O)CBr)","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-1-(3,4-dichlorophenyl)ethan-1-one"],"ocl":{"idCode":"dcLHpLCDfHvHrISQIPbmL@Q@@@","coordinates":"!BbOvH?Ox@bOvH?Oy?bOvH_Xc|?g~H_P"},"jcampURL":"./jcamp/157102.jdx","ranges":[{"from":4.34,"to":4.4399999999999995,"integration":2,"signals":[{"delta":4.39,"nbAtoms":2,"multiplicity":"s","atoms":[12,13],"diaIDs":["dklHHEBYJHFHODrJJJZJOi`bHZ@A~dHBIU@","dklHHNBYVHwDNHRYeeui``Xj@A~dHBIU@"]}]},{"from":7.5095375,"to":7.6304625,"integration":1,"signals":[{"delta":7.57,"nbAtoms":1,"multiplicity":"d","atoms":[16],"diaIDs":["dklHHBBYSDVHNHrJZZIJF]jX@bHb`GzP`HeT"],"js":[{"coupling":8.37,"multiplicity":"d"}]}]},{"from":7.736975,"to":7.8630249999999995,"integration":1,"signals":[{"delta":7.8,"nbAtoms":1,"multiplicity":"dd","atoms":[15],"diaIDs":["dklHHBBYSDVHNHrJZZIJF]jX@bHb`GzP`HeT"],"js":[{"coupling":2.05,"multiplicity":"d"},{"coupling":8.37,"multiplicity":"d"}]}]},{"from":8.0074375,"to":8.112562500000001,"integration":1,"signals":[{"delta":8.06,"nbAtoms":1,"multiplicity":"d","atoms":[14],"diaIDs":["dklHHEBYJHzHODrJJKQFYa``bZ@A~dHBIU@"],"js":[{"coupling":2.05,"multiplicity":"d"}]}]}],"meta":{"mw":267.9367,"mf":"C8H5OBrCl2","em":265.89008,"unsaturation":5}},{"smiles":"N1(=NC(Cl)=CC=C1N)","solvent":"DMSO","nucleus":"1H","names":["6-chloropyridazin-3-amine","6-Chlorpyridazin-3-amin"],"ocl":{"idCode":"daG@`DK`bDfUzZ@B@@","coordinates":"!Bm?rw?_x@m?rw?Ox@m?p"},"jcampURL":"./jcamp/157108.jdx","ranges":[{"from":6.58,"to":6.68,"integration":2,"signals":[{"delta":6.63,"nbAtoms":2,"multiplicity":"s","atoms":[10,11],"diaIDs":["dig@PBk`fQbDfY]n`HH@GzP`HeT","dig@PJxPfRbDfYun``H@GzP`HeT"]}]},{"from":6.77835,"to":6.90165,"integration":1,"signals":[{"delta":6.84,"nbAtoms":1,"multiplicity":"d","atoms":[9],"diaIDs":["dig@PHr`fQbDee]nh@H@GzP`HeT"],"js":[{"coupling":9.32,"multiplicity":"d"}]}]},{"from":7.29835,"to":7.4216500000000005,"integration":1,"signals":[{"delta":7.36,"nbAtoms":1,"multiplicity":"d","atoms":[8],"diaIDs":["dig@PHr`fQbDee]nh@H@GzP`HeT"],"js":[{"coupling":9.32,"multiplicity":"d"}]}]}],"meta":{"mw":129.54976,"mf":"C4H4N3Cl","em":129.009374,"unsaturation":4,"rn":"5469-69-2","mfcd":"MFCD00051506","mpLow":"210","mpHigh":"211"}},{"smiles":"C=1(C#N)(C(N)=CC=CC=1Cl)","solvent":"CDCl3","nucleus":"1H","names":["2-amino-6-chlorobenzonitrile"],"ocl":{"idCode":"deU@`NDHaIfUffBC`@@","coordinates":"!B@XAW@lc|m?w~@Oz@Mwvw@b`B"},"jcampURL":"./jcamp/157114.jdx","ranges":[{"from":6.5695375,"to":6.6904625,"integration":1,"signals":[{"delta":6.63,"nbAtoms":1,"multiplicity":"d","atoms":[14],"diaIDs":["dmu@PITIdhaIf^ua``c`@_iB@bUP"],"js":[{"coupling":8.37,"multiplicity":"d"}]}]},{"from":6.720125,"to":6.839875,"integration":1,"signals":[{"delta":6.78,"nbAtoms":1,"multiplicity":"d","atoms":[10],"diaIDs":["dmu@PHDIfXaIYe[ehHN@@_iB@bUP"],"js":[{"coupling":7.9,"multiplicity":"d"}]}]},{"from":7.1590750000000005,"to":7.300925,"integration":1,"signals":[{"delta":7.23,"nbAtoms":1,"multiplicity":"t","atoms":[11],"diaIDs":["dmu@PHDIfXaIYe[ehHN@@_iB@bUP"],"js":[{"coupling":8.37,"multiplicity":"t"}]}]}],"meta":{"mw":152.5837,"mf":"C7H5N2Cl","em":152.014125,"unsaturation":6}},{"smiles":"N(C1(=CC=C(C=C1)OC))N.Cl","solvent":"DMSO","nucleus":"1H","names":["1-(4-methoxyphenyl)hydrazine","hydrochloride"],"ocl":{"idCode":"dmUH`IV@bDF[W^F`@h@@","coordinates":"!Bxozw@h`B@PBw?]_|m?qw_S_|mwt"},"jcampURL":"./jcamp/157120.jdx","meta":{"mw":174.63034,"mf":"C7H11N2OCl","em":174.05599,"unsaturation":3}},{"smiles":"C(C1(=CC(Cl)=C(N=C1)Br))(F)(F)F","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-3-chloro-5-(trifluoromethyl)pyridine","2-Brom-3-chlor-5-(trifluormethyl)-pyridin"],"ocl":{"idCode":"dcN@hDCDjHfPVPvPrJIQERMtAAU@@@","coordinates":"!BJDIHo_{@jHIW`dcB?l@h`nBu^NKV@@"},"jcampURL":"./jcamp/157126.jdx","meta":{"mw":260.43988,"mf":"C6H2NBrClF3","em":258.901121,"unsaturation":4,"rn":"75806-84-7","mfcd":"MFCD00153072","bpLow":"88","bpHigh":90,"bpPressure":15}},{"smiles":"C1(=C(C(C(C)(C)C)=CC(=C1)C(=O)CBr)O)(C(C)(C)C)","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-1-[3,5-di(tert-butyl)-4-hydroxyphenyl]ethan-1-one","2-Brom-1-[3,5-di-(tert.-butyl)-4-hydroxyphenyl]-ethan-1-on"],"ocl":{"idCode":"fly@b@LFAbIK\\kJttJUL@EUUP@@","coordinates":"!BfMuhHo{`fMw~GvcBZMvXwYcB`V|XHfc]bJwWtX{wxZ@@WRS\\"},"jcampURL":"./jcamp/157132.jdx","ranges":[{"from":1.43,"to":1.53,"integration":18,"signals":[{"delta":1.48,"nbAtoms":18,"multiplicity":"s","atoms":[24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41],"diaIDs":["fbe@a@AQALyqLbTbabtVdTZmUTDAUSP@C}HHADj`"]}]},{"from":4.3500000000000005,"to":4.45,"integration":2,"signals":[{"delta":4.4,"nbAtoms":2,"multiplicity":"s","atoms":[19,20],"diaIDs":["fbe@a@AZAL~qLbbbbbRdr|cEPPSEUUP@C}HHADj`"]}]},{"from":5.79,"to":5.89,"integration":1,"signals":[{"delta":5.84,"nbAtoms":1,"multiplicity":"s","atoms":[23],"diaIDs":["fbe@a@BVALhqDf{eYVfiJjX@JjjbDJ@Ot``DRj@"]}]},{"from":7.83,"to":7.93,"integration":2,"signals":[{"delta":7.88,"nbAtoms":2,"multiplicity":"s","atoms":[21,22],"diaIDs":["fbe@a@HQALyqBaDaHRDRHrHPXsdj@bJjih@A~dD@bUP","fbe@a@BVALhqDf{eYVfiJjX@JjjbDJ@Ot``DRj@"]}]}],"meta":{"mw":327.26062,"mf":"C16H23O2Br","em":326.088141,"unsaturation":5,"rn":"14386-64-2","mfcd":"MFCD00173889","mpLow":"105","mpHigh":"106"}},{"smiles":"N=1(C(=CC=CC=1CC)C)","solvent":"CDCl3","nucleus":"1H","names":["2-ethyl-6-methylpyridine"],"ocl":{"idCode":"dif@@@RfYZxBH`@@","coordinates":"!BupJH@ox@Mww~@Ha}rHHw?@"},"jcampURL":"./jcamp/157138.jdx","meta":{"mw":121.18234,"mf":"C8H11N","em":121.089149,"unsaturation":4}},{"smiles":"C2(C(=O)O)(=C1(C(Br)=CC=CC1=CC=C2))","solvent":"DMSO","nucleus":"1H","names":["8-bromo-1-naphthoic","acid","8-bromo-1-naphthoic acid","8-Brom-1-naphthoesäure"],"ocl":{"idCode":"dg|D`MLLQIfV[eiVx@HA`@@","coordinates":"!BWg?W_Ra}upK~O?x??dCWo\\b}Mwth`m^B@[|"},"jcampURL":"./jcamp/157144.jdx","ranges":[{"from":7.42025,"to":7.7310625,"integration":3,"signals":[{"delta":7.49,"nbAtoms":1,"multiplicity":"t","atoms":[],"diaIDs":[],"js":[{"coupling":7.9,"multiplicity":"t"}]},{"delta":7.6,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]},{"delta":7.67,"nbAtoms":1,"multiplicity":"dd","atoms":[],"diaIDs":[],"js":[{"coupling":1.74,"multiplicity":"d"},{"coupling":7.11,"multiplicity":"d"}]}]},{"from":7.88895,"to":8.1622375,"integration":3,"signals":[{"delta":7.95,"nbAtoms":1,"multiplicity":"dd","atoms":[],"diaIDs":[],"js":[{"coupling":1.26,"multiplicity":"d"},{"coupling":7.58,"multiplicity":"d"}]},{"delta":8.07,"nbAtoms":1,"multiplicity":"dd","atoms":[],"diaIDs":[],"js":[{"coupling":9.16,"multiplicity":"d"},{"coupling":1.26,"multiplicity":"d"}]},{"delta":8.1,"nbAtoms":1,"multiplicity":"dd","atoms":[],"diaIDs":[],"js":[{"coupling":1.58,"multiplicity":"d"},{"coupling":8.21,"multiplicity":"d"}]}]},{"from":13.2692125,"to":13.3707875,"integration":1,"signals":[{"delta":13.32,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":0.63,"multiplicity":"d"}]}]}],"meta":{"mw":251.07858,"mf":"C11H7O2Br","em":249.962941,"unsaturation":8,"rn":"1729-99-3","mfcd":"MFCD00029357","mpLow":"169","mpHigh":"171"}},{"smiles":"C=2(C1(=C(OCCCO1)C=CC=2))(C(=O)Cl)","solvent":"CDCl3","nucleus":"1H","names":["3,4-dihydro-2H-1,5-benzodioxepine-6-carbonyl","chloride"],"ocl":{"idCode":"dg|L`DYPbDfye[Qt{fBBbb@@","coordinates":"!BrOvHphF?RHNwo]aLP[}A_rBy^@nwoUKOHJX"},"jcampURL":"./jcamp/157150.jdx","ranges":[{"from":2.21,"to":2.3099999999999996,"integration":2,"signals":[{"delta":2.26,"nbAtoms":2,"multiplicity":"m","atoms":[19,20],"diaIDs":["foAAa@FJLBYuDILkJlmNV]@DUSQ@@RB@QJh","foAAa@DB\\BYmDILkJ}sAJMUPPQLPaPA~dD@bUP"]}]},{"from":4.205774999999999,"to":4.404225,"integration":2,"signals":[{"delta":4.27,"nbAtoms":1,"multiplicity":"t","atoms":[],"diaIDs":[],"js":[{"coupling":5.69,"multiplicity":"t"}]},{"delta":4.34,"nbAtoms":1,"multiplicity":"t","atoms":[],"diaIDs":[],"js":[{"coupling":5.69,"multiplicity":"t"}]}]},{"from":6.93025,"to":7.06975,"integration":1,"signals":[{"delta":7,"nbAtoms":1,"multiplicity":"t","atoms":[15],"diaIDs":["foAAa@BT\\BYmDILjjrsNZMUUAAHPaPA~dD@bUP"],"js":[{"coupling":7.9,"multiplicity":"t"}]}]},{"from":7.14775,"to":7.27225,"integration":1,"signals":[{"delta":7.21,"nbAtoms":1,"multiplicity":"dd","atoms":[18],"diaIDs":["foAAa@DB\\BYmDILkJvsAZMUPQALPaPA~dD@bUP"],"js":[{"coupling":1.74,"multiplicity":"d"},{"coupling":8.06,"multiplicity":"d"}]}]},{"from":7.52795,"to":7.65205,"integration":1,"signals":[{"delta":7.59,"nbAtoms":1,"multiplicity":"dd","atoms":[14],"diaIDs":["foAAa@NJLBYeDYEEDhidTpUgPDQMTP@Ot``DRj@"],"js":[{"coupling":1.74,"multiplicity":"d"},{"coupling":7.9,"multiplicity":"d"}]}]}],"meta":{"mw":212.63146,"mf":"C10H9O3Cl","em":212.024022,"unsaturation":6}},{"smiles":"O1(N=C(C(S(=O)(=O)Cl)=C1(C))C=2(C=CC=CC=2))","solvent":"CDCl3","nucleus":"1H","names":["5-methyl-3-phenyl-4-isoxazolesulfonyl","chloride","5-methyl-3-phenyl-4-isoxazolesulfonyl chloride","5-Methyl-3-phenyl-4-isoxazolsulfonylchlorid"],"ocl":{"idCode":"f`qaa@NHqHDQ@HrJPqQSPi\\d{tmKT@D@@@","coordinates":"!BhOhdIIldkJ\\@?fT_za|lfIbSGvWMt@BqKA`lFHBq"},"jcampURL":"./jcamp/157156.jdx","ranges":[{"from":2.81,"to":2.9099999999999997,"integration":3,"signals":[{"delta":2.86,"nbAtoms":3,"multiplicity":"s","atoms":[16,17,18],"diaIDs":["fhiac@JXdhDrpHEDYDheMHkDeSg`uMTl@B@@RB@QJh"]}]},{"from":7.430000000000001,"to":7.53,"integration":3,"signals":[{"delta":7.48,"nbAtoms":3,"multiplicity":"m","atoms":[21,22,23],"diaIDs":["fhiac@AJ]xDshHmDILklmttXht@DuLlP@Ot``DRj@","fhiac@AJ]xDshHmDILk]mttxht@PuLlP@Ot``DRj@","fhiac@NJ]xDshHmDYEEDhlhYDrRcPPLTrq@@RB@QJh"]}]},{"from":7.68855,"to":7.81145,"integration":2,"signals":[{"delta":7.75,"nbAtoms":2,"multiplicity":"dd","atoms":[19,20],"diaIDs":["fhiac@NJ]xDshHmDYEEDhlhYDrRcPPLTrq@@RB@QJh","fhiac@AJ]xDshHmDILk]mttxht@PuLlP@Ot``DRj@"],"js":[{"coupling":1.58,"multiplicity":"d"},{"coupling":7.58,"multiplicity":"d"}]}]}],"meta":{"mw":257.69652,"mf":"C10H8NO3ClS","em":256.991341,"unsaturation":null,"rn":"857283-56-8","mfcd":"MFCD06658966","mpLow":"61","mpHigh":"62"}},{"smiles":"C=1(C=CC(=CC=1)C=2(C(=C(ON=2)C)CNC))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-[(5-methyl-3-phenylisoxazol-4-yl)methyl]amine","N-Methyl-N-[(5-methyl-3-phenylisoxazol-4-yl)-methyl]-amin"],"ocl":{"idCode":"foAQ@@HJ@eKKrjxHYuKTDDP@@","coordinates":"!BzJqgsFV`zfB_YRrXd~`@lTvP_}DlFLrXd~cMT@"},"jcampURL":"./jcamp/157161.jdx","ranges":[{"from":2.2600000000000002,"to":2.4299999999999997,"integration":2,"signals":[{"delta":2.31,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]},{"delta":2.38,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]},{"from":3.47,"to":3.57,"integration":2,"signals":[{"delta":3.52,"nbAtoms":2,"multiplicity":"s","atoms":[18,19],"diaIDs":["f`qQB@NNTBYrJJIQYPkLdkTDCDuQ@@RB@QJh","f`qQB@ANTBYRYV{[^gEZ`BFfjH@GzPPBIU@"]}]}],"meta":{"mw":202.25616,"mf":"C12H14N2O","em":202.110613,"unsaturation":7,"rn":"857283-57-9","mfcd":"MFCD07772789"}},{"smiles":"O1(N=C(C(=C1(C))C=O)C)","solvent":"CDCl3","nucleus":"1H","names":["3,5-dimethyl-4-isoxazolecarbaldehyde","3,5-Dimethyl-4-isoxazolcarboxaldehyd"],"ocl":{"idCode":"difD@NBdefZnYjZ@@","coordinates":"!B`DxlY~T_@OxXdq}eza|lF@"},"jcampURL":"./jcamp/157167.jdx","ranges":[{"from":9.879999999999999,"to":9.98,"integration":1,"signals":[{"delta":9.93,"nbAtoms":1,"multiplicity":"s","atoms":[9],"diaIDs":["deVD`LjPfTeemijZZX@_iB@bUP"]}]}],"meta":{"mw":125.12658,"mf":"C6H7NO2","em":125.047679,"unsaturation":4,"rn":"54593-26-9","mfcd":"MFCD02681977","mpLow":"35","mpHigh":"38","bpLow":"80","bpPressure":0.08}},{"smiles":"O1(N=C(C)C(=C1(C))N=C=O)","solvent":"CDCl3","nucleus":"1H","names":["3,5-dimethylisoxazol-4-yl","isocyanate","3,5-dimethylisoxazol-4-yl isocyanate","3,5-Dimethylisoxazol-4-ylisocyanat"],"ocl":{"idCode":"deUD@DDFRUfYaVZf`@","coordinates":"!BKF^@SbqgyQ|@?abSGvWjGrpX"},"jcampURL":"./jcamp/157173.jdx","meta":{"mw":138.12564,"mf":"C6H6N2O2","em":138.042928,"unsaturation":5,"rn":"131825-41-7","mfcd":"MFCD00119910","bpLow":"96","bpHigh":98,"bpPressure":15}},{"smiles":"O1(C(C)=CC(=C1(C))C(Cl)=O)","solvent":"CDCl3","nucleus":"1H","names":["2,5-dimethylfuran-3-carbonyl","chloride","2,5-dimethylfuran-3-carbonyl chloride","2,5-Dimethylfuran-3-carbonylchlorid"],"ocl":{"idCode":"deTD`DXHcHihhbpsMSP@@","coordinates":"!B`D{RtBqgyQ|@?abSGvWjGvAe"},"jcampURL":"./jcamp/157179.jdx","ranges":[{"from":2.2092124999999996,"to":2.3107875,"integration":3,"signals":[{"delta":2.26,"nbAtoms":3,"multiplicity":"d","atoms":[14,15,16],"diaIDs":["dmtDPLTIfXaIYYZnjZjT@_iB@bUP"],"js":[{"coupling":0.63,"multiplicity":"d"}]}]},{"from":2.48,"to":2.5799999999999996,"integration":3,"signals":[{"delta":2.53,"nbAtoms":3,"multiplicity":"s","atoms":[11,12,13],"diaIDs":["dmtDPLTIfXaIYUzfjZjT@_iB@bUP"]}]},{"from":6.2588124999999994,"to":6.3611875,"integration":1,"signals":[{"delta":6.31,"nbAtoms":1,"multiplicity":"d","atoms":[10],"diaIDs":["dmtDPFTIfXaIfYXfiZjX@_iB@bUP"],"js":[{"coupling":0.95,"multiplicity":"d"}]}]}],"meta":{"mw":158.58358,"mf":"C7H7O2Cl","em":158.013457,"unsaturation":4,"rn":"50990-93-7","mfcd":"MFCD00221073","bpLow":"102\r\n92","bpPressure":15,"ndLow":1.507}},{"smiles":"S(C1(=CC=2(OCCOC=2(C=C1))))(=O)(=O)Cl","solvent":"CDCl3","nucleus":"1H","names":["2,3-dihydro-1,4-benzodioxine-6-sulfonyl","chloride"],"ocl":{"idCode":"dg|BPDrSBH`HrJPqISIBiwK@DUD@@","coordinates":"!Bb@H[YD`Br@NH@oy?rOvH_\\`B?k~HoTa}?k|"},"jcampURL":"./jcamp/157185.jdx","meta":{"mw":234.65858,"mf":"C8H7O4ClS","em":233.975357,"unsaturation":null}},{"smiles":"C=1(C=C2(C(=CC=1(S(Cl)(=O)=O))OCO2))","solvent":"CDCl3","nucleus":"1H","names":["1,3-benzodioxole-5-sulfonyl","chloride"],"ocl":{"idCode":"dk\\BPDrSBH`HrJPqISHUtyX@bb@@","coordinates":"!BROrw`d`BbGuH?Oy?r@MH_^Ajog?LivBe"},"jcampURL":"./jcamp/157191.jdx","ranges":[{"from":6.12,"to":6.22,"integration":2,"signals":[{"delta":6.17,"nbAtoms":2,"multiplicity":"s","atoms":[16,17],"diaIDs":["dg|BpDp{BYTHvHRYUUzJafj`BeBHhA~dHBIU@"]}]},{"from":6.8895375,"to":7.0104625,"integration":1,"signals":[{"delta":6.95,"nbAtoms":1,"multiplicity":"d","atoms":[15],"diaIDs":["dg|BpBD{BYTHvHrJJIJJrMOCAAQRd@Ota@QJh"],"js":[{"coupling":8.37,"multiplicity":"d"}]}]},{"from":7.3674375,"to":7.4725624999999996,"integration":1,"signals":[{"delta":7.42,"nbAtoms":1,"multiplicity":"d","atoms":[13],"diaIDs":["dg|BpAgSBYHHzHrJJIRIULiwAAJUD@Ota@QJh"],"js":[{"coupling":2.05,"multiplicity":"d"}]}]},{"from":7.566975,"to":7.693025,"integration":1,"signals":[{"delta":7.63,"nbAtoms":1,"multiplicity":"dd","atoms":[14],"diaIDs":["dg|BpFe[BYHHFHRYfZU{SnBHeJH@_iB@bUP"],"js":[{"coupling":2.05,"multiplicity":"d"},{"coupling":8.37,"multiplicity":"d"}]}]}],"meta":{"mw":220.6317,"mf":"C7H5O4ClS","em":219.959707,"unsaturation":null}},{"smiles":"C1(=C(C=C2(COCOC2(=C1CN)))F).Cl","solvent":"DMSO","nucleus":"1H","names":["(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamine","hydrochloride","(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamine hydrochloride","(6-Fluor-4H-1,3-benzodioxin-8-yl)-methylamin Hydrochlorid"],"ocl":{"idCode":"dg^DPCWPbHdDEeYUV{[`@jjH@@","coordinates":"!B{nWH@ha}?hAH@d`B?`AH__z@ROrH@c\\BbOt"},"jcampURL":"./jcamp/157197.jdx","meta":{"mw":219.64234,"mf":"C9H11NO2ClF","em":219.046234,"unsaturation":4,"rn":"859833-12-8","mfcd":"MFCD07772790","mpLow":"217"}},{"smiles":"O1(C=C(C=C1)C=O)","solvent":"CDCl3","nucleus":"1H","names":["3-Furancarboxaldehyde"],"ocl":{"idCode":"gOp`ATeekYi`@","coordinates":"!B`DxlY~T_@OxXd~h_"},"jcampURL":"./jcamp/157203.jdx","ranges":[{"from":6.737825,"to":6.842175,"integration":1,"signals":[{"delta":6.79,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":1.74,"multiplicity":"d"}]}]},{"from":7.430000000000001,"to":7.53,"integration":1,"signals":[{"delta":7.48,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]},{"from":8.0290125,"to":8.1309875,"integration":1,"signals":[{"delta":8.08,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":0.79,"multiplicity":"d"}]}]},{"from":9.889999999999999,"to":9.99,"integration":1,"signals":[{"delta":9.94,"nbAtoms":1,"multiplicity":"s","atoms":[7],"diaIDs":["daDD`DxIgHheBUTuJ@Ota@QJh"]}]}],"meta":{"mw":96.08476,"mf":"C5H4O2","em":96.02113,"unsaturation":4}},{"smiles":"O1(C=C(C=C1)Br)","solvent":"CDCl3","nucleus":"1H","names":["3-bromofuran","3-Bromfuran"],"ocl":{"idCode":"gFqHBLQIeMff@@","coordinates":"!BKF_eGpC~FIOjGp"},"jcampURL":"./jcamp/157210.jdx","meta":{"mw":146.97082,"mf":"C4H3OBr","em":145.936726,"unsaturation":3,"rn":"22037-28-1","mfcd":"MFCD00005347","bpLow":"103\r\n3","bpPressure":750,"ndLow":1.496,"ndHigh":"1.498"}},{"smiles":"C1(=CC=CC3(=C1N(S(C2(=CC=CC=C2))(=O)=O)C=C3(B(O)O)))","solvent":"DMSO","nucleus":"1H","names":["1-(phenylsulfonyl)-1H-indol-3-ylboronic","acid","1-(phenylsulfonyl)-1H-indol-3-ylboronic acid","1-(Phenylsulfonyl)-1H-indol-3-ylboronsäure"],"ocl":{"idCode":"fj}`Q@LPQdh@`MAddabbbRRRvdmVcyJuP@`DEP@@@","coordinates":"!BFn?`zox@mwtXKF\\lM?q~ovU`pIdZXK]}M?wTaEPDTqc~_|@YosGRt@"},"jcampURL":"./jcamp/157216.jdx","meta":{"mw":301.12928,"mf":"C14H12NO4BS","em":301.058009,"unsaturation":null,"rn":"129271-98-3","mfcd":"MFCD02681892","mpLow":"103"}},{"smiles":"C=1(N=CC(C(=O)Cl)=NC=1)","solvent":"CDCl3","nucleus":"1H","names":["2-pyrazinecarbonyl","chloride","2-pyrazinecarbonyl chloride","2-Pyrazincarbonylchlorid"],"ocl":{"idCode":"dieH`By@bDfyWaf@@@@","coordinates":"!BR@K~`Ha}b@K~_ta}RGw~_p"},"jcampURL":"./jcamp/157222.jdx","meta":{"mw":142.54482,"mf":"C5H3N2OCl","em":141.99339,"unsaturation":5,"rn":"19847-10-0","mfcd":"MFCD00792886","mpLow":"150"}},{"smiles":"C=1(N=CC(CO)=NC=1)","solvent":"CDCl3","nucleus":"1H","names":["2-pyrazinylmethanol","2-Pyrazinylmethanol"],"ocl":{"idCode":"daEH@LXDeeVz`@@@","coordinates":"!BR@JH_X`B?g~H_Ta}?g|"},"jcampURL":"./jcamp/157228.jdx","ranges":[{"from":4.78,"to":4.88,"integration":2,"signals":[{"delta":4.83,"nbAtoms":2,"multiplicity":"s","atoms":[9,10],"diaIDs":["dieH`DhPf\\bbRaih@J@A~dHBIU@","dieH`DhPfTfV^n`BH@GzP`HeT"]}]}],"meta":{"mw":110.11564,"mf":"C5H6N2O","em":110.048013,"unsaturation":4,"rn":"6705-33-5","mfcd":"MFCD01693938","mpLow":"32","mpHigh":"34"}},{"smiles":"N1(C=NC(C(O)=O)=C1)(C)","solvent":"DMSO","nucleus":"1H","names":["1-methyl-1H-imidazole-4-carboxylic","acid"],"ocl":{"idCode":"dieD@BxDR[evyjVh@@","coordinates":"!Bs\\~?LRqg@O{eG~h_FIO~_p"},"jcampURL":"./jcamp/157234.jdx","ranges":[{"from":3.64,"to":3.7399999999999998,"integration":3,"signals":[{"delta":3.69,"nbAtoms":3,"multiplicity":"s","atoms":[12,13,14],"diaIDs":["deUD`DhYBYRVWZfjef`A~dHBIU@","deUD`JFLBYRVy_aiiZ`A~dHBIU@"]}]}],"meta":{"mw":126.11464,"mf":"C5H6N2O2","em":126.042928,"unsaturation":4}},{"smiles":"N1(C=NC(C=O)=C1)(C)","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-1H-imidazole-4-carbaldehyde","1-Methyl-1H-imidazol-4-carboxaldehyd"],"ocl":{"idCode":"daEH@LXDeezYiZ`@","coordinates":"!B`DxlYpC~yQ?jGqbS?g|"},"jcampURL":"./jcamp/157240.jdx","ranges":[{"from":3.6700000000000004,"to":3.77,"integration":3,"signals":[{"delta":3.72,"nbAtoms":3,"multiplicity":"s","atoms":[11,12,13],"diaIDs":["dieH`DhPfTeevfjef@GzP`HeT","dieH`By@fTfy]nfej@GzP`HeT"]}]},{"from":9.75,"to":9.850000000000001,"integration":1,"signals":[{"delta":9.8,"nbAtoms":1,"multiplicity":"s","atoms":[8],"diaIDs":["dieH`DXPf\\bbbeIjZiPA~dHBIU@"]}]}],"meta":{"mw":110.11564,"mf":"C5H6N2O","em":110.048013,"unsaturation":4,"rn":"17289-26-8","mfcd":"MFCD03411957","mpLow":"68","mpHigh":"69"}},{"smiles":"C1(=CC=C2(N(C(=NC2(=C1))C=O)C))","solvent":"CDCl3","nucleus":"1H","names":["1-Methyl-2-formylbenzimidazole"],"ocl":{"idCode":"dcmH@LHDeeevfWVZh@@@@","coordinates":"!BaLo`Fai`FIL@?a`l?k?TaDBYHAgTA@"},"jcampURL":"./jcamp/157246.jdx","meta":{"mw":160.17552,"mf":"C9H8N2O","em":160.063663,"unsaturation":7}},{"smiles":"Cl.O=S(C=1(C=NC=CC=1))(=O)Cl","solvent":"DMSO","nucleus":"1H","names":["pyridine-3-sulfonyl","chloride","hydrochloride","pyridine-3-sulfonyl chloride hydrochloride","Pyridin-3-sulfonylchlorid Hydrochlorid"],"ocl":{"idCode":"dmVDpNS@bHBEbLbdLRPFYX@@@@","coordinates":"!Bb@IH@c\\BrOtA_tbBRGwH_T`B]fd"},"jcampURL":"./jcamp/157252.jdx","meta":{"mw":214.0717,"mf":"C5H5NO2Cl2S","em":212.941803,"unsaturation":null,"rn":"42899-76-3","mfcd":"MFCD04035552","mpLow":"144","mpHigh":"145"}},{"smiles":"S1(C=2(N=CC=CC=2(C=C1(C(=O)O))))","solvent":"DMSO","nucleus":"1H","names":["thieno[2,3-b]pyridine-2-carboxylic","acid","thieno[2,3-b]pyridine-2-carboxylic acid","Thieno[2,3-b]pyridin-2-carbonsäure"],"ocl":{"idCode":"dcnD`LePBDifUlfGZBPX`@@","coordinates":"!BZLpWs@AYE\\A_y^k@EO`T^Ee?~qSeP@"},"jcampURL":"./jcamp/157258.jdx","ranges":[{"from":7.4742,"to":7.6058,"integration":1,"signals":[{"delta":7.54,"nbAtoms":1,"multiplicity":"dd","atoms":[16],"diaIDs":["dk^DPIc@fZBDenUUx]Nff`@@A~dHBIU@"],"js":[{"coupling":4.58,"multiplicity":"d"},{"coupling":8.06,"multiplicity":"d"}]}]},{"from":8.049999999999999,"to":8.15,"integration":1,"signals":[{"delta":8.1,"nbAtoms":1,"multiplicity":"s","atoms":[12],"diaIDs":["dk^DPEFPfRBLbbbfbQImNZ`XB@A~dHBIU@"]}]},{"from":8.3575625,"to":8.4824375,"integration":1,"signals":[{"delta":8.42,"nbAtoms":1,"multiplicity":"dd","atoms":[14],"diaIDs":["dk^DPBtpfQBDfUUviaf@BfX`A~dHBIU@"],"js":[{"coupling":8.21,"multiplicity":"d"},{"coupling":1.74,"multiplicity":"d"}]}]},{"from":8.6523,"to":8.767700000000001,"integration":1,"signals":[{"delta":8.71,"nbAtoms":1,"multiplicity":"dd","atoms":[13],"diaIDs":["dk^DPAtpf^BLbbbTUTX^f@bFX`A~dHBIU@"],"js":[{"coupling":1.58,"multiplicity":"d"},{"coupling":4.58,"multiplicity":"d"}]}]}],"meta":{"mw":179.1987,"mf":"C8H5NO2S","em":179.004099,"unsaturation":null,"rn":"59944-76-2","mfcd":"MFCD07371381","mpLow":"293","mpHigh":"294"}},{"smiles":"S1(C=2(N=CC=CC=2(C=C1(C=O))))","solvent":"CDCl3","nucleus":"1H","names":["thieno[2,3-b]pyridine-2-carbaldehyde","Thieno[2,3-b]pyridin-2-carboxaldehyd"],"ocl":{"idCode":"dmNH`Ld@aJYetjEZA`R@@","coordinates":"!BZLpWs@AYE\\CjpE?eEO`T^OlTyT@"},"jcampURL":"./jcamp/157264.jdx","ranges":[{"from":7.3342,"to":7.465800000000001,"integration":1,"signals":[{"delta":7.4,"nbAtoms":1,"multiplicity":"dd","atoms":[15],"diaIDs":["dcnHPAPId`aInUU[evZZ@@@GzP`HeT"],"js":[{"coupling":4.58,"multiplicity":"d"},{"coupling":8.06,"multiplicity":"d"}]}]},{"from":7.930000000000001,"to":8.030000000000001,"integration":1,"signals":[{"delta":7.98,"nbAtoms":1,"multiplicity":"s","atoms":[11],"diaIDs":["dcnHPATIe`aIfY]IivdJAH@GzP`HeT"]}]},{"from":8.1675625,"to":8.2924375,"integration":1,"signals":[{"delta":8.23,"nbAtoms":1,"multiplicity":"dd","atoms":[14],"diaIDs":["dcnHPDtIe`aIe[Wkaf@HjQ@GzP`HeT"],"js":[{"coupling":8.21,"multiplicity":"d"},{"coupling":1.74,"multiplicity":"d"}]}]},{"from":8.6623,"to":8.777700000000001,"integration":1,"signals":[{"delta":8.72,"nbAtoms":1,"multiplicity":"dd","atoms":[13],"diaIDs":["dcnHPBtIdPaIeU]iaf@BfR@GzP`HeT"],"js":[{"coupling":1.58,"multiplicity":"d"},{"coupling":4.58,"multiplicity":"d"}]}]},{"from":10.059999999999999,"to":10.16,"integration":1,"signals":[{"delta":10.11,"nbAtoms":1,"multiplicity":"s","atoms":[12],"diaIDs":["dcnHPAtIg`cHhheETp}LADLd@Ota@QJh"]}]}],"meta":{"mw":163.1997,"mf":"C8H5NOS","em":163.009184,"unsaturation":null,"rn":"53174-98-4","mfcd":"MFCD07772791","mpLow":"142","mpHigh":"143"}},{"smiles":"S1(C=2(N=CC=CC=2(C=C1(CO))))","solvent":"CDCl3","nucleus":"1H","names":["thieno[2,3-b]pyridin-2-ylmethanol","Thieno[2,3-b]pyridin-2-ylmethanol"],"ocl":{"idCode":"dmNH`Ld@aJYetjEZA`b@@","coordinates":"!BZLpWs@AYE\\CjpE?eEO`T^OlTyT@"},"jcampURL":"./jcamp/157270.jdx","ranges":[{"from":4.8990125,"to":5.0009875,"integration":2,"signals":[{"delta":4.95,"nbAtoms":2,"multiplicity":"d","atoms":[12,13],"diaIDs":["dcnHPAtIg`cHhheETp}LADMD@Ota@QJh","dcnHPBtIdPaIeU]iaf@Bfb@GzP`HeT"],"js":[{"coupling":0.79,"multiplicity":"d"}]}]},{"from":7.07,"to":7.17,"integration":1,"signals":[{"delta":7.12,"nbAtoms":1,"multiplicity":"s","atoms":[11],"diaIDs":["dcnHPATIe`aIfY]IivdJBH@GzP`HeT"]}]},{"from":7.2,"to":7.3,"integration":1,"signals":[{"delta":7.25,"nbAtoms":1,"multiplicity":"m","atoms":[17],"diaIDs":["dcnHPA`Id`aIVUU[evjZ@@@GzP`HeT"]}]},{"from":7.878150000000001,"to":8.001850000000001,"integration":1,"signals":[{"delta":7.94,"nbAtoms":1,"multiplicity":"dd","atoms":[15],"diaIDs":["dcnHPAPId`aInUU[evjZ@@bJ@_iB@bUP"],"js":[{"coupling":7.9,"multiplicity":"d"},{"coupling":1.58,"multiplicity":"d"}]}]},{"from":8.4121,"to":8.5279,"integration":1,"signals":[{"delta":8.47,"nbAtoms":1,"multiplicity":"dd","atoms":[14],"diaIDs":["dcnHPDtIe`aIe[Wkaf@Hja@GzP`HeT"],"js":[{"coupling":1.58,"multiplicity":"d"},{"coupling":4.74,"multiplicity":"d"}]}]}],"meta":{"mw":165.21558,"mf":"C8H7NOS","em":165.024834,"unsaturation":null,"rn":"131337-81-0","mfcd":"MFCD07772792","mpLow":"47","mpHigh":"49"}},{"smiles":"S1(C(C)=NC(C(O)=O)=C1)","solvent":"DMSO","nucleus":"1H","names":["2-methyl-1,3-thiazole-4-carboxylic","acid","2-methyl-1,3-thiazole-4-carboxylic acid","2-Methyl-1,3-thiazol-4-carbonsäure"],"ocl":{"idCode":"difD`LxPBLdTQTrjYf`@","coordinates":"!BzBsgKNV`XNWjhELXteA?LP"},"jcampURL":"./jcamp/157276.jdx","ranges":[{"from":2.64,"to":2.7399999999999998,"integration":3,"signals":[{"delta":2.69,"nbAtoms":3,"multiplicity":"s","atoms":[10,11,12],"diaIDs":["deVDPBFPf\\BDeevijfid@_iB@bUP"]}]},{"from":8.25,"to":8.350000000000001,"integration":1,"signals":[{"delta":8.3,"nbAtoms":1,"multiplicity":"s","atoms":[9],"diaIDs":["deVDPJFPfTBDfV^JjZid@_iB@bUP"]}]},{"from":12.879999999999999,"to":12.98,"integration":1,"signals":[{"delta":12.93,"nbAtoms":1,"multiplicity":"s","atoms":[13],"diaIDs":["deVDPJc@fQBDenUxZZVh@_iB@bUP"]}]}],"meta":{"mw":143.1657,"mf":"C5H5NO2S","em":143.004099,"unsaturation":null,"rn":"35272-15-2","mfcd":"MFCD03407332","mpLow":"148","mpHigh":"149"}},{"smiles":"C=1(C=2(SC=NC=2(C=CC=1(C(=O)O))))","solvent":"DMSO","nucleus":"1H","names":["1,3-benzothiazole-6-carboxylic","acid"],"ocl":{"idCode":"dcnD`JWPBDie]{JxZA@f`@@","coordinates":"!B{qhlfOx@m?vSFK_|m?rw_[]}?g~w?@"},"jcampURL":"./jcamp/157282.jdx","ranges":[{"from":8.0373625,"to":8.2406625,"integration":2,"signals":[{"delta":8.1,"nbAtoms":1,"multiplicity":"dd","atoms":[15],"diaIDs":["dk^DPLtpfTBDfUU^Jaff`BX@A~dHBIU@"],"js":[{"coupling":8.53,"multiplicity":"d"},{"coupling":1.58,"multiplicity":"d"}]},{"delta":8.18,"nbAtoms":1,"multiplicity":"d","atoms":[14],"diaIDs":["dk^DPBtpfQBLbbbRblZ^FBAbX`A~dHBIU@"],"js":[{"coupling":8.53,"multiplicity":"d"}]}]},{"from":8.778225,"to":8.881775,"integration":1,"signals":[{"delta":8.83,"nbAtoms":1,"multiplicity":"d","atoms":[13],"diaIDs":["dk^DPExPf]BLbbbTRJZ]NBAbd`A~dHBIU@"],"js":[{"coupling":1.42,"multiplicity":"d"}]}]},{"from":9.54,"to":9.64,"integration":1,"signals":[{"delta":9.59,"nbAtoms":1,"multiplicity":"s","atoms":[12],"diaIDs":["dk^DPCFPfVBDfYfUy]NBHXhPA~dHBIU@"]}]},{"from":13.139999999999999,"to":13.24,"integration":1,"signals":[{"delta":13.19,"nbAtoms":1,"multiplicity":"s","atoms":[16],"diaIDs":["dk^DPCc@fYBDenUmE]Nf@HhPA~dHBIU@"]}]}],"meta":{"mw":179.1987,"mf":"C8H5NO2S","em":179.004099,"unsaturation":null}},{"smiles":"C=1(C=2(SC=NC=2(C=CC=1(Br))))","solvent":"CDCl3","nucleus":"1H","names":["6-bromo-1,3-benzothiazole","6-Brom-1,3-benzothiazol"],"ocl":{"idCode":"dev@PICDXHRYVvnFX@ba@@","coordinates":"!BR@JH__x@R@IH@nAe?hBlfN@Z"},"jcampURL":"./jcamp/157288.jdx","ranges":[{"from":7.5473625,"to":7.6726375,"integration":1,"signals":[{"delta":7.61,"nbAtoms":1,"multiplicity":"dd","atoms":[11],"diaIDs":["dmN@pABYKDdHRYgU[iVB@iH@_iB@bUP"],"js":[{"coupling":8.69,"multiplicity":"d"},{"coupling":1.42,"multiplicity":"d"}]}]},{"from":7.919137500000001,"to":8.132375,"integration":2,"signals":[{"delta":7.98,"nbAtoms":1,"multiplicity":"d","atoms":[12],"diaIDs":["dmN@pBBYDHWDRYeYZ^FBAbH@_iB@bUP"],"js":[{"coupling":8.69,"multiplicity":"d"}]},{"delta":8.08,"nbAtoms":1,"multiplicity":"d","atoms":[10],"diaIDs":["dmN@pEBYKDXHRYfuxYVBHJD@_iB@bUP"],"js":[{"coupling":1.9,"multiplicity":"d"}]}]},{"from":8.91,"to":9.010000000000002,"integration":1,"signals":[{"delta":8.96,"nbAtoms":1,"multiplicity":"s","atoms":[13],"diaIDs":["dmN@pLBYPHWDRYUUJaff`B@@_iB@bUP"]}]}],"meta":{"mw":214.08576,"mf":"C7H4NBrS","em":212.92478,"unsaturation":null,"rn":"53218-26-1","mfcd":"MFCD04115372","mpLow":"52","mpHigh":"54"}},{"smiles":"C1(=CC=C2(SC(=NC2(=C1))C(=O)Cl))","solvent":"CDCl3","nucleus":"1H","names":["1,3-benzothiazole-2-carbonyl","chloride"],"ocl":{"idCode":"dcnHPJPH``aInUU[evZZ@@@@","coordinates":"!BQBmYW~BZfMOjxAbl@@D`VYQDUDP`VP"},"jcampURL":"./jcamp/157294.jdx","meta":{"mw":197.64476,"mf":"C8H4NOClS","em":196.970211,"unsaturation":null}},{"smiles":"C1(=CC=C2(SC(=NC2(=C1))Br))","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-1,3-benzothiazole"],"ocl":{"idCode":"dev@PLCDPHRYUTjFZZ@@@@","coordinates":"!BDJkhDuj`VDp@OlCiM@Pt~LCi"},"jcampURL":"./jcamp/157300.jdx","meta":{"mw":214.08576,"mf":"C7H4NBrS","em":212.92478,"unsaturation":null}},{"smiles":"C12(=CC=CC=C2(N(N=C1(C(O)=O))C))","solvent":"DMSO","nucleus":"1H","names":["1-methyl-1H-indazole-3-carboxylic","acid"],"ocl":{"idCode":"dk]D@BXDR[ee]ntvf``H@@","coordinates":"!BKT~?tZsgE^|@@YcSVa~TqHE?hKd`NQQD"},"jcampURL":"./jcamp/157306.jdx","meta":{"mw":176.17452,"mf":"C9H8N2O2","em":176.058578,"unsaturation":7}},{"smiles":"C(C=1(C=CC(C(=S)N)=CC=1))(F)(F)F","solvent":"DMSO","nucleus":"1H","names":["4-(trifluoromethyl)benzene-1-carbothioamide","4-(Trifluormethyl)-thiobenzamid","4-(Trifluoromethyl)benzene-1-carbothioamide","4-(Trifluormethyl)-benzol-1-carbothioamid"],"ocl":{"idCode":"dkn@HD@HVPvPNPR[e]kaZ@Bj@@","coordinates":"!B_lAW`lbB?lAHoTbBjHJhoTbBhGVxDeX@"},"jcampURL":"./jcamp/157312.jdx","meta":{"mw":205.20264,"mf":"C8H6NF3S","em":205.017303,"unsaturation":null,"rn":"72505-21-6","mfcd":"MFCD00051806","mpLow":"136","mpHigh":"137"}},{"smiles":"N=1(C(=CC(=CC=1OC)C(O)=O)Cl)","solvent":"DMSO","nucleus":"1H","names":["2-chloro-6-methoxyisonicotinic","acid","2-chloro-6-methoxyisonicotinic acid","2-Chlor-6-methoxyisonicotinsäure"],"ocl":{"idCode":"dcNL`DY]BHRYVWjz@Hi`@@","coordinates":"!Bb@JH?_x@R@JH?Hc}?`C~@H`BB@Hw_@"},"jcampURL":"./jcamp/157319.jdx","meta":{"mw":187.58164,"mf":"C7H6NO3Cl","em":187.003621,"unsaturation":5,"rn":"15855-06-8","mfcd":"MFCD00173928","mpLow":"214","mpHigh":"216"}},{"smiles":"C=1(C(O)=O)(C=C(Cl)N=C(C=1)C)","solvent":"DMSO","nucleus":"1H","names":["2-chloro-6-methylisonicotinic","acid","2-chloro-6-methylisonicotinic acid","2-Chlor-6-methylisonicotinsäure"],"ocl":{"idCode":"dmvD`DePbLbbRbLih@JX@@","coordinates":"!Bb@JH__x@r@JH?Ox@bGu~`H`Bm?p"},"jcampURL":"./jcamp/157325.jdx","meta":{"mw":171.58264,"mf":"C7H6NO2Cl","em":171.008706,"unsaturation":5,"rn":"25462-85-5","mfcd":"MFCD00052830","mpLow":"193"}},{"smiles":"C1(=C(C(F)(F)F)C=C(N=C1Cl)Cl)(C#N)","solvent":"CDCl3","nucleus":"1H","names":["2,6-dichloro-4-(trifluoromethyl)nicotinonitrile","2,6-Dichlor-4-(trifluormethyl)-nicotinonitril"],"ocl":{"idCode":"dg]@hDdHchcY@yByCHheEDkHppDQuP@@","coordinates":"!BR@IH__x@b@Hw?D`BbGw~@K\\B@XAgMIaT?c@"},"jcampURL":"./jcamp/157331.jdx","meta":{"mw":240.99894,"mf":"C7HN2Cl2F3","em":239.946886,"unsaturation":6,"rn":"13600-42-5","mfcd":"MFCD00084977","mpLow":"38","mpHigh":"40"}},{"smiles":"C(C=1(C=NC(=CC=1)N))(F)(F)F","solvent":"CDCl3","nucleus":"1H","names":["5-(trifluoromethyl)pyridin-2-amine"],"ocl":{"idCode":"dmu@pNTIAICICHiCDeafj@B@@","coordinates":"!BrW?`mWcbUsw~Wu]BUsvWOY]Best"},"jcampURL":"./jcamp/157337.jdx","ranges":[{"from":5.34,"to":5.4399999999999995,"integration":2,"signals":[{"delta":5.39,"nbAtoms":2,"multiplicity":"s","atoms":[14,15],"diaIDs":["dcM@HHpIfYAYCYAIYWZ[j@Bj@A~dHBIU@"]}]},{"from":6.3991375,"to":6.5208625,"integration":1,"signals":[{"delta":6.46,"nbAtoms":1,"multiplicity":"d","atoms":[13],"diaIDs":["dcM@HBhIfYAYCYAIfWz[hBBj@A~dHBIU@"],"js":[{"coupling":8.69,"multiplicity":"d"}]}]},{"from":7.486375,"to":7.613625,"integration":1,"signals":[{"delta":7.55,"nbAtoms":1,"multiplicity":"dd","atoms":[12],"diaIDs":["dcM@HNtIdYBYAYAIfUi[hBBj@A~dHBIU@"],"js":[{"coupling":2.21,"multiplicity":"d"},{"coupling":8.69,"multiplicity":"d"}]}]},{"from":8.219999999999999,"to":8.32,"integration":1,"signals":[{"delta":8.27,"nbAtoms":1,"multiplicity":"m","atoms":[11],"diaIDs":["dcM@HDxIfYAYCYAIefzhX@hj@A~dHBIU@"]}]}],"meta":{"mw":162.1137,"mf":"C6H5N2F3","em":162.040482,"unsaturation":4}},{"smiles":"Cl.C2(CC1(C(C(C2(C1)(C))N)(C)C))","solvent":"DMSO","nucleus":"1H","names":["1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine","hydrochloride"],"ocl":{"idCode":"dcN@`HBHPVZZzD]jjjj@@","coordinates":"!BOdeH?X`B?g?yWta}]hBH_[_}og?~_p"},"jcampURL":"./jcamp/157343.jdx","meta":{"mw":189.7288,"mf":"C10H20NCl","em":189.128426,"unsaturation":1}},{"smiles":"C1(CC1CBr)","solvent":"CDCl3","nucleus":"1H","names":["1-(bromomethyl)cyclopropane","1-(Brommethyl)-cyclopropan","Cyclopropylmethyl bromide","Cyclopropylmethylbromid"],"ocl":{"idCode":"gKPHAbIKXuT@@","coordinates":"!BRGuH@`C~?D`"},"jcampURL":"./jcamp/157349.jdx","ranges":[{"from":0.06,"to":0.16,"integration":1,"signals":[{"delta":0.11,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":0.46,"to":0.56,"integration":1,"signals":[{"delta":0.51,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":0.99,"to":1.09,"integration":1,"signals":[{"delta":1.04,"nbAtoms":1,"multiplicity":"m","atoms":[7],"diaIDs":["gFpDALwDRYujjeJEPGzQ@bUP"]}]},{"from":3.020325,"to":3.139675,"integration":2,"signals":[{"delta":3.08,"nbAtoms":2,"multiplicity":"d","atoms":[5,6],"diaIDs":["gFpDALwDRYujjeJEPGzQ@bUP","gFpDALwDRYujjeJDPGzQ@bUP"],"js":[{"coupling":7.74,"multiplicity":"d"}]}]}],"meta":{"mw":135.00358,"mf":"C4H7Br","em":133.973111,"unsaturation":1,"rn":"7051-34-5","mfcd":"MFCD00001306","bpLow":"101\r\n41","bpHigh":108,"bpPressure":760,"ndLow":1.475,"ndHigh":"1.479"}},{"smiles":"C=2(C=1(C(=CC=CC=1)C=CC=2))(CC(=O)Cl)","solvent":"CDCl3","nucleus":"13C","names":["2-(1-naphthyl)ethanoyl","chloride","2-(1-naphthyl)ethanoyl chloride","2-(1-Naphthyl)-ethanoylchlorid"],"ocl":{"idCode":"dg|H`DBHrJYQQJHriwM@@@@@@","coordinates":"!BR@HA@Hb}_g~H_S_}?g}H@oz?MwuH_Xa}b@H"},"jcampURL":"./jcamp/157356.jdx","meta":{"mw":204.65546,"mf":"C12H9OCl","em":204.034192,"unsaturation":8,"rn":"5121-00-6","mfcd":"MFCD00175852","bpLow":"130","bpHigh":142,"bpPressure":0.6}},{"smiles":"C(=S)=NCC1(CC1)","solvent":"CDCl3","nucleus":"1H","names":["cyclopropylmethyl","isothiocyanate","cyclopropylmethyl isothiocyanate","Cyclopropylmethylisothiocyanat"],"ocl":{"idCode":"gOxHD@aIUjujh@","coordinates":"!BROuH@d`CR@K|b@C~"},"jcampURL":"./jcamp/157362.jdx","meta":{"mw":113.18358,"mf":"C5H7NS","em":113.029919,"unsaturation":null,"rn":"6068-90-2","mfcd":"MFCD00052446","bpLow":"98\r\n59","bpHigh":100,"bpPressure":40}},{"smiles":"SCCN.Cl","solvent":"DMSO","nucleus":"1H","names":["2-aminoethane-1-thiol","hydrochloride"],"ocl":{"idCode":"gKhDBHbABBmP@","coordinates":"!BZ^d@ThbK@IH"},"jcampURL":"./jcamp/157368.jdx","meta":{"mw":113.61152,"mf":"C2H8NClS","em":113.006596,"unsaturation":null}},{"smiles":"N1(=C(NC2(=C1C=C(C=C2)C))S)","solvent":"DMSO","nucleus":"1H","names":["5-methyl-1H-benzo[d]imidazole-2-thiol"],"ocl":{"idCode":"dmM@`Dp@aIeUTjFYj@H@@","coordinates":"!B?Uk~[Gte_?{}VguZ?RW}qWuZ_Uh"},"jcampURL":"./jcamp/157376.jdx","meta":{"mw":164.23152,"mf":"C8H8N2S","em":164.040818,"unsaturation":null}},{"smiles":"C(OC=1(C=CC(N=C=O)=CC=1))(F)(F)F","solvent":"CDCl3","nucleus":"1H","names":["4-(trifluoromethoxy)phenyl","isocyanate","4-(trifluoromethoxy)phenyl isocyanate","4-(Trifluormethoxy)-phenylisocyanat"],"ocl":{"idCode":"dg^DpMJpdDdLdLbdJbRrTkUP@R`@@","coordinates":"!BA~wV@N@uUsvWPox`UsuW`i]Be{uW`a\\}exH"},"jcampURL":"./jcamp/157383.jdx","meta":{"mw":203.11876,"mf":"C8H4NO2F3","em":203.019413,"unsaturation":6,"rn":"35037-73-1","mfcd":"MFCD00035702","bpLow":"78\r\n69","bpPressure":22,"ndLow":1.457,"ndHigh":"1.46"}},{"smiles":"S1(C=CC(N)=C1(C(=O)OC))","solvent":"CDCl3","nucleus":"1H","names":["methyl","3-aminothiophene-2-carboxylate"],"ocl":{"idCode":"deVD`FxPBLdTRTnUSLu@@","coordinates":"!BE|qhsNk@W~WepMMhVW|GEE?e"},"jcampURL":"./jcamp/157389.jdx","meta":{"mw":157.19258,"mf":"C6H7NO2S","em":157.019749,"unsaturation":null}},{"smiles":"S1(C(=C(N)C(C)=C1)C(=O)OC)","solvent":"CDCl3","nucleus":"1H","names":["methyl","3-amino-4-methylthiophene-2-carboxylate","methyl 3-amino-4-methylthiophene-2-carboxylate","3-Amino-4-methylthiophen-2-carbonsäuremethylester","3-Amino-4-methylthiophenecarboxylic acid methyl ester"],"ocl":{"idCode":"dmvD`FxPBLdTRTQrjYfj@@","coordinates":"!BE|qhsNk@W~WepMMhVW|GELqhW~T"},"jcampURL":"./jcamp/157395.jdx","meta":{"mw":171.21946,"mf":"C7H9NO2S","em":171.035399,"unsaturation":null,"rn":"85006-31-1","mfcd":"MFCD00051822","mpLow":"85","mpHigh":"88","bpLow":"100"}},{"smiles":"C(#C)C(=O)OCC","solvent":"CDCl3","nucleus":"1H","names":["Ethyl","acetylenecarboxylate"],"ocl":{"idCode":"gNp`@dfUZn@@","coordinates":"!B?g?w?Xc}M?pH?W_}"},"jcampURL":"./jcamp/157401.jdx","ranges":[{"from":1.221825,"to":1.3581750000000001,"integration":3,"signals":[{"delta":1.29,"nbAtoms":3,"multiplicity":"t","atoms":[10,11,12],"diaIDs":["daxD`LhIeIUnj[@GzP`HeT"],"js":[{"coupling":7.27,"multiplicity":"t"}]}]},{"from":2.83,"to":2.9299999999999997,"integration":1,"signals":[{"delta":2.88,"nbAtoms":1,"multiplicity":"s","atoms":[9],"diaIDs":["daxD`DhIeIgnj[bJ@_iB@bUP"]}]},{"from":4.1533375,"to":4.306662500000001,"integration":2,"signals":[{"delta":4.23,"nbAtoms":2,"multiplicity":"q","atoms":[7,8],"diaIDs":["daxD`BhIeIVvyj@GzP`HeT","daxD`DhIeIgnj[bJ@_iB@bUP"],"js":[{"coupling":7.11,"multiplicity":"q"}]}]}],"meta":{"mw":98.10064,"mf":"C5H6O2","em":98.03678,"unsaturation":3}},{"smiles":"C1(C(=O)C)(=CC(F)=CC=C1)","solvent":"CDCl3","nucleus":"1H","names":["1-(3-Fluorophenyl)ethanone"],"ocl":{"idCode":"deTH`ABPRYVzn`BF@@","coordinates":"!Bm?vw?Oy?M?vw_S\\B?g|A@K]}"},"jcampURL":"./jcamp/157408.jdx","ranges":[{"from":2.54,"to":2.6399999999999997,"integration":3,"signals":[{"delta":2.59,"nbAtoms":3,"multiplicity":"m","atoms":[14,15,16],"diaIDs":["dmtHPLBYfPRVyVEZX@`@GzP`HeT","dmtHPIBYJPRYgv[hHBX@GzP`HeT"]}]},{"from":7.21,"to":7.31,"integration":1,"signals":[{"delta":7.26,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":7.4,"to":7.5,"integration":1,"signals":[{"delta":7.45,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":7.58,"to":7.68,"integration":1,"signals":[{"delta":7.63,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":7.69,"to":7.79,"integration":1,"signals":[{"delta":7.74,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]}],"meta":{"mw":138.14058,"mf":"C8H7OF","em":138.048093,"unsaturation":5}},{"smiles":"C1(=O)(CCOCC1)","solvent":"CDCl3","nucleus":"1H","names":["tetrahydro-4H-pyran-4-one","Tetrahydro-2H-pyran-4-on","4-Oxo-tetrahydropyran","Tetrahydro-gamma-pyron"],"ocl":{"idCode":"gOp`@tfUkZj`@","coordinates":"!BpW|h`?]]pW?A_w_]"},"jcampURL":"./jcamp/157415.jdx","meta":{"mw":100.11652,"mf":"C5H8O2","em":100.05243,"unsaturation":2,"rn":"29943-42-8","mfcd":"MFCD00006581","bpLow":"166\r\n56","bpPressure":760,"ndLow":1.451,"ndHigh":"1.453"}},{"smiles":"C1(=C(C=C(C=C1F)C=O)F)","solvent":"CDCl3","nucleus":"1H","names":["3,5-difluorobenzaldehyde"],"ocl":{"idCode":"deTHPIBPZPrJIJHut@QH@@","coordinates":"!B?`BH?C_|?`C~@H`BmpJw@c]}"},"jcampURL":"./jcamp/157421.jdx","meta":{"mw":142.10376,"mf":"C7H4OF2","em":142.023021,"unsaturation":5}},{"smiles":"C(=NC1(=CC=C(C(C)(C)C)C=C1))=O","solvent":"CDCl3","nucleus":"1H","names":["4-(tert-butyl)phenyl","isocyanate"],"ocl":{"idCode":"dknH@DAIVUvnEX@Jh@@","coordinates":"!BbOvH?Dc}bOs~_xc}bOw~_xc}bGWH[Fuo"},"jcampURL":"./jcamp/157427.jdx","meta":{"mw":175.23022,"mf":"C11H13NO","em":175.099714,"unsaturation":6}},{"smiles":"C1(C(=O)O)(=C(C=CN=C1)C).Cl","solvent":"DMSO","nucleus":"1H","names":["4-methylnicotinic","acid","hydrochloride","4-methylnicotinic acid hydrochloride","4-Methylnicotinsäure Hydrochlorid"],"ocl":{"idCode":"dmVD`Ic@bDEnYYUhB@@@","coordinates":"!ByoK~_{_}bOvH?Oy?bOw~@Hc}?g|"},"jcampURL":"./jcamp/157433.jdx","meta":{"mw":173.59852,"mf":"C7H8NO2Cl","em":173.024356,"unsaturation":4,"rn":"94015-05-1","mfcd":"MFCD00832700","mpLow":"241","mpHigh":"244"}},{"smiles":"O1(N=C(N=C1)CCl)","solvent":"CDCl3","nucleus":"1H","names":["3-(chloromethyl)-1,2,4-oxadiazole","3-(Chlormethyl)-1,2,4-oxadiazol"],"ocl":{"idCode":"gOuHLZHaIYZzZX@","coordinates":"!B`DxlY~T_@OxXd~h_"},"jcampURL":"./jcamp/157439.jdx","meta":{"mw":118.52282,"mf":"C3H3N2OCl","em":117.99339,"unsaturation":3,"rn":"51791-12-9","mfcd":"MFCD00052097","bpLow":"58","bpPressure":15}},{"smiles":"S1(C=2(C=C(C=CC=2(N=C1(NN)))Cl))","solvent":"DMSO","nucleus":"1H","names":["1-(6-chloro-1,3-benzothiazol-2-yl)hydrazine","1-(6-Chlor-1,3-benzothiazol-2-yl)-hydrazin"],"ocl":{"idCode":"dco@PIWPbFBDfUm^nFX@bjD@@","coordinates":"!BwrXknvV`wzX?if^SyVAgkG?~G~U{U@"},"jcampURL":"./jcamp/157445.jdx","meta":{"mw":199.66464,"mf":"C7H6N3ClS","em":198.997094,"unsaturation":null,"rn":"51011-54-2","mfcd":"MFCD00832729","mpLow":"263","mpHigh":"265"}},{"smiles":"C1(=C(C=CC2(=C1OCC2=O))O)","solvent":"DMSO","nucleus":"1H","names":["6-hydroxy-2,3-dihydrobenzo[b]furan-3-one","6-Hydroxy-2,3-dihydrobenzo[b]furan-3-on"],"ocl":{"idCode":"dmLL@@YTfYWrXYZB@h@@","coordinates":"!BYVCozbrX_`Aw@yLX}?qw_G_}Gwp"},"jcampURL":"./jcamp/157451.jdx","ranges":[{"from":4.67,"to":4.77,"integration":2,"signals":[{"delta":4.72,"nbAtoms":2,"multiplicity":"s","atoms":[11,12],"diaIDs":["dclL`B[Pf\\bbbfROCJpQARP@RDADj`","dclL`NgPfTfYYeayXBHZH@_iB@bUP"]}]},{"from":6.457625,"to":6.653225,"integration":2,"signals":[{"delta":6.51,"nbAtoms":1,"multiplicity":"d","atoms":[14],"diaIDs":["dclL`H{PfTee[]aeZ@HiH@_iB@bUP"],"js":[{"coupling":1.9,"multiplicity":"d"}]},{"delta":6.59,"nbAtoms":1,"multiplicity":"dd","atoms":[15],"diaIDs":["dclL`DkPfTfV]TfeZi`BBHhA~dHBIU@"],"js":[{"coupling":2.05,"multiplicity":"d"},{"coupling":8.53,"multiplicity":"d"}]}]},{"from":7.4093374999999995,"to":7.5306625,"integration":1,"signals":[{"delta":7.47,"nbAtoms":1,"multiplicity":"d","atoms":[13],"diaIDs":["dclL`BePfTfYuYngXHBfH@_iB@bUP"],"js":[{"coupling":8.53,"multiplicity":"d"}]}]},{"from":10.879999999999999,"to":10.98,"integration":1,"signals":[{"delta":10.93,"nbAtoms":1,"multiplicity":"s","atoms":[16],"diaIDs":["dclL`DkPfTfV]TfeZi`BBHhA~dHBIU@"]}]}],"meta":{"mw":150.13264,"mf":"C8H6O3","em":150.031695,"unsaturation":6,"rn":"6272-26-0","mfcd":"MFCD00068174","mpLow":"217","mpHigh":"218"}},{"smiles":"S2(C(=C(C1(=CC=CC=C1))C=C2(C(=O)OC))C(F)(F)F)","solvent":"CDCl3","nucleus":"1H","names":["methyl","4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate","methyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate","4-Phenyl-5-(trifluormethyl)-thiophen-2-carbonsäuremethylester"],"ocl":{"idCode":"fle@``NB@DJdMRAiCIEEELiLhtbTbfiYjj@B@@@","coordinates":"!BYzpXkA}ezjCehFAef]}{UBpXAERfwqx@GvWMtHBqKA`lf@@q"},"jcampURL":"./jcamp/157457.jdx","meta":{"mw":286.27246,"mf":"C13H9O2F3S","em":286.027534,"unsaturation":null,"rn":"237385-98-7","mfcd":"MFCD00110251","bpLow":"120","bpHigh":122,"bpPressure":2}},{"smiles":"S2(C(=C(C1(=CC=CC=C1))C=C2(C(=O)Cl))C(F)(F)F)","solvent":"CDCl3","nucleus":"1H","names":["4-phenyl-5-(trifluoromethyl)-2-thiophenecarbonyl","chloride"],"ocl":{"idCode":"fdyAB`D@bBABiCT`ZPrJZIIJQRiLxFLtuUP@H@@","coordinates":"!BABnYwv@ZFIOjXAbl@Oy`YRpXAERfwqx@s]B@lZpXKIb@LP"},"jcampURL":"./jcamp/157463.jdx","meta":{"mw":290.69164,"mf":"C12H6OClF3S","em":289.977996,"unsaturation":null}},{"smiles":"S(C1(=C(C(=O)OCC)C=CN=C1))(=O)(=O)Cl","solvent":"CDCl3","nucleus":"1H","names":["ethyl","3-(chlorosulfonyl)isonicotinate","ethyl 3-(chlorosulfonyl)isonicotinate","3-(Chlorsulfonyl)-isonicotinsäureethylester"],"ocl":{"idCode":"do~BPISEtHb@cHiCEDhciNVBAb`@@","coordinates":"!Bb@HgmHalbGvH@oy??`BH_Xc}bOrw?Oy?m?vw?@"},"jcampURL":"./jcamp/157469.jdx","meta":{"mw":249.67352,"mf":"C8H8NO4ClS","em":248.986256,"unsaturation":null,"rn":"306936-12-9","mfcd":"MFCD01313855"}},{"smiles":"S1(C=C(N=C1C)CCl)","solvent":"CDCl3","nucleus":"1H","names":["4-(chloromethyl)-2-methyl-1,3-thiazole"],"ocl":{"idCode":"daF@PLBHXHRVUijej@@","coordinates":"!B`DxlYpC~yQ?jGqbSXFT"},"jcampURL":"./jcamp/157475.jdx","meta":{"mw":147.62864,"mf":"C5H6NClS","em":146.990946,"unsaturation":null}},{"smiles":"C1(=C(SC=C1)C2(=CC(=NO2)C(=O)OCC))","solvent":"CDCl3","nucleus":"1H","names":["ethyl","5-(2-thienyl)isoxazole-3-carboxylate"],"ocl":{"idCode":"foAab@ALtX@QdbbTJrfQJBeTluMT`@@","coordinates":"!BYuLXTq|Zza}egv]SYVAgKG|ATqcRtG~qTqa?lP"},"jcampURL":"./jcamp/157481.jdx","meta":{"mw":223.25146,"mf":"C10H9NO3S","em":223.030314,"unsaturation":null}},{"smiles":"C1(=C(SC=C1)C2(=CC(=NO2)C(=O)O))","solvent":"DMSO","nucleus":"1H","names":["5-(2-thienyl)-3-isoxazolecarboxylic","acid"],"ocl":{"idCode":"dk^L`A[S@HrQQJEYPjFZefii@@","coordinates":"!BYuLXTq|Zza}egv]SYVAgKG|ATqcRtG~q"},"jcampURL":"./jcamp/157487.jdx","meta":{"mw":195.1977,"mf":"C8H5NO3S","em":194.999014,"unsaturation":null}},{"smiles":"C1(=C(SC=C1)C2(=CC(=NO2)C(=O)Cl))","solvent":"CDCl3","nucleus":"1H","names":["5-(2-thienyl)-3-isoxazolecarbonyl","chloride"],"ocl":{"idCode":"dk^DPBQ`bIBDfy]e[mNYiijP@","coordinates":"!B`D{RtBqgY^|@_abSFa?`YQ`lza|XTpC~"},"jcampURL":"./jcamp/157493.jdx","meta":{"mw":213.64376,"mf":"C8H4NO2ClS","em":212.965126,"unsaturation":null}},{"smiles":"C2(S(Cl)(=O)=O)(=C(N=C1(SC=CN12))Cl)","solvent":"CDCl3","nucleus":"1H","names":["6-chloroimidazo[2,1-b][1,3]thiazole-5-sulfonyl","chloride","6-chloroimidazo[2,1-b][1,3]thiazole-5-sulfonyl chloride","6-Chlorimidazo[2,1-b][1,3]thiazol-5-sulfonsäurechlorid"],"ocl":{"idCode":"dk]DHJULBH`HfHtHrJPqQQKetyZZjV@@","coordinates":"!BaBm|Ms]}XAhXd~i`zJpZGuLX@OxXtp@A"},"jcampURL":"./jcamp/157499.jdx","meta":{"mw":257.12088,"mf":"C5H2N2O2Cl2S2","em":255.893472,"unsaturation":null,"rn":"150020-64-7","mfcd":"MFCD00205139","mpLow":"137","mpHigh":"139"}},{"smiles":"C(C=1(C=CC(=CC=1)Cl))(=N)N.Cl","solvent":"DMSO","nucleus":"1H","names":["4-chlorobenzene-1-carboximidamide","hydrochloride","4-chlorobenzene-1-carboximidamide hydrochloride","4-Chlorbenzol-1-carboximidamid Hydrochlorid","4-Chlorobenzene-1-carboximidamide hydrochloride"],"ocl":{"idCode":"dmU@PAdHaXaIe]bf`@f@@","coordinates":"!B]pJw__x@mpJw?Ox@m?q~@K]}{^x"},"jcampURL":"./jcamp/157505.jdx","meta":{"mw":191.06052,"mf":"C7H8N2Cl2","em":190.006452,"unsaturation":4,"rn":"14401-51-5","mfcd":"MFCD00126401","mpLow":"244","mpHigh":"245"}},{"smiles":"C1(C(F)(F)F)(=C(C(Cl)=NC(=C1)Cl)N)","solvent":"CDCl3","nucleus":"1H","names":["2,6-dichloro-4-(trifluoromethyl)pyridin-3-amine","2,6-Dichlor-4-(trifluormethyl)-pyridin-3-amin"],"ocl":{"idCode":"dkm@hDhHchaYCY@yCHheELYFF@bJh@@","coordinates":"!Bb@IH__x@b@Jw?D`BRGw~@@F@fEPALF\\t"},"jcampURL":"./jcamp/157511.jdx","meta":{"mw":231.00382,"mf":"C6H3N2Cl2F3","em":229.962536,"unsaturation":4,"rn":"175277-67-5","mfcd":"MFCD00173957","mpLow":"50","mpHigh":"51"}},{"smiles":"C=2(N1(CCNCC1))(C(Cl)=CN=CC=2Cl)","solvent":"CDCl3","nucleus":"1H","names":["1-(3,5-dichloro-4-pyridyl)piperazine"],"ocl":{"idCode":"dg@PBZpbIbLbbbTTrKJ]pPUEQ@@","coordinates":"!BmwwW?@F?_hBwo[^}u?rH`c_|`[?~@Kx@bHH"},"jcampURL":"./jcamp/157517.jdx","meta":{"mw":232.11334,"mf":"C9H11N3Cl2","em":231.033001,"unsaturation":5}},{"smiles":"C1(=C(N=CC(=C1)Cl)Cl)(C(=O)Cl)","solvent":"CDCl3","nucleus":"1H","names":["2,5-dichloropyridine-3-carbonyl","chloride","2,5-dichloropyridine-3-carbonyl chloride","2,5-Dichlorpyridin-3-carbonylchlorid"],"ocl":{"idCode":"dmvHpDdH`XaXaIeemn`HI`@@","coordinates":"!BBGpH@?x@bGrw?@a|?`Aw?_z@bOp"},"jcampURL":"./jcamp/157523.jdx","meta":{"mw":210.44688,"mf":"C6H2NOCl3","em":208.920195,"unsaturation":5,"rn":"78686-87-0","mfcd":"MFCD00210149","bpLow":"138","bpPressure":15}},{"smiles":"S(C=1(C(I)=CC=CC=1))(=O)(=O)Cl","solvent":"CDCl3","nucleus":"1H","names":["2-iodobenzene-1-sulfonyl","chloride"],"ocl":{"idCode":"dmtDpAdJp`chaIfVee``e@@@","coordinates":"!BbOs~@Hc}mpJH@hc|M?tdYAmdbGt"},"jcampURL":"./jcamp/157529.jdx","meta":{"mw":302.51476,"mf":"C6H4O2ClIS","em":301.866525,"unsaturation":null}},{"smiles":"N1(N=C(C=C1C)C(Cl)=O)(C(C)(C)C)","solvent":"CDCl3","nucleus":"1H","names":["1-(tert-butyl)-5-methyl-1H-pyrazole-3-carbonyl","chloride"],"ocl":{"idCode":"dkmH`BY@bDfyUZ[iffjh@@","coordinates":"!B`D{RtBqgyQ|@?abSza?~_vAebOvw?RAz"},"jcampURL":"./jcamp/157535.jdx","ranges":[{"from":1.5999999999999999,"to":1.7,"integration":9,"signals":[{"delta":1.65,"nbAtoms":9,"multiplicity":"m","atoms":[17,18,19,20,21,22,23,24,25],"diaIDs":["dg]HPLZpfSbLbTbaTQ`sUUKTp@RDADj`"]}]},{"from":2.4200000000000004,"to":2.52,"integration":3,"signals":[{"delta":2.47,"nbAtoms":3,"multiplicity":"s","atoms":[14,15,16],"diaIDs":["dg]HPLjpfSbLbTTVdUe]TuUTh@RDADj`"]}]},{"from":6.6000000000000005,"to":6.7,"integration":1,"signals":[{"delta":6.65,"nbAtoms":1,"multiplicity":"s","atoms":[13],"diaIDs":["dg]HPBZPfQbLbbbfblaMRuSUP@RDADj`"]}]}],"meta":{"mw":200.66822,"mf":"C9H13N2OCl","em":200.07164,"unsaturation":4}},{"smiles":"S(C1(=CC=C(C(=O)CBr)C=C1))(=O)(=O)C","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-1-[4-(methylsulfonyl)phenyl]-1-ethanone"],"ocl":{"idCode":"dg\\LPLtpqEBDenUvaff@BV@@","coordinates":"!BrGuHPkz@RGw~_t`BRGuH_T`BRGthtr]KR@H"},"jcampURL":"./jcamp/157541.jdx","meta":{"mw":277.13746,"mf":"C9H9O3BrS","em":275.945576,"unsaturation":null}},{"smiles":"C(=NC1(CC1))=S","solvent":"CDCl3","nucleus":"1H","names":["cyclopropyl","isothiocyanate","cyclopropyl isothiocyanate","Cyclopropylisothiocyanat"],"ocl":{"idCode":"gFxHD@aIVMVj@@","coordinates":"!BR@IH__y??S\\BMp"},"jcampURL":"./jcamp/157547.jdx","meta":{"mw":99.1567,"mf":"C4H5NS","em":99.014269,"unsaturation":null,"rn":"56601-42-4","mfcd":"MFCD00040874","bpLow":"57","bpHigh":59,"bpPressure":15,"ndLow":1.544,"ndHigh":"1.546"}},{"smiles":"C1(=C(Cl)C=C2(C(=C1)C(NC2=O)=O))([N+](=O)[O-])","solvent":"DMSO","nucleus":"1H","names":["5-chloro-6-nitroisoindoline-1,3-dione"],"ocl":{"idCode":"foAPRBBVxHs`QAIEvQQQJIEQLejtDCELd@@","coordinates":"!B|@K~@Da}}?qHo@`Bm?w~@OBCxNU`fnj?KAbj`@"},"jcampURL":"./jcamp/157553.jdx","meta":{"mw":226.57482,"mf":"C8H3N2O4Cl","em":225.978135,"unsaturation":8}},{"smiles":"N#CC1(=C(C=C(C=C1)C)N)","solvent":"CDCl3","nucleus":"1H","names":["2-amino-4-methylbenzonitrile","2-Amino-4-methylbenzoesäurenitril"],"ocl":{"idCode":"deU@@@iIYg~G``H@@","coordinates":"!BR@IH@ox@RGtw`d`Br@KH_T`B"},"jcampURL":"./jcamp/157559.jdx","ranges":[{"from":2.25,"to":2.3499999999999996,"integration":3,"signals":[{"delta":2.3,"nbAtoms":3,"multiplicity":"s","atoms":[15,16,17],"diaIDs":["dmu@`NTIgHeDeBfF`BK@A~dHBIU@"]}]},{"from":7.2195375,"to":7.3404625,"integration":1,"signals":[{"delta":7.28,"nbAtoms":1,"multiplicity":"d","atoms":[10],"diaIDs":["dmu@`BTIgHhhihVfBBc@A~dHBIU@"],"js":[{"coupling":8.37,"multiplicity":"d"}]}]}],"meta":{"mw":132.16552,"mf":"C8H8N2","em":132.068748,"unsaturation":6,"rn":"26830-96-6","mfcd":"MFCD00173706","mpLow":"92","mpHigh":"93"}},{"smiles":"C=1(C(=CC(=CC=1)C)N)(C(=O)O)","solvent":"DMSO","nucleus":"1H","names":["2-amino-4-methylbenzoic","acid","2-amino-4-methylbenzoic acid","2-Amino-4-methylbenzoesäure"],"ocl":{"idCode":"dmvD@FADfygqehHB@@","coordinates":"!B?k~woRa}?g~H@c]}bGth?R`BbGt"},"jcampURL":"./jcamp/157565.jdx","ranges":[{"from":2.14,"to":2.2399999999999998,"integration":3,"signals":[{"delta":2.19,"nbAtoms":3,"multiplicity":"s","atoms":[17,18,19],"diaIDs":["dcND`NWPf\\bTRTJcCPADp@Ota@QJh"]}]},{"from":6.2779625,"to":6.4020375,"integration":1,"signals":[{"delta":6.34,"nbAtoms":1,"multiplicity":"dd","atoms":[16],"diaIDs":["dcND`IWPfTfY]Yn`HJX@GzP`HeT"],"js":[{"coupling":8.21,"multiplicity":"d"},{"coupling":1.42,"multiplicity":"d"}]}]},{"from":6.49,"to":6.59,"integration":1,"signals":[{"delta":6.54,"nbAtoms":1,"multiplicity":"s","atoms":[15],"diaIDs":["dcND`Nc@fTenY~Ui``H@GzP`HeT"]}]},{"from":7.519925,"to":7.640075,"integration":1,"signals":[{"delta":7.58,"nbAtoms":1,"multiplicity":"d","atoms":[12],"diaIDs":["dcND`BWPf\\bbbfacSAAPp@Ota@QJh"],"js":[{"coupling":8.06,"multiplicity":"d"}]}]}],"meta":{"mw":151.16446,"mf":"C8H9NO2","em":151.063329,"unsaturation":5,"rn":"2305-36-4","mfcd":"MFCD00047853","mpLow":"160","mpHigh":"161"}},{"smiles":"N1(C=NC=C1(C(=O)OC))(C)","solvent":"CDCl3","nucleus":"1H","names":["methyl","1-methyl-1H-imidazole-5-carboxylate","methyl 1-methyl-1H-imidazole-5-carboxylate","1-Methyl-1H-imidazol-5-carbonsäuremethylester"],"ocl":{"idCode":"deUD@JdDRY[giZijP@","coordinates":"!BilA{UF@ZGvTXd~i`FJs~_pC~"},"jcampURL":"./jcamp/157571.jdx","meta":{"mw":140.14152,"mf":"C6H8N2O2","em":140.058578,"unsaturation":4,"rn":"17289-20-2","mfcd":"MFCD01567300","mpLow":"159","mpHigh":"161"}},{"smiles":"[N+](C=1(C=C(F)C(=CC=1)C(=O)O))([O-])=O","solvent":"DMSO","nucleus":"1H","names":["2-fluoro-4-nitrobenzoic","acid","2-fluoro-4-nitrobenzoic acid","2-Fluor-4-nitrobenzoesäure"],"ocl":{"idCode":"dknBaEx]LIAYOlbbbTRlZXHFI`@@","coordinates":"!Bb@K~`Lc}mpKH@hc|?`Aw_Xa}CNW~_x`B"},"jcampURL":"./jcamp/157577.jdx","meta":{"mw":185.10976,"mf":"C7H4NO4F","em":185.012437,"unsaturation":6,"rn":"403-24-7","mfcd":"MFCD00275565","mpLow":"170","mpHigh":"174"}},{"smiles":"C(N1(CCC(C(=S)N)CC1))(OC(C)(C)C)=O","solvent":"DMSO","nucleus":"1H","names":["tert-butyl","4-(aminocarbothioyl)tetrahydropyridine-1(2H)-carboxylate","tert-butyl 4-(aminocarbothioyl)tetrahydropyridine-1(2H)-carboxylate","4-(Aminocarbothioyl)-tetrahydropyridin-1(2H)-carbonsäure-tert.-butylester"],"ocl":{"idCode":"f`aPb@DBUh@PdwJ{[WAMUUMUP@@","coordinates":"!Bu}vW?HG_jOwWwXG_`]?WwXG_M}vh?XG_\\T~OKP@q"},"jcampURL":"./jcamp/157583.jdx","meta":{"mw":244.3578,"mf":"C11H20N2O2S","em":244.124548,"unsaturation":null,"rn":"214834-18-1","mfcd":"MFCD02180954","mpLow":"122","mpHigh":"124"}},{"smiles":"N1(CC(CCl)OCC1)(CC2(=CC=CC=C2))","solvent":"CDCl3","nucleus":"1H","names":["4-benzyl-2-(chloromethyl)morpholine","4-Benzyl-2-(chlormethyl)-morpholin"],"ocl":{"idCode":"foAaB@FXADIKJnrkNV]UUT@D@@@","coordinates":"!B?c~H_Tc|_g~H_Tb}?c}~otb}_k~H?OA}bGuH?@"},"jcampURL":"./jcamp/157589.jdx","meta":{"mw":225.71804,"mf":"C12H16NOCl","em":225.092041,"unsaturation":5,"rn":"40987-25-5","mfcd":"MFCD02681886","mpLow":"46","mpHigh":"50"}},{"smiles":"S1(C(C)=C(CC(O)=O)N=C1(C))","solvent":"DMSO","nucleus":"1H","names":["2-(2,5-dimethyl-1,3-thiazol-4-yl)acetic","acid","2-(2,5-dimethyl-1,3-thiazol-4-yl)acetic acid","2-(2,5-Dimethyl-1,3-thiazol-4-yl)-essigsäure"],"ocl":{"idCode":"dmvD`LePBLdTTNTrjYjZ@@","coordinates":"!BzBsgKNV`XNWjhA?eTqa?L\\toTq`"},"jcampURL":"./jcamp/157595.jdx","meta":{"mw":171.21946,"mf":"C7H9NO2S","em":171.035399,"unsaturation":null,"rn":"306937-38-2","mfcd":"MFCD02677725","mpLow":"110","mpHigh":"113"}},{"smiles":"C(=S)=NCCCCCC","solvent":"CDCl3","nucleus":"1H","names":["hexyl","isothiocyanate"],"ocl":{"idCode":"diF@`D@HRUUUjj@@","coordinates":"!BPAM@[H@SPFp@X|Bl@FO@k@"},"jcampURL":"./jcamp/157601.jdx","ranges":[{"from":0.84,"to":0.9400000000000001,"integration":3,"signals":[{"delta":0.89,"nbAtoms":3,"multiplicity":"m","atoms":[19,20,21],"diaIDs":["def@PNBYdHRUUVjjT@_iB@bUP"]}]},{"from":3.433425,"to":3.566575,"integration":2,"signals":[{"delta":3.5,"nbAtoms":2,"multiplicity":"t","atoms":[9,10],"diaIDs":["def@PDBYXHRYUvifjHhA~dHBIU@"],"js":[{"coupling":6.63,"multiplicity":"t"}]}]}],"meta":{"mw":143.25322,"mf":"C7H13NS","em":143.076869,"unsaturation":null}},{"smiles":"N2(C=C(CCN(C)C)C1(=C2(C=CC(OC)=C1)))","solvent":"CDCl3","nucleus":"1H","names":["3-(2-Dimethylaminoethyl)-5-methoxyindole"],"ocl":{"idCode":"f`qQ@@IVAdbfRfTJTYrRj@Bfjb@@","coordinates":"!BJwm@f[~fze~k^zm{zi}??f]SyY}SFG|qTqa?L]KP"},"jcampURL":"./jcamp/157607.jdx","meta":{"mw":218.29892,"mf":"C13H18N2O","em":218.141913,"unsaturation":6}},{"smiles":"N2(C1(=CC(OC)=CC=C1))(CCNCC2).Cl.Cl","solvent":"DMSO","nucleus":"1H","names":["1-(3-methoxyphenyl)piperazine","dihydrochloride"],"ocl":{"idCode":"f`~QA@I^PBHaDHGMk]jISoT@QUQ@@@","coordinates":"!B?eGB~S\\BR@Jw__y@upJw@c]}`T@w@oy?uwtw__y?"},"jcampURL":"./jcamp/157614.jdx","meta":{"mw":265.18292,"mf":"C11H18N2OCl2","em":264.079617,"unsaturation":3}},{"smiles":"N1(C)(C(CCCC1)CN)","solvent":"CDCl3","nucleus":"1H","names":["(1-methyl-2-piperidinyl)methanamine","(1-Methyl-2-piperidinyl)-methanamin"],"ocl":{"idCode":"die@@@EJf][jjj`@","coordinates":"!BUwrH?Oz??hBwoWx@r@HAop"},"jcampURL":"./jcamp/157630.jdx","meta":{"mw":128.21804,"mf":"C7H16N2","em":128.131348,"unsaturation":1,"rn":"5298-72-6","mfcd":"MFCD05022432","bpLow":"86","bpHigh":87,"bpPressure":9,"ndLow":1.47}},{"smiles":"C1(C(=O)O)(=CN=C(C=C1)Br)","solvent":"DMSO","nucleus":"1H","names":["6-bromonicotinic","acid"],"ocl":{"idCode":"deVD`DFPqDfUvih@I`@@","coordinates":"!BmpHw__x@mpHw@ox@MpK~`C]}"},"jcampURL":"./jcamp/157636.jdx","meta":{"mw":202.00676,"mf":"C6H4NO2Br","em":200.94254,"unsaturation":5}},{"smiles":"N1(CC(=O)O)(C=CN=C1)","solvent":"DMSO","nucleus":"1H","names":["2-(1H-imidazol-1-yl)acetic","acid"],"ocl":{"idCode":"dieD@BxDR[Y^EjiX@@","coordinates":"!B?`Bw@h`B?`@XkF^lyVCjX@"},"jcampURL":"./jcamp/157642.jdx","meta":{"mw":126.11464,"mf":"C5H6N2O2","em":126.042928,"unsaturation":4}},{"smiles":"Cl.S2(C=C(CN)N=C2(C1(=CC=C(C=C1)Cl)))","solvent":"DMSO","nucleus":"1H","names":["[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanamine","hydrochloride","[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanamine hydrochloride","(2-(4-Chlorphenyl)-1,3-thiazol-4-yl)-methanamin Hydrochlorid"],"ocl":{"idCode":"do}@pIlH`PaxaIe]etiev@BfjD@@","coordinates":"!BG~jYpGlkGqkozklkGqigd~U`Yzq??eLXosEgq`"},"jcampURL":"./jcamp/157648.jdx","meta":{"mw":261.1754,"mf":"C10H10N2Cl2S","em":259.994172,"unsaturation":null,"rn":"690632-35-0","mfcd":"MFCD05865127","mpLow":"268"}},{"smiles":"S(C1(=CC(C(F)(F)F)=C(C=C1)Cl))(=O)(=O)Cl","solvent":"CDCl3","nucleus":"1H","names":["4-chloro-3-(trifluoromethyl)benzenesulfonyl","chloride","4-chloro-3-(trifluoromethyl)benzenesulfonyl chloride","4-Chlor-3-(trifluormethyl)-benzolsulfonsäurechlorid"],"ocl":{"idCode":"do|DXDpHb@cX`yByAyCHiCDeLiAfV@Bj`@@","coordinates":"!BrLJW`bbBjGuHHdG_j@Nh?TE_rBJh?]bRy`C`CP"},"jcampURL":"./jcamp/157654.jdx","ranges":[{"from":7.749337499999999,"to":7.8706625,"integration":1,"signals":[{"delta":7.81,"nbAtoms":1,"multiplicity":"d","atoms":[17],"diaIDs":["f`a@c`G^ALdbIABiCT`ZPmDILssttsdDAUTh@C}HHADj`"],"js":[{"coupling":8.53,"multiplicity":"d"}]}]},{"from":8.105975,"to":8.234024999999999,"integration":1,"signals":[{"delta":8.17,"nbAtoms":1,"multiplicity":"ddd","atoms":[16],"diaIDs":["f`a@c`ARALdBNQFhbt`zP}HYEEDiDkiFJ``eJj@@_iA@HeT"],"js":[{"coupling":0.32,"multiplicity":"d"},{"coupling":8.53,"multiplicity":"d"},{"coupling":2.37,"multiplicity":"d"}]}]},{"from":8.2970375,"to":8.4029625,"integration":1,"signals":[{"delta":8.35,"nbAtoms":1,"multiplicity":"d","atoms":[15],"diaIDs":["f`a@c`IJALdBAQAhbt`zP}HILsMJtsTDEJUP@C}HHADj`"],"js":[{"coupling":2.37,"multiplicity":"d"}]}]}],"meta":{"mw":279.06482,"mf":"C7H3O2Cl2F3S","em":277.918288,"unsaturation":null,"rn":"32333-53-2","mfcd":"MFCD00024882","mpLow":"28","mpHigh":"30"}},{"smiles":"C(=O)(C1(=CC=C(C=C1)C2(=CSC=C2)))O","solvent":"DMSO","nucleus":"1H","names":["4-(3-thienyl)benzoic","acid","4-(3-thienyl)benzoic acid","4-(3-Thienyl)-benzoesäure"],"ocl":{"idCode":"dg|D`Cl@aJUyW[BeZV@BZ@@","coordinates":"!BOqdB}wE?j{mw__y_yxIWw]_]exJWwXE_exH"},"jcampURL":"./jcamp/157660.jdx","meta":{"mw":204.24852,"mf":"C11H8O2S","em":204.0245,"unsaturation":null,"rn":"29886-64-4","mfcd":"MFCD03783559","mpLow":"281","mpHigh":"283"}},{"smiles":"O=S(=O)(C2(=CC=C(C=1(C=CC(Cl)=CC=1))C=C2))Cl","solvent":"CDCl3","nucleus":"1H","names":["4'-chloro[1,1'-biphenyl]-4-sulfonyl","chloride","4'-chloro[1,1'-biphenyl]-4-sulfonyl chloride","4'-Chlor-(1,1'-biphenyl)-4-sulfonylchlorid"],"ocl":{"idCode":"fhi@c@DXADPB@qFQRFIKJIKBd{tl@D@D@@@","coordinates":"!BRKuH_S]}R@HA`Hb}R@KH@da}r@K~@Db}R@KH@da}r@H"},"jcampURL":"./jcamp/157666.jdx","meta":{"mw":287.16552,"mf":"C12H8O2Cl2S","em":285.962204,"unsaturation":null,"rn":"20443-74-7","mfcd":"MFCD01631918","mpLow":"109","mpHigh":"110"}},{"smiles":"O=S(=O)(C2(=CC=C(C=1(C=CC(F)=CC=1))C=C2))Cl","solvent":"CDCl3","nucleus":"1H","names":["4'-fluoro[1,1'-biphenyl]-4-sulfonyl","chloride","4'-fluoro[1,1'-biphenyl]-4-sulfonyl chloride","4'-Fluor-(1,1'-biphenyl)-4-sulfonylchlorid"],"ocl":{"idCode":"fhi@c@DXADPB@rFQRFIKJIKBd{tl@D@D@@@","coordinates":"!BRKuH_]]}R@K~`Hb}r@KH@da}r@K~@Db}R@KH@da}R@H"},"jcampURL":"./jcamp/157672.jdx","meta":{"mw":270.71052,"mf":"C12H8O2ClFS","em":269.991755,"unsaturation":null,"rn":"116748-66-4","mfcd":"MFCD01631921","mpLow":"82","mpHigh":"84"}},{"smiles":"S2(N=C(N)N=C2(C1(=CC=CC=C1)))","solvent":"CDCl3","nucleus":"1H","names":["5-phenyl-1,2,4-thiadiazol-3-amine"],"ocl":{"idCode":"dco@`HI`BDiY{WBWZV`@`@@","coordinates":"!BE|qhsNk@y\\@`y]Mh~ARforCeHATf_p"},"jcampURL":"./jcamp/157678.jdx","meta":{"mw":177.23058,"mf":"C8H7N3S","em":177.036067,"unsaturation":null}},{"smiles":"N1(C(C)=CC(C(CCl)=O)=C1(C))(C2(=CC=CC=C2))","solvent":"CDCl3","nucleus":"1H","names":["2-chloro-1-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)-1-ethanone"],"ocl":{"idCode":"fhiaB@NXADIK\\r{Z|exMLuM@A@@@","coordinates":"!BKF^@SmIPKF_eGpC~FIL_Y^h_?g}`YXa}mww~_?y?m?t"},"jcampURL":"./jcamp/157684.jdx","meta":{"mw":247.72416,"mf":"C14H14NOCl","em":247.076391,"unsaturation":8}},{"smiles":"C=2(C=CC=C(OC=1(C=CC(=CC=1)S(Cl)(=O)=O))C=2)","solvent":"CDCl3","nucleus":"1H","names":["4-phenoxybenzenesulfonyl","chloride"],"ocl":{"idCode":"fhiAa@DXTBH`DYEHXdleDdJW`rp@T@@@@@","coordinates":"!BJKwdZy^}JHKH_Wy@rHKHPo{@rDKH_\\aB?g|hoR`}?m|"},"jcampURL":"./jcamp/157690.jdx","meta":{"mw":268.71946,"mf":"C12H9O3ClS","em":267.996092,"unsaturation":null}},{"smiles":"C=1(C2(=C(C=C(N)C=1)N=CS2))","solvent":"CDCl3","nucleus":"1H","names":["1,3-benzothiazol-5-amine","1,3-Benzothiazol-5-amin","1,3-Benzothiazol-5-amine"],"ocl":{"idCode":"deu@`Jd@aJYW|kahDB`@@","coordinates":"!BGqjlF@D@MpMSfC_|]pIw?__|"},"jcampURL":"./jcamp/157696.jdx","meta":{"mw":150.20464,"mf":"C7H6N2S","em":150.025168,"unsaturation":null,"rn":"1123-93-9","mfcd":"MFCD04115282","mpLow":"73","mpHigh":"77.5"}},{"smiles":"C=1(C=C(C=NC=1N2(CCCCC2))C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["6-piperidinonicotinic","acid","6-piperidinonicotinic acid","6-Piperidinonicotinsäure"],"ocl":{"idCode":"foAP`@FR@aInUvUxJsf`@jjH@@","coordinates":"!B?k|w_\\c}@W}H`da}rGuH@hb}ROq~ot`}bKv~op"},"jcampURL":"./jcamp/157702.jdx","ranges":[{"from":3.64,"to":3.7399999999999998,"integration":4,"signals":[{"delta":3.69,"nbAtoms":4,"multiplicity":"m","atoms":[19,20,21,22],"diaIDs":["f`qPb@D\\]xDrdsKN~sIZMUTDAMDHT@_iA@HeT","f`qPb@BB]xDrdrmvnuNZMUU@AMDHT@_iA@HeT","f`qPb@FB]xDrdrnrnuFZMUU@AM@@Ot``DRj@"]}]},{"from":6.80855,"to":6.93145,"integration":1,"signals":[{"delta":6.87,"nbAtoms":1,"multiplicity":"d","atoms":[17],"diaIDs":["f`qPb@IJxHDsdTTRbUbRYIwhHFJjb@A~dD@bUP"],"js":[{"coupling":9.16,"multiplicity":"d"}]}]},{"from":7.8757875,"to":8.004212500000001,"integration":1,"signals":[{"delta":7.94,"nbAtoms":1,"multiplicity":"dd","atoms":[18],"diaIDs":["f`qPb@D\\]xDrdsKN~sIZMUTDAMDHT@_iA@HeT"],"js":[{"coupling":2.37,"multiplicity":"d"},{"coupling":9,"multiplicity":"d"}]}]},{"from":8.6072375,"to":8.7127625,"integration":1,"signals":[{"delta":8.66,"nbAtoms":1,"multiplicity":"d","atoms":[16],"diaIDs":["f`qPb@D\\dhDsdTRbbfeRXIwhBHZjb@A~dD@bUP"],"js":[{"coupling":2.21,"multiplicity":"d"}]}]}],"meta":{"mw":206.24416,"mf":"C11H14N2O2","em":206.105528,"unsaturation":6,"rn":"120800-50-2","mfcd":"MFCD03791231","mpLow":"205","mpHigh":"209"}},{"smiles":"C=2(C=C(OC1(CCN(CC1)C(=O)OC(C)(C)C))C(=CC=2)N)","solvent":"CDCl3","nucleus":"1H","names":["tert-butyl","4-(2-aminophenoxy)tetrahydro-1(2H)-pyridinecarboxylate","tert-butyl 4-(2-aminophenoxy)tetrahydro-1(2H)-pyridinecarboxylate","4-(2-Aminophenoxy)-tetrahydro-1(2H)-pyridincarbonsäure-tert.-butylester"],"ocl":{"idCode":"fjmQ`@LQ@bvQQJJQJyJJKZMdkUUUUA@P@@","coordinates":"!BR@KH__{@_g|w?D`BrGtw_\\z_@TC~@D`B?hBw`k_}?hA~os_|MxHAP@"},"jcampURL":"./jcamp/157708.jdx","meta":{"mw":292.37756,"mf":"C16H24N2O3","em":292.178693,"unsaturation":6,"rn":"690632-14-5","mfcd":"MFCD05865139","mpLow":"71","mpHigh":"78"}},{"smiles":"C1(=NN=CN1C)(C=2(C=C(C=CC=2)N))","solvent":"DMSO","nucleus":"1H","names":["3-(4-methyl-4H-1,2,4-triazol-3-yl)aniline","3-(4-Methyl-4H-1,2,4-triazol-3-yl)-anilin"],"ocl":{"idCode":"dk\\`@@`mRemm[BTyZ`BH@@","coordinates":"!BhJ[QWxKW\\HwWoRY?UxI~wu^}uwuW@`D?"},"jcampURL":"./jcamp/157714.jdx","ranges":[{"from":3.66,"to":3.76,"integration":3,"signals":[{"delta":3.71,"nbAtoms":3,"multiplicity":"s","atoms":[14,15,16],"diaIDs":["dg|``Fe]BYrJIJHqJUvg@DSUB@Ota@QJh","dg|``Be]BYRYgvV[mNB@fjD@_iB@bUP","dg|``Be]BYrJJJYPj\\NgADCUB@Ota@QJh"]}]},{"from":6.65,"to":6.75,"integration":1,"signals":[{"delta":6.7,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":6.760525,"to":6.97475,"integration":2,"signals":[{"delta":6.82,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":7.58,"multiplicity":"d"}]},{"delta":6.92,"nbAtoms":1,"multiplicity":"t","atoms":[17],"diaIDs":["dg|``DpcBYRY[yVJmnZj@HP@_iB@bUP"],"js":[{"coupling":1.9,"multiplicity":"t"}]}]},{"from":7.10065,"to":7.23935,"integration":1,"signals":[{"delta":7.17,"nbAtoms":1,"multiplicity":"t","atoms":[19],"diaIDs":["dg|``DkcBYRVY{VkmnjY@H`@_iB@bUP"],"js":[{"coupling":7.74,"multiplicity":"t"}]}]},{"from":8.469999999999999,"to":8.57,"integration":1,"signals":[{"delta":8.52,"nbAtoms":1,"multiplicity":"s","atoms":[13],"diaIDs":["dg|``NE[BYRYegYZUvBAbjD@_iB@bUP"]}]}],"meta":{"mw":174.2064,"mf":"C9H10N4","em":174.090546,"unsaturation":7,"rn":"252928-74-8","mfcd":"MFCD02853082","mpLow":"158","mpHigh":"159"}},{"smiles":"C=1(C=C(COCCN)C=CC=1).Cl","solvent":"DMSO","nucleus":"1H","names":["2-(benzyloxy)-1-ethanamine","hydrochloride","2-(benzyloxy)-1-ethanamine hydrochloride","2-(Benzyloxy)-1-ethanamin Hydrochlorid"],"ocl":{"idCode":"dcvH`A`HaAeYWWZhH@@@","coordinates":"!BJmYH`c\\BRGtwoTbB@W|w@la}RGw~op"},"jcampURL":"./jcamp/157720.jdx","meta":{"mw":187.66916,"mf":"C9H14NOCl","em":187.076391,"unsaturation":3,"rn":"10578-75-3","mfcd":"MFCD06411550","mpLow":"142","mpHigh":"144"}},{"smiles":"O=S(N1(CCCCC1))(=O)C2(=CC=CC(=C2)N)","solvent":"CDCl3","nucleus":"1H","names":["3-(piperidinosulfonyl)aniline"],"ocl":{"idCode":"f`qPb@LN``@QddabbRRtUXwej`hJH@@","coordinates":"!Bb@Jw@hc}m?vH?Oz?M?q~o|c}bGvw_S]}?k|w?Oy?"},"jcampURL":"./jcamp/157726.jdx","meta":{"mw":240.32604,"mf":"C11H16N2O2S","em":240.093248,"unsaturation":null}},{"smiles":"O=S(N1(CCOCC1))(=O)C2(=CC=CC(=C2)N)","solvent":"CDCl3","nucleus":"1H","names":["3-(morpholinosulfonyl)aniline"],"ocl":{"idCode":"f`qQb@LN`bp@cIICEDdehjqoKUAPTP@@","coordinates":"!Bb@Jw@hc}m?w~oxc|M?q~oxa}rOvw_S]}r@Hw?Oy?"},"jcampURL":"./jcamp/157732.jdx","meta":{"mw":242.29816,"mf":"C10H14N2O3S","em":242.072513,"unsaturation":null}},{"smiles":"N1(C(=O)NC=C(C1(=O))B(O)O)","solvent":"DMSO","nucleus":"1H","names":["2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinylboronic","acid","2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinylboronic acid","2,4-Dioxo-1,2,3,4-tetrahydro-5-pyrimidinylboronsäure"],"ocl":{"idCode":"dmuB`DpFeQhLbbRaTkfjZi@@","coordinates":"!BMpK~@C]}M?rw@ox@m?vw?K_}?`@"},"jcampURL":"./jcamp/157738.jdx","meta":{"mw":155.9047,"mf":"C4H5N2O4B","em":156.034238,"unsaturation":null,"rn":"70523-22-7","mfcd":"MFCD01318983","mpLow":"300"}},{"smiles":"C1(=CC(=C(Cl)C=C1(CNC))Cl)","solvent":"CDCl3","nucleus":"1H","names":["N-(3,4-dichlorobenzyl)-N-methylamine"],"ocl":{"idCode":"dmv@PIBHJHRYg][hHBh@@","coordinates":"!BMtL~_p?BlKvwps_CmtHOpm_C}|H"},"jcampURL":"./jcamp/157744.jdx","meta":{"mw":190.07246,"mf":"C8H9NCl2","em":189.011203,"unsaturation":4}},{"smiles":"N1(=C(C=C(N=C1)Cl)O)","solvent":"DMSO","nucleus":"1H","names":["6-chloro-4-pyrimidinol","6-Chlorpyrimidin-4(3H)-on"],"ocl":{"idCode":"daEH`D[`bDfUZZ@B@@","coordinates":"!BRHIH?Wx@RHJH`gx@O`@"},"jcampURL":"./jcamp/157750.jdx","meta":{"mw":130.53382,"mf":"C4H3N2OCl","em":129.99339,"unsaturation":4,"rn":"4765-77-9","mfcd":"MFCD00233957","mpLow":"194","mpHigh":"195"}},{"smiles":"C=1(C(=C(N)C(=CC=1)Br)C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["2-amino-3-bromobenzoic","acid","2-amino-3-bromobenzoic acid","2-Amino-3-brombenzoesäure"],"ocl":{"idCode":"dmvD`BePqDfY{fFBBF@@","coordinates":"!BR@K~@Da}MpIH`l`B?hCH_T`BupH"},"jcampURL":"./jcamp/157756.jdx","meta":{"mw":216.03364,"mf":"C7H6NO2Br","em":214.95819,"unsaturation":5,"rn":"20776-51-6","mfcd":"MFCD03618453","mpLow":"173","mpHigh":"175"}},{"smiles":"C=1(C=C(C=CC=1)CNC(OC(C)(C)C)=O)(CO)","solvent":"CDCl3","nucleus":"1H","names":["(3-Hydroxymethyl-benzyl)-carbamic","acid","tert-butyl","ester"],"ocl":{"idCode":"fhqa`@L@PGHhdiEXdh[NZjj@B`@@","coordinates":"!B@W}H_[^}bHHw?Da}_hBEG{]}upHA_s^}m{tAos\\BM{t"},"jcampURL":"./jcamp/157762.jdx","meta":{"mw":237.29786,"mf":"C13H19NO3","em":237.136494,"unsaturation":5}},{"smiles":"C1(=CC=C2(C(=C1Br)NC(C2=O)=O))","solvent":"DMSO","nucleus":"1H","names":["7-Bromo-2,3-dioxoindoline","7-Brom-2,3-dioxoindolin"],"ocl":{"idCode":"dcnD`BWPqDfYVuixXHJEH@@","coordinates":"!B_n}hWV_]tIk~g?x_{H_PI^_]@OxZGp"},"jcampURL":"./jcamp/157768.jdx","meta":{"mw":226.02876,"mf":"C8H4NO2Br","em":224.94254,"unsaturation":7,"rn":"20780-74-9","mfcd":"MFCD00774354","mpLow":"199","mpHigh":"200"}},{"smiles":"BrCC1(=CC=C(C=C1)C=O)","solvent":"CDCl3","nucleus":"1H","names":["4-(bromomethyl)benzaldehyde","4-(Brommethyl)-benzaldehyd"],"ocl":{"idCode":"deTH`ICDRVUunh@I@@","coordinates":"!Bmwtw@gx@u{tw@c^Bmwvw@c_}"},"jcampURL":"./jcamp/157774.jdx","meta":{"mw":199.04658,"mf":"C8H7OBr","em":197.968026,"unsaturation":5,"rn":"51359-78-5","mfcd":"MFCD08271963","mpLow":"98","mpHigh":"101"}},{"smiles":"C1(=CC(=C(C=C1(C(O)=O))C=O)F)","solvent":"DMSO","nucleus":"1H","names":["4-Fluoro-3-formyl-benzoic","acid","4-Fluoro-3-formyl-benzoic acid","4-Fluor-3-formylbenzoesäure"],"ocl":{"idCode":"dcLL`AWPdDfYWyn`HFX@@","coordinates":"!BmxJwoWx@mwpA_{_|_hBH_S]|_`AwoP"},"jcampURL":"./jcamp/157780.jdx","ranges":[{"from":10.19,"to":10.290000000000001,"integration":1,"signals":[{"delta":10.24,"nbAtoms":1,"multiplicity":"s","atoms":[14],"diaIDs":["dklLPAdpf]dDfYfUYXHIbP@_iB@bUP"]}]},{"from":13.379999999999999,"to":13.48,"integration":1,"signals":[{"delta":13.43,"nbAtoms":1,"multiplicity":"m","atoms":[16],"diaIDs":["dklLPDtpfVdDfyg^FY``I`@_iB@bUP"]}]}],"meta":{"mw":168.1227,"mf":"C8H5O3F","em":168.022273,"unsaturation":6,"rn":"845885-90-7","mfcd":"MFCD06411555","mpLow":"152","mpHigh":"153"}},{"smiles":"C=1(C(=CC(=CC=1)CBr)OC2(=CC=CC=C2))","solvent":"CDCl3","nucleus":"1H","names":["1-(bromomethyl)-3-phenoxybenzene","1-(Brommethyl)-3-phenoxybenzol"],"ocl":{"idCode":"foAAB@N@qDee[yU`kNh@b@@@@@","coordinates":"!BJCspgR`|gg?pg_B]jMq^o?B]Wk|hwOB]|Ivhw@"},"jcampURL":"./jcamp/157786.jdx","meta":{"mw":263.13334,"mf":"C13H11OBr","em":261.999326,"unsaturation":8,"rn":"51632-16-7","mfcd":"MFCD01761658","bpLow":"112","bpHigh":118,"bpPressure":0.1}},{"smiles":"C1(=CC(=CC(C(=O)OC)=C1)CN).Cl","solvent":"DMSO","nucleus":"1H","names":["3-Aminomethylbenzoic","acid","methyl","ester","hydrochloride","3-Aminomethylbenzoic acid methyl ester hydrochloride","3-Aminomethylbenzoesäuremethylester Hydrochlorid"],"ocl":{"idCode":"dkND`Cc@bLBTRfRaeVh@J@@","coordinates":"!B?AhA_xc}MwuH@g_|@W~w@s]}_k}w`c_}"},"jcampURL":"./jcamp/157792.jdx","meta":{"mw":201.65228,"mf":"C9H12NO2Cl","em":201.055656,"unsaturation":4,"rn":"17841-68-8","mfcd":"MFCD04039173","mpLow":"179","mpHigh":"181"}},{"smiles":"C=2(C=C(C(C1(CCN(CC1)C(=O)OC(C)(C)C))=O)C=CC=2F)","solvent":"CDCl3","nucleus":"1H","names":["tert-butyl","4-(4-fluorobenzoyl)piperidine-1-carboxylate","tert-butyl 4-(4-fluorobenzoyl)piperidine-1-carboxylate","4-(4-Fluorbenzoyl)-piperidin-1-carbonsäure-tert.-butylester"],"ocl":{"idCode":"ff}ab@GBCDD`drnwJ{[UFV]@AMUTuTP@@","coordinates":"!BupM~_{\\Bm?tw_[_|m{tw@oy?bGvw__z??g~w?Wz?uwvHoWz?RKuW_PD?"},"jcampURL":"./jcamp/157798.jdx","meta":{"mw":307.36368,"mf":"C17H22NO3F","em":307.158372,"unsaturation":7,"rn":"160296-40-2","mfcd":"MFCD04114990","mpLow":"89","mpHigh":"91"}},{"smiles":"C=1(C(=C(C)C=C(C=1)Br)N)(N)","solvent":"CDCl3","nucleus":"1H","names":["5-Bromo-3-methylbenzene-1,2-diamine","5-Brom-3-methylbenzol-1,2-diamin"],"ocl":{"idCode":"deU@`FdLQIeYzz@Hh@@","coordinates":"!B]tKW`tD@}tKwPm]CpXCA@G_B"},"jcampURL":"./jcamp/157804.jdx","meta":{"mw":201.06646,"mf":"C7H9N2Br","em":199.994909,"unsaturation":4,"rn":"76153-06-5","mfcd":"MFCD06411036","mpLow":"63","mpHigh":"64"}},{"smiles":"N1(C(C)=C(N=N1)C(O)=O)(CC2(=CC=CC=C2))","solvent":"DMSO","nucleus":"1H","names":["1-Benzyl-5-methyl-1H-[1,2,3]triazole-4-carboxylic","acid"],"ocl":{"idCode":"f`qp`@BLxABS\\m{Jlx{sTmT@D@@@","coordinates":"!Bs\\}?LZrg@OyeGqh_FEL_y_y?bGvH?@D?bGvH?_y?"},"jcampURL":"./jcamp/157810.jdx","ranges":[{"from":2.4000000000000004,"to":2.5,"integration":3,"signals":[{"delta":2.45,"nbAtoms":3,"multiplicity":"s","atoms":[17,18,19],"diaIDs":["fhipb@DDExHIeIfYY_xTcNjhE`ahaB`C}HHADj`","fhipb@ARuxHIgHhhdcDimF\\tZ@`jVfH@GzPPBIU@","fhipb@ARuxHIgHhdhUDimJLtZ@BjVfH@GzPPBIU@"]}]},{"from":5.59,"to":5.6899999999999995,"integration":2,"signals":[{"delta":5.64,"nbAtoms":2,"multiplicity":"s","atoms":[20,21],"diaIDs":["fhipb@ARuxHIeIe]Y[zcMF`@jeib@A~dD@bUP","fhipb@ARuxHIgHhdhUDimJLtZ@BjVfH@GzPPBIU@"]}]}],"meta":{"mw":217.22734,"mf":"C11H11N3O2","em":217.085127,"unsaturation":8}},{"smiles":"C=1(C=CC(=CC=1)C=O)(CNC(=O)OC(C)(C)C)","solvent":"CDCl3","nucleus":"1H","names":["tert-butyl","N-(4-formylbenzyl)carbamate","tert-butyl N-(4-formylbenzyl)carbamate","N-(4-Formylbenzyl)-carbamidsäure-tert.-butylester"],"ocl":{"idCode":"fhqa`@L@PGHhdiEXdlkNZjj@BP@@","coordinates":"!B?h@H?C\\BbGvw_X`B?k?H@s_|m?w~`K\\BM?s~@K_|mwt"},"jcampURL":"./jcamp/157816.jdx","ranges":[{"from":1.3499999999999999,"to":1.45,"integration":9,"signals":[{"delta":1.4,"nbAtoms":9,"multiplicity":"s","atoms":[20,21,22,23,24,25,26,27,28],"diaIDs":["fdiab@AZMXDsdTTRRrTJdYr@`jVj`@GzPPBIU@","fdiab@D\\EDDsdTRbbVVdUTZjA`bjRDJ@Ot``DRj@","fdiab@HDiDDsdTTVTTbUr]zijBhBP@GzPPBIU@","fdiab@AXyDDsdRdQfRbRr]zjij@BP@GzPPBIU@"]}]},{"from":4.2725,"to":4.3875,"integration":2,"signals":[{"delta":4.33,"nbAtoms":2,"multiplicity":"d","atoms":[18,19],"diaIDs":["fdiab@EBMXDsdTTRRJTrdYr@`Zfj`@GzPPBIU@"],"js":[{"coupling":6,"multiplicity":"d"}]}]},{"from":4.890000000000001,"to":4.99,"integration":1,"signals":[{"delta":4.94,"nbAtoms":1,"multiplicity":"m","atoms":[17],"diaIDs":["fdiab@AZMXDsdTTRRrTJdYr@`jVj`@GzPPBIU@"]}]},{"from":7.319925,"to":7.440075,"integration":2,"signals":[{"delta":7.38,"nbAtoms":2,"multiplicity":"d","atoms":[29,30],"diaIDs":["fdiab@AXyDDsdRdQfRbRr]zjij@BP@GzPPBIU@"],"js":[{"coupling":8.06,"multiplicity":"d"}]}]},{"from":7.73,"to":7.83,"integration":2,"signals":[{"delta":7.78,"nbAtoms":2,"multiplicity":"m","atoms":[31,32],"diaIDs":["fdiab@AXyDDsdRdQfRbRr]zjij@BP@GzPPBIU@"]}]},{"from":9.87,"to":9.97,"integration":1,"signals":[{"delta":9.92,"nbAtoms":1,"multiplicity":"s","atoms":[33],"diaIDs":["fdiab@EHMXDrdwJzmm\\EL@ESUP@C}HHADj`"]}]}],"meta":{"mw":235.28198,"mf":"C13H17NO3","em":235.120844,"unsaturation":6,"rn":"156866-52-3","mfcd":"MFCD06659090","mpLow":"81","mpHigh":"84"}},{"smiles":"S1(C=2(N=CC=NC=2(C(=C1(C(=O)O))N)))","solvent":"DMSO","nucleus":"1H","names":["7-aminothieno[2,3-b]pyrazine-6-carboxylic","acid","7-aminothieno[2,3-b]pyrazine-6-carboxylic acid","7-Aminothieno[2,3-b]pyrazin-6-carbonsäure"],"ocl":{"idCode":"dk_D`LFUt@aJYeVRhShFBX`@@","coordinates":"!BZLpWs@AYE\\CjpE?eEO`T^MMhVW|GENW@"},"jcampURL":"./jcamp/157822.jdx","meta":{"mw":195.2017,"mf":"C7H5N3O2S","em":195.010247,"unsaturation":null,"rn":"56881-31-3","mfcd":"MFCD08271964","mpLow":"250"}},{"smiles":"C=1(C=CC(C=O)=CC=1CNC(OC(C)(C)C)=O)","solvent":"CDCl3","nucleus":"1H","names":["tert-butyl","3-formylbenzylcarbamate","tert-butyl 3-formylbenzylcarbamate","N-(3-Formylbenzyl)-carbamidsäure-tert.-butylester"],"ocl":{"idCode":"fhqa`@L@PGHhdiEXdh[NZjj@BP@@","coordinates":"!B@^|Xw^]]zLKgpac]?nCi_~]]Y|K~G~_]Y}w~gv\\by}t"},"jcampURL":"./jcamp/157828.jdx","ranges":[{"from":1.38,"to":1.48,"integration":9,"signals":[{"delta":1.43,"nbAtoms":9,"multiplicity":"s","atoms":[20,21,22,23,24,25,26,27,28],"diaIDs":["fdiab@ERMXDrdrl{mmTY@ASSUP@C}HHADj`","fdiab@EHMXDsdTtRTJTrdxJX@Jfj`@GzPPBIU@","fdiab@D\\EDDrdrsKmujMU@pQUIBE@GzPPBIU@","fdiab@HDiDDsdTTVTTbUa]zijBhBP@GzPPBIU@","fdiab@AXyDDsdRdQfRbRa]zjij@BP@GzPPBIU@"]}]},{"from":4.2924999999999995,"to":4.4075,"integration":2,"signals":[{"delta":4.35,"nbAtoms":2,"multiplicity":"d","atoms":[18,19],"diaIDs":["fdiab@ERMXDsdTTTRqTrdXJ@bFfj`@GzPPBIU@","fdiab@EBMXDrdsJ~mmLy@PMSUP@C}HHADj`"],"js":[{"coupling":6,"multiplicity":"d"}]}]},{"from":5.17,"to":5.27,"integration":1,"signals":[{"delta":5.22,"nbAtoms":1,"multiplicity":"s","atoms":[17],"diaIDs":["fdiab@AZMXDsdTTRVRTJdYr@`jVj`@GzPPBIU@"]}]},{"from":9.899999999999999,"to":10,"integration":1,"signals":[{"delta":9.95,"nbAtoms":1,"multiplicity":"s","atoms":[33],"diaIDs":["fdiab@AXyDDsdRdQfRbRa]zjij@BP@GzPPBIU@"]}]}],"meta":{"mw":235.28198,"mf":"C13H17NO3","em":235.120844,"unsaturation":6,"rn":"170853-04-0","mfcd":"MFCD06659091"}},{"smiles":"O1(C(=CC=C1C2(OCCO2))S(Cl)(=O)=O)","solvent":"CDCl3","nucleus":"1H","names":["5-(1,3-dioxolan-2-yl)furan-2-sulfonyl","chloride"],"ocl":{"idCode":"dg|JPDretHb@cHiCDehepg\\mMUTp@@","coordinates":"!BABldFs]}XAhXd~i`FJp@?fAeFBpZ{qaS@Ox"},"jcampURL":"./jcamp/157834.jdx","meta":{"mw":238.64658,"mf":"C7H7O5ClS","em":237.970272,"unsaturation":null}},{"smiles":"N1(CCNC1(=O))(CCN)","solvent":"CDCl3","nucleus":"1H","names":["1-(2-aminoethyl)imidazolidin-2-one","1-(2-Aminoethyl)imidazolidin-2-on"],"ocl":{"idCode":"digH@DpPRYgrYjjh@@","coordinates":"!Bw`CGcJclJnB_QTV`v~R_QP"},"jcampURL":"./jcamp/157840.jdx","meta":{"mw":129.16234,"mf":"C5H11N3O","em":129.090212,"unsaturation":2,"rn":"6281-42-1","mfcd":"MFCD00086348"}},{"smiles":"C=1(C(C)=C(Cl)C=C(F)C=1(S(Cl)(=O)=O))","solvent":"CDCl3","nucleus":"1H","names":["4-chloro-2-fluoro-5-methylbenzenesulfonyl","chloride"],"ocl":{"idCode":"dklDHDpHb@ci@xcHiCEEdiVVB@h@@","coordinates":"!BbBIdyM^BJDNHHbE?W`@h`rbC`S|AOvac"},"jcampURL":"./jcamp/157846.jdx","meta":{"mw":243.0847,"mf":"C7H5O2Cl2FS","em":241.937132,"unsaturation":null}},{"smiles":"C1(=CC=C2(N(C(=NC2(=C1))C)CC(O)=O))","solvent":"DMSO","nucleus":"1H","names":["(2-methyl-1H-benzimidazol-1-yl)acetic","acid"],"ocl":{"idCode":"dg}D@BdDrJYQQQH}IvuTC@P@@","coordinates":"!BPPAH_G]B`XBXSA]le^C@zUj`{yVtACSxPNd"},"jcampURL":"./jcamp/157852.jdx","meta":{"mw":190.2014,"mf":"C10H10N2O2","em":190.074228,"unsaturation":7}},{"smiles":"C=1(C=C3(C(=CC=1)N(CC(O)=O)C(CN2(CCOCC2))=N3))","solvent":"DMSO","nucleus":"1H","names":["[2-(morpholin-4-ylmethyl)-1H-benzimidazol-1-yl]acetic","acid"],"ocl":{"idCode":"fbmq`@BRlAFTfvYewm^RLyNVj`XHjjH@@","coordinates":"!B?`BH@k\\B?hChsF\\lyV@`fQi`{vWTaEPDfU?@fPPk{vVYWyg_{~T"},"jcampURL":"./jcamp/157858.jdx","meta":{"mw":275.30698,"mf":"C14H17N3O3","em":275.126992,"unsaturation":8}},{"smiles":"C=2(C=C1(N=C(N(CC(O)=O)C1=CC=2)C(F)(F)F))","solvent":"DMSO","nucleus":"1H","names":["[2-(trifluoromethyl)-1H-benzimidazol-1-yl]acetic","acid","[2-(trifluoromethyl)-1H-benzimidazol-1-yl]acetic acid","[2-(Trifluormethyl)-1H-benzimidazol-1-yl]essigsäure"],"ocl":{"idCode":"fhiPc@JL|DD`bPqHYEHXeDddipUgUSUA@p@@@","coordinates":"!BRCkuWw\\\\xAhZXAbS@OxXK@D?uDP`fTa}hIdtaOz?B@H"},"jcampURL":"./jcamp/157864.jdx","ranges":[{"from":5.2590125,"to":5.360987499999999,"integration":2,"signals":[{"delta":5.31,"nbAtoms":2,"multiplicity":"d","atoms":[17,18],"diaIDs":["fdyP``FRCDDrZPmHNdLbbRfRRdUeNBe@DMUTq@@RB@QJh","fdyP``FJCDDsZP]H^dDfUnUzZgAJ`BJjjXP@_iA@HeT"],"js":[{"coupling":0.79,"multiplicity":"d"}]}]},{"from":13.52,"to":13.620000000000001,"integration":1,"signals":[{"delta":13.57,"nbAtoms":1,"multiplicity":"m","atoms":[23],"diaIDs":["fdyP``JJa`DrzP}HAdDemfY^dRkQij`XJb@@_iA@HeT"]}]}],"meta":{"mw":244.17158,"mf":"C10H7N2O2F3","em":244.045962,"unsaturation":7,"rn":"313241-14-4","mfcd":"MFCD00994711","mpLow":"248"}},{"smiles":"C=2(C=C1(N=C(C(F)(F)F)N(CCCC(O)=O)C1=CC=2))","solvent":"DMSO","nucleus":"1H","names":["4-[2-(trifluoromethyl)-1H-benzimidazol-1-yl]butanoic","acid","4-[2-(trifluoromethyl)-1H-benzimidazol-1-yl]butanoic acid","4-[2-(Trifluormethyl)-1H-benzimidazol-1-yl]buttersäure"],"ocl":{"idCode":"flePc@JLbdD`bPqHYEHXeDddbipUgUSUAAS@@@","coordinates":"!BRKhMg{_lxIijxIaS@@Gh[HD?ULP`VT`ChEgTQ@D?rOtA_xaB"},"jcampURL":"./jcamp/157870.jdx","meta":{"mw":272.22534,"mf":"C12H11N2O2F3","em":272.077262,"unsaturation":7,"rn":"876728-42-6","mfcd":"MFCD07397470","mpLow":"143","mpHigh":"145"}},{"smiles":"C=2(C=C1(N=C(N(C1=CC=2)CCCC(O)=O)C))","solvent":"DMSO","nucleus":"1H","names":["4-(2-methyl-1H-benzimidazol-1-yl)butanoic","acid","4-(2-methyl-1H-benzimidazol-1-yl)butanoic acid","4-(2-Methyl-1H-benzimidazol-1-yl)buttersäure"],"ocl":{"idCode":"f`qP`@FZ@cHideEEDcKSoMUTC@P@@","coordinates":"!BYd@Pzolt?`Bw@ox@FBsgKFU`HIgjhA}euHQTALBY"},"jcampURL":"./jcamp/157876.jdx","meta":{"mw":218.25516,"mf":"C12H14N2O2","em":218.105528,"unsaturation":7,"rn":"115444-73-0","mfcd":"MFCD00879013","mpLow":"234","mpHigh":"238"}},{"smiles":"C3(=CC=C2(C(C1(=C(CCCC1)N2))=C3))(C(=O)O)","solvent":"DMSO","nucleus":"1H","names":["6,7,8,9-Tetrahydro-5h-carbazole-3-carboxylic","acid","6,7,8,9-Tetrahydro-5h-carbazole-3-carboxylic acid","6,7,8,9-Tetrahydro-5H-carbazole-3-carbonsäure"],"ocl":{"idCode":"f`i``@E@PdwJvvoAJt{sP@TuQP@@","coordinates":"!B?g~w_Ta}b@K~_ta}bGu~_vCjXFTlYsKP`Dx@SmIP"},"jcampURL":"./jcamp/157882.jdx","ranges":[{"from":1.773875,"to":1.886125,"integration":1,"signals":[{"delta":1.83,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":4.9,"multiplicity":"d"}]}]},{"from":2.6300000000000003,"to":2.73,"integration":1,"signals":[{"delta":2.68,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":7.2293375,"to":7.3506625,"integration":1,"signals":[{"delta":7.29,"nbAtoms":1,"multiplicity":"d","atoms":[19],"diaIDs":["fhy`b@H^BBYRYfUW~HrQmVjA`hih`@_iA@HeT"],"js":[{"coupling":8.53,"multiplicity":"d"}]}]},{"from":7.5775625,"to":7.702437499999999,"integration":1,"signals":[{"delta":7.64,"nbAtoms":1,"multiplicity":"dd","atoms":[18],"diaIDs":["fhy`b@MBdBYrJJJJIJMIbmF|FBBXfjJ@A~dD@bUP"],"js":[{"coupling":1.58,"multiplicity":"d"},{"coupling":8.37,"multiplicity":"d"}]}]},{"from":7.9690125,"to":8.0709875,"integration":1,"signals":[{"delta":8.02,"nbAtoms":1,"multiplicity":"d","atoms":[17],"diaIDs":["fhy`b@BV\\BYRYeYWeYK`oA``hjZa`@_iA@HeT"],"js":[{"coupling":0.79,"multiplicity":"d"}]}]},{"from":11,"to":11.100000000000001,"integration":1,"signals":[{"delta":11.05,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]},{"from":12.27,"to":12.370000000000001,"integration":1,"signals":[{"delta":12.32,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]}],"meta":{"mw":215.25122,"mf":"C13H13NO2","em":215.094629,"unsaturation":8,"rn":"36729-27-8","mfcd":"MFCD00458819","mpLow":"266","mpHigh":"268"}},{"smiles":"C1(=CC=C2(NC(=C(C2(=C1))C)C))(C(=O)O)","solvent":"DMSO","nucleus":"1H","names":["2,3-dimethyl-1H-indole-5-carboxylic","acid","2,3-dimethyl-1H-indole-5-carboxylic acid","2,3-Dimethyl-1H-indol-5-carbonsäure"],"ocl":{"idCode":"dg~D@EADfyVv~E]Z@Bfb@@","coordinates":"!B?g~w_Xa}R@K~_xa}bGu~_vCjXFTlYyi`@Gx"},"jcampURL":"./jcamp/157888.jdx","meta":{"mw":189.21334,"mf":"C11H11NO2","em":189.078979,"unsaturation":7,"rn":"14844-73-6","mfcd":"MFCD00464053","mpLow":"239","mpHigh":"242"}},{"smiles":"C1(=C(C(O)=O)C=C2(NC(=C(C2(=C1))C)C))","solvent":"DMSO","nucleus":"1H","names":["2,3-dimethyl-1H-indole-6-carboxylic","acid","2,3-dimethyl-1H-indole-6-carboxylic acid","2,3-Dimethyl-1H-indol-6-carbonsäure"],"ocl":{"idCode":"dg~D@AADfyVu^e]Z@Hja@@","coordinates":"!B?`Bw@h`BbGw~@Hc|R@I`YPD@kAa`z`A~ff@"},"jcampURL":"./jcamp/157894.jdx","meta":{"mw":189.21334,"mf":"C11H11NO2","em":189.078979,"unsaturation":7,"rn":"103986-06-7","mfcd":"MFCD06799503","mpLow":"150"}},{"smiles":"C2(=C(N=C(N1(CCNCC1))C=N2)C)","solvent":"CDCl3","nucleus":"1H","names":["2-methyl-6-piperazin-1-ylpyrazine","2-Methyl-6-piperazin-1-ylpyrazin"],"ocl":{"idCode":"dk\\`@@rSrQQQQEZitp`jJb@@","coordinates":"!BMpKH@c]}?`C~`Da}?k|w@dbBuwtw_S^B"},"jcampURL":"./jcamp/157900.jdx","meta":{"mw":178.23816,"mf":"C9H14N4","em":178.121846,"unsaturation":5,"rn":"51047-59-7","mfcd":"MFCD08272850","mpLow":"49","mpHigh":"51"}},{"smiles":"C=2(N=CC(N1(CCCNCC1))=NC=2C)","solvent":"CDCl3","nucleus":"1H","names":["1-(6-methylpyrazin-2-yl)-1,4-diazepane"],"ocl":{"idCode":"dg|`@@rSrQQQQEYUIvDEQUD@@","coordinates":"!BMpIH@c]}_`C~`Da}kk}ggDbBNrooI]|v]Z|"},"jcampURL":"./jcamp/157906.jdx","ranges":[{"from":1.82,"to":1.9200000000000002,"integration":2,"signals":[{"delta":1.87,"nbAtoms":2,"multiplicity":"m","atoms":[25,26],"diaIDs":["foAHB@DTdXDrdrk]kLDZuUU@AQBE@GzPPBIU@","foAHB@HLdXDrdrj|kLxZuUU@AP@C}HHADj`"]}]},{"from":2.27,"to":2.3699999999999997,"integration":3,"signals":[{"delta":2.32,"nbAtoms":3,"multiplicity":"s","atoms":[16,17,18],"diaIDs":["foAHB@D\\TXDsdTTRbRQdeFmUTE@TPaPA~dD@bUP","foAHB@BTdXDsdTRTRaRgAFmUUP@TPaPA~dD@bUP"]}]},{"from":2.7800000000000002,"to":2.88,"integration":1,"signals":[{"delta":2.83,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":2.96,"to":3.0599999999999996,"integration":1,"signals":[{"delta":3.01,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":3.6700000000000004,"to":3.77,"integration":1,"signals":[{"delta":3.72,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]}],"meta":{"mw":192.26504,"mf":"C10H16N4","em":192.137496,"unsaturation":5}},{"smiles":"C(C1(=CC=CN=C1))(=N)N.Cl","solvent":"DMSO","nucleus":"1H","names":["pyridine-3-carboxamidine","hydrochloride","0.5","hydrate","pyridine-3-carboxamidine hydrochloride 0.5 hydrate","Pyridin-3-carboximidamid Hemihydrat Hydrochlorid"],"ocl":{"idCode":"deg@`HFPbDFUnk`BF@@","coordinates":"!BQbzw?Hc|?`C~@K\\Bb@K~@K]}"},"jcampURL":"./jcamp/157912.jdx","meta":{"mw":157.60352,"mf":"C6H8N3Cl","em":157.040674,"unsaturation":4,"rn":"871825-82-0","mfcd":"MFCD00054326","mpLow":"188","mpHigh":"190"}},{"smiles":"S(CC1(=CC=C(C=C1)C(F)(F)F))(Cl)(=O)=O","solvent":"CDCl3","nucleus":"1H","names":["[4-(trifluoromethyl)phenyl]methanesulfonyl","chloride","[4-(trifluoromethyl)phenyl]methanesulfonyl chloride","[4-(Trifluormethyl)-phenyl]-methansulfonylchlorid"],"ocl":{"idCode":"do|DhDpHb@`yByAyCHiBhdliIVV`@j`@@","coordinates":"!BROtw_Pa}BHIH@pc|?g?H?Pa}?g}HoT`B?k}zh@"},"jcampURL":"./jcamp/157918.jdx","meta":{"mw":258.64664,"mf":"C8H6O2ClF3S","em":257.972911,"unsaturation":null,"rn":"163295-75-8","mfcd":"MFCD01631932","mpLow":"104","mpHigh":"106"}},{"smiles":"S(CC1(=C(F)C=CC=C1))(=O)(=O)Cl","solvent":"CDCl3","nucleus":"1H","names":["(2-fluorophenyl)methanesulfonyl","chloride","(2-fluorophenyl)methanesulfonyl chloride","(2-Fluorphenyl)-methansulfonylchlorid"],"ocl":{"idCode":"dcLDpDpHb@`YCHiBhhlnrtD@@@","coordinates":"!BtCqc\\KpO\\CqpP?y?\\CpO`wBCBDLHo@"},"jcampURL":"./jcamp/157924.jdx","meta":{"mw":208.63964,"mf":"C7H6O2ClFS","em":207.976105,"unsaturation":null,"rn":"24974-71-8","mfcd":"MFCD04117455","mpLow":"55","mpHigh":"56"}},{"smiles":"O1(C(C)=CC(CN)=N1)","solvent":"CDCl3","nucleus":"1H","names":["(5-methyl-3-isoxazolyl)methylamine","(5-Methyl-3-isoxazolyl)-methylamin"],"ocl":{"idCode":"daEH@HxLdRbNERuP@@","coordinates":"!ByrshKNj`yZA`yULX_sD"},"jcampURL":"./jcamp/157930.jdx","ranges":[{"from":2.2790125,"to":2.3809875000000003,"integration":3,"signals":[{"delta":2.33,"nbAtoms":3,"multiplicity":"d","atoms":[9,10,11],"diaIDs":["dieH`JG@fTeevfjZi@GzP`HeT"],"js":[{"coupling":0.79,"multiplicity":"d"}]}]},{"from":3.7600000000000002,"to":3.86,"integration":2,"signals":[{"delta":3.81,"nbAtoms":2,"multiplicity":"s","atoms":[12,13],"diaIDs":["dieH`DI`fTfy]njZZbJ@_iB@bUP"]}]},{"from":5.8394125,"to":5.9405874999999995,"integration":1,"signals":[{"delta":5.89,"nbAtoms":1,"multiplicity":"d","atoms":[8],"diaIDs":["dieH`BE`fTfYlfiZj@GzP`HeT"],"js":[{"coupling":0.47,"multiplicity":"d"}]}]}],"meta":{"mw":112.13152,"mf":"C5H8N2O","em":112.063663,"unsaturation":3,"rn":"154016-48-5","mfcd":"MFCD02681995","bpLow":"75","bpHigh":76,"bpPressure":0.4}},{"smiles":"C1(CN(CC1)C2(=NC=CC=C2CN))","solvent":"CDCl3","nucleus":"1H","names":["(2-pyrrolidin-1-ylpyrid-3-yl)methylamine"],"ocl":{"idCode":"dk_@@@ptiefwhUtHJJh`@","coordinates":"!BmpIH@c]}?`C~`Gz?GuiH@c\\B[qTSYs]}"},"jcampURL":"./jcamp/157936.jdx","meta":{"mw":177.2501,"mf":"C10H15N3","em":177.126597,"unsaturation":5}},{"smiles":"C1(=C(C=C2(N(C=CC2(=C1))C))Br)","solvent":"CDCl3","nucleus":"1H","names":["6-bromo-1-methyl-1H-indole","6-Brom-1-methyl-1H-indol"],"ocl":{"idCode":"dmN@`FCDRYVykaV@HjD@@","coordinates":"!BR@IH__x@R@IH@fAe?`@lFAkoXAh"},"jcampURL":"./jcamp/157942.jdx","meta":{"mw":210.07352,"mf":"C9H8NBr","em":208.98401,"unsaturation":6,"rn":"125872-95-9","mfcd":"MFCD08543444"}},{"smiles":"C1(=CC=C2(C(=C1)N=CC=N2))(C#C)","solvent":"CDCl3","nucleus":"1H","names":["6-ethynylquinoxaline","6-Ethinylchinoxalin"],"ocl":{"idCode":"dcm@@@[IEDhbmSCH@@E`@@","coordinates":"!BMwuHO_z?MxI~_ta}M?wW_]\\BMpJw@`"},"jcampURL":"./jcamp/157948.jdx","meta":{"mw":154.17164,"mf":"C10H6N2","em":154.053098,"unsaturation":9,"rn":"442517-33-1","mfcd":"MFCD08435845","mpLow":"98"}},{"smiles":"C1(=CC=CC=C1(CN))(N2(CCCC2))","solvent":"CDCl3","nucleus":"1H","names":["(2-pyrrolidin-1-ylphenyl)methylamine"],"ocl":{"idCode":"dk]@@@OIHhdhbfy]jBbB`@@","coordinates":"!BMwuN`CAMMpK~_rBfuHPw__z@Mww~_s\\B"},"jcampURL":"./jcamp/157954.jdx","meta":{"mw":176.26204,"mf":"C11H16N2","em":176.131348,"unsaturation":5}},{"smiles":"C1(=CC=CC2(=C1C=C(S2)Br))","solvent":"CDCl3","nucleus":"1H","names":["2-bromobenzo[b]thiophene","2-Brombenzo[b]thiophen"],"ocl":{"idCode":"det@P@qDBDfUUJaff`@@@","coordinates":"!BXNhXTqi`FBp@?lAYeHRTQDBY"},"jcampURL":"./jcamp/157960.jdx","meta":{"mw":213.0977,"mf":"C8H5BrS","em":211.929531,"unsaturation":null,"rn":"5394-13-8","mfcd":"MFCD08435846"}},{"smiles":"C=2(C1(=C(C=CN1C)C(N=C=O)=CC=2))","solvent":"CDCl3","nucleus":"1H","names":["4-isocyanato-1-methyl-1H-indole","4-Isocyanat-1-methyl-1H-indol"],"ocl":{"idCode":"dk]H@DdDeYegEYuXBHX`@","coordinates":"!BbOqH_PE?ROuw?Wy?XNk~OvBem{tlivj?"},"jcampURL":"./jcamp/157966.jdx","ranges":[{"from":3.7600000000000002,"to":3.86,"integration":3,"signals":[{"delta":3.81,"nbAtoms":3,"multiplicity":"s","atoms":[18,19,20],"diaIDs":["dg}H`DVpfTefU{zz]j`PaX@GzP`HeT"]}]}],"meta":{"mw":172.18652,"mf":"C10H8N2O","em":172.063663,"unsaturation":8,"rn":"887922-92-1","mfcd":"MFCD08690262","bpLow":"85","bpHigh":86,"bpPressure":0.08}},{"smiles":"S1(C=2(C=CC=CC=2(C(=C1)C(CBr)=O)))","solvent":"CDCl3","nucleus":"1H","names":["1-benzo[b]thiophen-3-yl-2-bromoethan-1-one","1-Benzo[b]thiophen-3-yl-2-bromethan-1-on"],"ocl":{"idCode":"dk\\HPLCDdHRVye_itzZP`H@@","coordinates":"!BKF\\@SmKPKF\\@?nV_za}TAAbSpIe@fURD"},"jcampURL":"./jcamp/157972.jdx","meta":{"mw":255.13458,"mf":"C10H7OBrS","em":253.940096,"unsaturation":null,"rn":"26167-45-3","mfcd":"MFCD00176410","mpLow":"138","mpHigh":"139"}},{"smiles":"S2(C(=CC=C2(C=1(OC=CC=1)))CO)","solvent":"CDCl3","nucleus":"1H","names":["[5-(2-furyl)thien-2-yl]methanol"],"ocl":{"idCode":"dclD`Nd@cIEEEBdUKmRtuR@@","coordinates":"!BFBsgsBBEyZAjXI~efLqjG{nTzEL@_`"},"jcampURL":"./jcamp/157978.jdx","meta":{"mw":180.22652,"mf":"C9H8O2S","em":180.0245,"unsaturation":null}},{"smiles":"S2(C(=CC=C2(C=1(OC=CC=1)))CNC)","solvent":"CDCl3","nucleus":"1H","names":["N-{[5-(2-furyl)thien-2-yl]methyl}-N-methylamine","N-{[5-(2-Furyl)thien-2-yl]methyl-N-methylamin"],"ocl":{"idCode":"dk^H`Ix@cIEEEBdbi]jVfjd@@","coordinates":"!BFBsgsBBEyZAjXI~efLqjG{nTzEL@_a~e"},"jcampURL":"./jcamp/157984.jdx","meta":{"mw":193.26934,"mf":"C10H11NOS","em":193.056134,"unsaturation":null,"rn":"869901-16-6","mfcd":"MFCD08690272"}},{"smiles":"N1(CC(CN)OCC1)(CC2(=CC=CC=C2))","solvent":"CDCl3","nucleus":"1H","names":["(4-benzyl-1,4-oxazinan-2-yl)methylamine","(4-Benzyl-1,4-oxazinan-2-yl)-methylamin"],"ocl":{"idCode":"foAQ@@F\\@eLk{JtYYuUUP@P@@","coordinates":"!BmwvH?_y?mpK~oxc}?hC~o?A}?k~H?Hc}RKvH?@"},"jcampURL":"./jcamp/157990.jdx","meta":{"mw":206.28792,"mf":"C12H18N2O","em":206.141913,"unsaturation":5,"rn":"110859-47-7","mfcd":"MFCD02682010","bpLow":"120","bpHigh":122,"bpPressure":0.5}},{"smiles":"S1(C=CC(=C1)C=2(C=C(C=CC=2)CN))","solvent":"CDCl3","nucleus":"1H","names":["(3-thien-3-ylphenyl)methylamine","(3-Thien-3-ylphenyl)methylamin"],"ocl":{"idCode":"dk^@`C@HrQIZIJGBeZV@Bh@@","coordinates":"!BO|ebmte_Fqnw?[\\B?g~w_[_}_c|w@c]}"},"jcampURL":"./jcamp/157996.jdx","meta":{"mw":189.28134,"mf":"C11H11NS","em":189.061219,"unsaturation":null,"rn":"138139-99-8","mfcd":"MFCD08690276","mpLow":"80"}},{"smiles":"N1(N=C(C)C=C1(C=O))(C)","solvent":"CDCl3","nucleus":"1H","names":["1,3-dimethyl-1H-pyrazole-5-carbaldehyde","1,3-Dimethyl-1H-pyrazol-5-carboxaldehyd"],"ocl":{"idCode":"dieH@LhLbTTQkffjP@","coordinates":"!BABm`FabSzf@XkOy?@OxlF@"},"jcampURL":"./jcamp/158002.jdx","ranges":[{"from":2.22,"to":2.32,"integration":3,"signals":[{"delta":2.27,"nbAtoms":3,"multiplicity":"s","atoms":[14,15,16],"diaIDs":["deUH`DrPfTeegijiZX@_iB@bUP","deUH`BY@f\\bfbbKCMMT`C}HPDRj@"]}]},{"from":4.0200000000000005,"to":4.12,"integration":3,"signals":[{"delta":4.07,"nbAtoms":3,"multiplicity":"s","atoms":[11,12,13],"diaIDs":["deUH`LjPfTeeWijZZX@_iB@bUP","deUH`DrPfTeegijiZX@_iB@bUP"]}]},{"from":6.57,"to":6.67,"integration":1,"signals":[{"delta":6.62,"nbAtoms":1,"multiplicity":"s","atoms":[10],"diaIDs":["deUH`LjPfTeeWijZZX@_iB@bUP"]}]},{"from":9.7,"to":9.8,"integration":1,"signals":[{"delta":9.75,"nbAtoms":1,"multiplicity":"s","atoms":[9],"diaIDs":["deUH`BZPfTfYeIijZX@_iB@bUP"]}]}],"meta":{"mw":124.14252,"mf":"C6H8N2O","em":124.063663,"unsaturation":4,"rn":"25016-09-5","mfcd":"MFCD02681907"}},{"smiles":"C=1(C(=C(C=CC=1)CN2(CCOCC2))C=O)","solvent":"CDCl3","nucleus":"1H","names":["2-(morpholinomethyl)benzaldehyde","2-(Morpholinomethyl)-benzaldehyd"],"ocl":{"idCode":"foA``@I@]dRbbRLRWAV\\pDEUQ@@@","coordinates":"!BRGw~ota}Mww~_t`B?g~w_Ta}?k}H?Da}bGuH@`"},"jcampURL":"./jcamp/158008.jdx","meta":{"mw":205.2561,"mf":"C12H15NO2","em":205.110279,"unsaturation":6,"rn":"736991-21-2","mfcd":"MFCD07782412","mpLow":"67","mpHigh":"68"}},{"smiles":"C=1(C(=C(C=CC=1)CN2(CCOCC2))CO)","solvent":"CDCl3","nucleus":"1H","names":["[2-(morpholinomethyl)phenyl]methanol","[2-(Morpholinomethyl)phenyl]methanol"],"ocl":{"idCode":"foA``@J@\\eJzsJdhZuUTAAP@@","coordinates":"!BMww~`C\\BmpK~`C\\BMwtw@oy?Mww~`K]}?g|w@`"},"jcampURL":"./jcamp/158014.jdx","meta":{"mw":207.27198,"mf":"C12H17NO2","em":207.125929,"unsaturation":5,"rn":"91271-63-5","mfcd":"MFCD03211251","mpLow":"59"}},{"smiles":"N1(N=C(C)C=C1(CN))(C)","solvent":"CDCl3","nucleus":"1H","names":["(1,3-dimethyl-1H-pyrazol-5-yl)methylamine"],"ocl":{"idCode":"dig@@@`\\dTTUrijjP@","coordinates":"!BYyOeXF^l?g}??bpXGvU{U@"},"jcampURL":"./jcamp/158020.jdx","meta":{"mw":125.17434,"mf":"C6H11N3","em":125.095297,"unsaturation":3}},{"smiles":"C=1(C=NC(=CC=1)OC2(=CC=C(C=C2)CO))","solvent":"CDCl3","nucleus":"1H","names":["[4-(pyrid-2-yloxy)phenyl]methanol","[4-(Pyrid-2-yloxy)-phenyl]-methanol"],"ocl":{"idCode":"foA``@L@]dbbbRRqPmJMP@@AP@@@","coordinates":"!BB@Nw?X`B?g|A_{_|bOvH_[]}]ww~_w_|mwvw?@"},"jcampURL":"./jcamp/158026.jdx","meta":{"mw":201.22434,"mf":"C12H11NO2","em":201.078979,"unsaturation":8,"rn":"194017-70-4","mfcd":"MFCD08690278"}},{"smiles":"C=1(C=CC(=NC=1)OC2(=CC=C(C=C2)C#N))","solvent":"CDCl3","nucleus":"1H","names":["4-(pyridin-2-yloxy)benzonitrile"],"ocl":{"idCode":"foAQ@@LNAdbbbRRqPmJMP@@AX@@@","coordinates":"!Br@MwOPE?|HJAou]|r@OHPw\\}]}vH`m]|mstw_P"},"jcampURL":"./jcamp/158032.jdx","meta":{"mw":196.20852,"mf":"C12H8N2O","em":196.063663,"unsaturation":10}},{"smiles":"O1(C(=CC(=C1C=2(C=CC=CC=2))C=O)C)","solvent":"CDCl3","nucleus":"1H","names":["5-methyl-2-phenyl-3-furaldehyde","5-Methyl-2-phenyl-3-furancarboxaldehyd"],"ocl":{"idCode":"dg|D@@iIYge^nNvZdHB@@","coordinates":"!BPDzlIzUo`OyXd}_}zf|w`oy?DFWW_[]}?g|"},"jcampURL":"./jcamp/158038.jdx","ranges":[{"from":2.3190125,"to":2.4209875000000003,"integration":3,"signals":[{"delta":2.37,"nbAtoms":3,"multiplicity":"d","atoms":[18,19,20],"diaIDs":["foA@b@NNALiLrsm{IJuAAIUH`@RB@QJh","foA@b@LZALiKJkJ}FV]TuPHB@@RB@QJh"],"js":[{"coupling":0.79,"multiplicity":"d"}]}]},{"from":6.44,"to":6.54,"integration":1,"signals":[{"delta":6.49,"nbAtoms":1,"multiplicity":"m","atoms":[15],"diaIDs":["foA@b@ANALiLk]l}NJu@DSUH`@RB@QJh"]}]},{"from":10,"to":10.100000000000001,"integration":1,"signals":[{"delta":10.05,"nbAtoms":1,"multiplicity":"s","atoms":[14],"diaIDs":["foA@b@FRALyEEEDcLdQegTmT`A@@Ot``DRj@"]}]}],"meta":{"mw":186.2094,"mf":"C12H10O2","em":186.06808,"unsaturation":8,"rn":"157836-53-8","mfcd":"MFCD08690281","bpLow":"120","bpHigh":124,"bpPressure":0.45}},{"smiles":"C=1(C=CC=CC=1OCCN(C)C)(C=O)","solvent":"CDCl3","nucleus":"1H","names":["2-[2-(dimethylamino)ethoxy]benzaldehyde","2-[2-(Dimethylamino)ethoxy]benzaldehyd"],"ocl":{"idCode":"dg^D@MBdefU}ne``bj@@","coordinates":"!BbOtA_xc}mwvH@`E?@W~H?W]}b@JH?X`B@W|"},"jcampURL":"./jcamp/158044.jdx","meta":{"mw":193.2451,"mf":"C11H15NO2","em":193.110279,"unsaturation":5,"rn":"15182-06-6","mfcd":"MFCD08146610"}},{"smiles":"S1(C(=CC=C1)C=O)","solvent":"CDCl3","nucleus":"1H","names":["thiophene-2-carbaldehyde"],"ocl":{"idCode":"gOqHF@aJY}ZYX@","coordinates":"!Bm?pH@ox@mwu~@K]|"},"jcampURL":"./jcamp/158050.jdx","ranges":[{"from":7.0995375,"to":7.2204625,"integration":1,"signals":[{"delta":7.16,"nbAtoms":1,"multiplicity":"dd","atoms":[10],"diaIDs":["daDHPDBYHHR[e[iii@GzP`HeT"],"js":[{"coupling":4.74,"multiplicity":"d"},{"coupling":3.63,"multiplicity":"d"}]}]},{"from":7.6617,"to":7.7963125,"integration":2,"signals":[{"delta":7.72,"nbAtoms":1,"multiplicity":"ddd","atoms":[7],"diaIDs":["daDHPNBYPHRYWJjZe@GzP`HeT"],"js":[{"coupling":0.95,"multiplicity":"d"},{"coupling":4.74,"multiplicity":"d"},{"coupling":0.95,"multiplicity":"d"}]},{"delta":7.74,"nbAtoms":1,"multiplicity":"dd","atoms":[8],"diaIDs":["daDHPNBYHHRYgIijV@GzP`HeT"],"js":[{"coupling":1.26,"multiplicity":"d"},{"coupling":3.79,"multiplicity":"d"}]}]},{"from":9.828425000000001,"to":9.931575,"integration":1,"signals":[{"delta":9.88,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":1.26,"multiplicity":"d"}]}]}],"meta":{"mw":112.15176,"mf":"C5H4OS","em":111.998285,"unsaturation":null}},{"smiles":"C=1(C=CC=CC=1OCCN(C)C)(N)","solvent":"CDCl3","nucleus":"1H","names":["2-[2-(dimethylamino)ethoxy]aniline","2-[2-(Dimethylamino)ethoxy]anilin"],"ocl":{"idCode":"dkmH@FdDiee~EZB`b`@@","coordinates":"!BmwvH?[_|@W~H@gx@mwuw_Xc}@W~H@`E?"},"jcampURL":"./jcamp/158056.jdx","meta":{"mw":180.25004,"mf":"C10H16N2O","em":180.126263,"unsaturation":4,"rn":"1202-00-2","mfcd":"MFCD08144113","mpLow":"37","mpHigh":"40"}},{"smiles":"C=1(C=CC=CC=1OCCN(C)C)(C#N)","solvent":"CDCl3","nucleus":"1H","names":["2-[2-(dimethylamino)ethoxy]benzonitrile","2-[2-(Dimethylamino)ethoxy]benzonitril"],"ocl":{"idCode":"dg]H@ITDieeWav`hKJ@@","coordinates":"!BmwuH?[_|@[~H@gz@m{vw_Tc}_`@Aox`B@[|"},"jcampURL":"./jcamp/158062.jdx","meta":{"mw":190.24516,"mf":"C11H14N2O","em":190.110613,"unsaturation":6,"rn":"206261-63-4","mfcd":"MFCD08690291"}},{"smiles":"C=1(C=CC=CC=1OCCN(C)C)(CNC)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-2-[2-(dimethylamino)ethoxy]benzylamine"],"ocl":{"idCode":"do}H@ItDieeWlUhHbJh@@","coordinates":"!BmwvH?[_|@W~H@k]}_`Aw_Xc}@W~w?H`B@W}~@@"},"jcampURL":"./jcamp/158068.jdx","meta":{"mw":208.3038,"mf":"C12H20N2O","em":208.157563,"unsaturation":4}},{"smiles":"C2(=CC=CC(OC1(=CC=C(C=C1)CN))=C2).Cl","solvent":"DMSO","nucleus":"1H","names":["(4-phenoxyphenyl)methylamine","hydrochloride","(4-phenoxyphenyl)methylamine hydrochloride","(4-Phenoxyphenyl)methylamin Hydrochlorid"],"ocl":{"idCode":"f`aaB@OPADHLsJkHvkT@@@T@@@","coordinates":"!B?dhwo\\a}?k|w`lbB@W?Wo]^}rGwH_S^B?k?Wo]^B"},"jcampURL":"./jcamp/158074.jdx","meta":{"mw":235.71316,"mf":"C13H14NOCl","em":235.076391,"unsaturation":7,"rn":"169944-04-1","mfcd":"MFCD08690295","mpLow":"241","mpHigh":"243"}},{"smiles":"C=1(C(=CC=C(CO)C=1)CN2(CCCC2))","solvent":"CDCl3","nucleus":"1H","names":["[4-(pyrrolidin-1-ylmethyl)phenyl]methanol"],"ocl":{"idCode":"dg~H@IAIYWVUnNz@Bjh`@","coordinates":"!BROvH_Ox@bGuH@d`BRGtH_Ha}LCJNouR{pId"},"jcampURL":"./jcamp/158080.jdx","meta":{"mw":191.27298,"mf":"C12H17NO","em":191.131014,"unsaturation":5}},{"smiles":"S1(C(B(O)O)=CC=C1)","solvent":"DMSO","nucleus":"1H","names":["2-thienylboronic","acid"],"ocl":{"idCode":"daDDPFx@`jAJY{Jifh@@","coordinates":"!BE|qhsNk@W~Wep@\\TVW|"},"jcampURL":"./jcamp/158086.jdx","meta":{"mw":127.9587,"mf":"C4H5O2BS","em":128.01033,"unsaturation":null}},{"smiles":"C=1(C(=CC=C(C(OC)=O)C=1)CN2(CCCC2))","solvent":"CDCl3","nucleus":"1H","names":["methyl","4-(pyrrolidin-1-ylmethyl)benzoate"],"ocl":{"idCode":"f`q``@M@PdrvnlhiN|u@AUTP@@","coordinates":"!B@P@w?Ha|mww~@Ha}R@IH@da}BGrH_S@rck}Tn|BY"},"jcampURL":"./jcamp/158092.jdx","meta":{"mw":219.28298,"mf":"C13H17NO2","em":219.125929,"unsaturation":6}},{"smiles":"C(N1(CCCC1))C=2(C=C(C=CC=2)CO)","solvent":"CDCl3","nucleus":"1H","names":["[3-(pyrrolidin-1-ylmethyl)phenyl]methanol","[3-(Pyrrolidin-1-ylmethyl)-phenyl]-methanol"],"ocl":{"idCode":"dg~H@ICHeDeBhdwG]@AUTP@@","coordinates":"!BbHKH?XbB@W?H@tc}@[~H@lc}LKKNO}R{HEd"},"jcampURL":"./jcamp/158098.jdx","meta":{"mw":191.27298,"mf":"C12H17NO","em":191.131014,"unsaturation":5,"rn":"91271-59-9","mfcd":"MFCD08690300"}},{"smiles":"C(N1(CCCC1))C=2(C=C(CN)C=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["[3-(1-pyrrolidinylmethyl)phenyl]methanamine"],"ocl":{"idCode":"dg}@@@oIHdcDeBUKmUP@U@@@","coordinates":"!BLKKNO}_|MKl`V[]}uwpAo{^}m{tA_}_|m{t"},"jcampURL":"./jcamp/158104.jdx","meta":{"mw":190.28892,"mf":"C12H18N2","em":190.146998,"unsaturation":5}},{"smiles":"C=2(C(CN1(C=CC=N1))=CC=C(C=O)C=2)","solvent":"CDCl3","nucleus":"1H","names":["4-(1H-pyrazol-1-ylmethyl)benzaldehyde","4-(1H-Pyrazol-1-ylmethyl)benzaldehyd"],"ocl":{"idCode":"dg}H@ITDee]YVx{X@JiR@@","coordinates":"!BBCuH_@`}`PAHoHa|`XAH?Hb}ck|ptl@YeCl"},"jcampURL":"./jcamp/158110.jdx","meta":{"mw":186.2134,"mf":"C11H10N2O","em":186.079313,"unsaturation":8,"rn":"887922-90-9","mfcd":"MFCD08059835","mpLow":"57","mpHigh":"59"}},{"smiles":"S1(C=CC=C1C#C)","solvent":"CDCl3","nucleus":"1H","names":["2-ethynylthiophene","2-Ethynylthiophene","2-Ethinylthiophen"],"ocl":{"idCode":"gOpH@DISJ[To@@","coordinates":"!BmpqHCK|UJ`BU@G~U"},"jcampURL":"./jcamp/158116.jdx","meta":{"mw":108.16376,"mf":"C6H4S","em":108.00337,"unsaturation":null,"rn":"4298-52-6","mfcd":"MFCD03425129"}},{"smiles":"C=2(C(CN1(C=CC=N1))=CC(C=O)=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["3-(1H-pyrazol-1-ylmethyl)benzaldehyde"],"ocl":{"idCode":"dg}H@ITLbTRTJbS\\]l@ETi@@","coordinates":"!BROrH_Xc|_g~H_Pa}_k}H@ha}Sk|ptlBYUKl"},"jcampURL":"./jcamp/158122.jdx","meta":{"mw":186.2134,"mf":"C11H10N2O","em":186.079313,"unsaturation":8}},{"smiles":"S1(C=CC(S(=O)(=O)Cl)=C1)","solvent":"CDCl3","nucleus":"1H","names":["3-thiophenesulfonyl","chloride","3-thiophenesulfonyl chloride","3-Thiophensulfonsäurechlorid"],"ocl":{"idCode":"didDpDpHb@c`cHiCDnFVZX@@","coordinates":"!BhOh`nildKF_eGpC~FIOjGp"},"jcampURL":"./jcamp/158128.jdx","meta":{"mw":182.65082,"mf":"C4H3O2ClS2","em":181.926297,"unsaturation":null,"rn":"51175-71-4","mfcd":"MFCD02682011","mpLow":"44","mpHigh":"45"}},{"smiles":"C=2(C(CN1(C=CC=N1))=CC(CO)=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["[3-(1H-pyrazol-1-ylmethyl)phenyl]methanol"],"ocl":{"idCode":"dg}H@ITLbTRTJbS\\]t@ETi@@","coordinates":"!BROrH_Xc|_g~H_Pa}_k}H@ha}Sk|ptlBYUKl"},"jcampURL":"./jcamp/158134.jdx","meta":{"mw":188.22928,"mf":"C11H12N2O","em":188.094963,"unsaturation":7}},{"smiles":"C=1(C=C(C=CC=1)OC2(=CC=CC(=C2)CNC))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-3-phenoxybenzylamine","N-Methyl-3-phenoxybenzylamin"],"ocl":{"idCode":"f`qa@@G@rQQQIISGBtju@@@QP@@@","coordinates":"!BmwuH?]\\B?k~H?Oy?m{tw_Tc}bOtAos_|?g~wO]_|"},"jcampURL":"./jcamp/158140.jdx","meta":{"mw":213.2791,"mf":"C14H15NO","em":213.115364,"unsaturation":8,"rn":"129535-78-0","mfcd":"MFCD02089413"}},{"smiles":"O2(C=CC(C1(OCCO1))=C2(S(Cl)(=O)=O))","solvent":"CDCl3","nucleus":"1H","names":["3-(1,3-dioxolan-2-yl)furan-2-sulfonyl","chloride"],"ocl":{"idCode":"dg|JPDretHb@cHiCDhXepg\\mMUTp@@","coordinates":"!BABldFs]}XAhXd~i`FJp@?eLX_?{jXFU`Yrp"},"jcampURL":"./jcamp/158146.jdx","meta":{"mw":238.64658,"mf":"C7H7O5ClS","em":237.970272,"unsaturation":null}},{"smiles":"C=1(N=C(SC=1)C)(CC(OCC)=O)","solvent":"CDCl3","nucleus":"1H","names":["ethyl","2-(2-methyl-1,3-thiazol-4-yl)acetate","ethyl 2-(2-methyl-1,3-thiazol-4-yl)acetate","2-(2-Methyl-1,3-thiazol-4-yl)-essigsäureethylester"],"ocl":{"idCode":"dcND`LFPBLdTQRfVUSMMT@@","coordinates":"!BFLsgkAU`HJVZHCLX_?EMKsLX_wFsf@"},"jcampURL":"./jcamp/158152.jdx","meta":{"mw":185.24634,"mf":"C8H11NO2S","em":185.051049,"unsaturation":null,"rn":"37128-24-8","mfcd":"MFCD00052519","bpLow":"114","bpPressure":1.5}},{"smiles":"C1(=C(SC=C1)C(=O)OC)(S(=O)(=O)Cl)","solvent":"CDCl3","nucleus":"1H","names":["methyl","3-chlorosulfonylthiophene-2-carboxylate","methyl 3-chlorosulfonylthiophene-2-carboxylate","3-Chlorsulfonylthiophen-2-carbonsäuremethylester","Methyl 3-chlorosulfonylthiophene-2-carboxylate"],"ocl":{"idCode":"dklBpDq]BH`HxHrJPqQZGiefiZ`@","coordinates":"!BHDxM`@Br[B^ek|C~VANoiYjofY?[MJ~e"},"jcampURL":"./jcamp/158158.jdx","meta":{"mw":240.6867,"mf":"C6H5O4ClS2","em":239.931777,"unsaturation":null,"rn":"59337-92-7","mfcd":"MFCD00068160","mpLow":"62","mpHigh":"66"}},{"smiles":"C=1(B(O)O)(C=CSC=1)","solvent":"DMSO","nucleus":"1H","names":["3-thienylboronic","acid"],"ocl":{"idCode":"daDDPFx@bjAJU{BiZh@@","coordinates":"!B^vIxX`DH?`cW?K_}?`@"},"jcampURL":"./jcamp/158164.jdx","meta":{"mw":127.9587,"mf":"C4H5O2BS","em":128.01033,"unsaturation":null}},{"smiles":"N1(C(=C(C(=N1)C(F)(F)F)C=O)Cl)(C)","solvent":"CDCl3","nucleus":"1H","names":["5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde"],"ocl":{"idCode":"dkmHHDJPbEdMdCdLbbbaRdIjZjZd@@","coordinates":"!BXAhXd~i`FJs~_pC~Tq`lFK|qs]B@LV}J"},"jcampURL":"./jcamp/158170.jdx","meta":{"mw":212.55776,"mf":"C6H4N2OClF3","em":211.996424,"unsaturation":4}},{"smiles":"C(C=1(C=C2(OCCCOC2(=CC=1))))(=O)Cl","solvent":"CDCl3","nucleus":"1H","names":["3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl","chloride"],"ocl":{"idCode":"dg|L`DGPbDfyVu^d{f@Hjb@@","coordinates":"!BR@K~@Ha}R@K~_xa}RGvhUOy?@HVxJuIopNX"},"jcampURL":"./jcamp/158176.jdx","meta":{"mw":212.63146,"mf":"C10H9O3Cl","em":212.024022,"unsaturation":6}},{"smiles":"C12(=C(OCCCO1)C=CC(=C2)CCl)","solvent":"CDCl3","nucleus":"1H","names":["7-(chloromethyl)-3,4-dihydro-2H-1,5-benzodioxepine"],"ocl":{"idCode":"dk\\D`NTHaIYVuVGSh@bjH@@","coordinates":"!BxOrHo\\c|_g}H?Xa}vOR~o|BYNKObcxAF"},"jcampURL":"./jcamp/158182.jdx","meta":{"mw":198.64834,"mf":"C10H11O2Cl","em":198.044757,"unsaturation":5}},{"smiles":"N1(N=C(C(C(O)=O)=C1)N)","solvent":"DMSO","nucleus":"1H","names":["3-amino-1H-pyrazole-4-carboxylic","acid"],"ocl":{"idCode":"digD@FxPQInYXViZ`@","coordinates":"!Bs\\~?LRqg@O{eG~h_KA`Xdp"},"jcampURL":"./jcamp/158188.jdx","meta":{"mw":127.1027,"mf":"C4H5N3O2","em":127.038177,"unsaturation":4}},{"smiles":"C=12(C(=CC(=CC=1)Br)OCCN2C)","solvent":"CDCl3","nucleus":"1H","names":["7-bromo-4-methyl-3,4-dihydro-2H-1,4-benzoxazine","7-Brom-4-methyl-3,4-dihydro-2H-1,4-benzoxazin"],"ocl":{"idCode":"dcnH`IXLQIe[UkiV@Hjb@@","coordinates":"!BbOuH?Oz?rGuH_Tc|og|H_Ta}?g?~op"},"jcampURL":"./jcamp/158194.jdx","meta":{"mw":228.0884,"mf":"C9H10NOBr","em":226.994575,"unsaturation":5,"rn":"154264-95-6","mfcd":"MFCD02681913","mpLow":"47","mpHigh":"49"}},{"smiles":"S2(C(=CC=C2(C=1(OC=NC=1)))S(Cl)(=O)=O)","solvent":"CDCl3","nucleus":"1H","names":["5-(1,3-oxazol-5-yl)-2-thiophenesulfonyl","chloride"],"ocl":{"idCode":"dg~LpKSEBH`HhHrJPqIZI\\IwKSUMJ@@","coordinates":"!BABm|Ms]}XAhXd~i`FJp@?fAeFBpZ{qaS@Ox"},"jcampURL":"./jcamp/158200.jdx","ranges":[{"from":7.284675,"to":7.395325,"integration":1,"signals":[{"delta":7.34,"nbAtoms":1,"multiplicity":"d","atoms":[15],"diaIDs":["foAa``M\\lxDrPHdDFbDfYyUhcEZfifjVP@_iA@HeT"],"js":[{"coupling":4.26,"multiplicity":"d"}]}]},{"from":7.430000000000001,"to":7.53,"integration":1,"signals":[{"delta":7.48,"nbAtoms":1,"multiplicity":"s","atoms":[16],"diaIDs":["foAa``LHlxDspHtDFbDfUyWheIJijfjUP@_iA@HeT"]}]},{"from":7.7848625,"to":7.8951375,"integration":1,"signals":[{"delta":7.84,"nbAtoms":1,"multiplicity":"d","atoms":[14],"diaIDs":["foAa``GBehDrPHhD\\bLbbbTflRhrsijYZZd@GzPPBIU@"],"js":[{"coupling":4.11,"multiplicity":"d"}]}]},{"from":7.930000000000001,"to":8.030000000000001,"integration":1,"signals":[{"delta":7.98,"nbAtoms":1,"multiplicity":"s","atoms":[17],"diaIDs":["foAa``DTlxDspHtDFbLbbTLRVdIRRjVijed@GzPPBIU@"]}]}],"meta":{"mw":249.69776,"mf":"C7H4NO3ClS2","em":248.932111,"unsaturation":null}},{"smiles":"C(C1(CCC1))(C2(=CC=CC=C2))(C(O)=O)N","solvent":"DMSO","nucleus":"1H","names":["2-amino-2-cyclobutyl-2-phenylacetic","acid"],"ocl":{"idCode":"foA``@B@PdwWLkjlYsUPTDP@@","coordinates":"!B]?vw@oy?M?rH_[_}R@K~_w?~?g~H_Tc}?g?~_p"},"jcampURL":"./jcamp/158206.jdx","meta":{"mw":205.2561,"mf":"C12H15NO2","em":205.110279,"unsaturation":6}},{"smiles":"C1(=CN=CO1)(C2(=CC=C(S(Cl)(=O)=O)C=C2))","solvent":"CDCl3","nucleus":"1H","names":["4-(1,3-oxazol-5-yl)benzenesulfonyl","chloride","4-(1,3-oxazol-5-yl)benzenesulfonyl chloride","4-(1,3-Oxazol-5-yl)-benzolsulfonsäurechlorid"],"ocl":{"idCode":"foAaa@GHqhDQ@HrJPqIYQHTkNe`@ihP@@","coordinates":"!BrOtw_ZP[ROrH?Sx@bOqH`oz@R@HpSTy@uHP`i`"},"jcampURL":"./jcamp/158212.jdx","meta":{"mw":243.66964,"mf":"C9H6NO3ClS","em":242.975691,"unsaturation":null,"rn":"337508-66-4","mfcd":"MFCD02681962","mpLow":"101"}},{"smiles":"N1(=C(N=CC=C1C2(=CC=C(C=C2)Cl))S)","solvent":"DMSO","nucleus":"1H","names":["4-(4-chlorophenyl)pyrimidine-2-thiol","4-(4-Chlorphenyl)-pyrimidin-2-thiol"],"ocl":{"idCode":"dg}@PAlH`paIe]eZfvx@H@`@@","coordinates":"!B]?s~@K_}m?pw?C_}m?pw?_x@m?pw?C_}?`@"},"jcampURL":"./jcamp/158218.jdx","meta":{"mw":222.69858,"mf":"C10H7N2ClS","em":222.001845,"unsaturation":null,"rn":"175203-08-4","mfcd":"MFCD00174262","mpLow":"210","mpHigh":"214"}},{"smiles":"C1(=CN=CO1)(C2(=CC=C(Br)C=C2))","solvent":"CDCl3","nucleus":"1H","names":["5-(4-bromophenyl)-1,3-oxazole"],"ocl":{"idCode":"dcnH`MDLQIe]eiev@Bfa@@","coordinates":"!BR@JH_Sx@b@IH`oz@R@HpSTy@uHP`i`"},"jcampURL":"./jcamp/158224.jdx","meta":{"mw":224.05664,"mf":"C9H6NOBr","em":222.963275,"unsaturation":7}},{"smiles":"C2(C=1(C=CC=CN=1))(=CC=C(C=O)C=C2)","solvent":"CDCl3","nucleus":"1H","names":["4-(2-pyridinyl)benzaldehyde"],"ocl":{"idCode":"dg~H@IAIYWYUnNv@B@@@@","coordinates":"!BrCwH?Ox@jMvh`lcBrKwH`bb}?b@h`b`B?b@"},"jcampURL":"./jcamp/158230.jdx","meta":{"mw":183.20946,"mf":"C12H9NO","em":183.068414,"unsaturation":9}},{"smiles":"C=2(C=CC(C1(=CC=C(C=C1)CO))=NC=2)","solvent":"CDCl3","nucleus":"1H","names":["(4-pyrid-2-ylphenyl)methanol"],"ocl":{"idCode":"dg~H@IAIYWYUnNz@B@@@@","coordinates":"!BRGvH@da}_`AH@dbB?hBH@ha}?`AH@d`B?h@"},"jcampURL":"./jcamp/158236.jdx","ranges":[{"from":2.1350000000000002,"to":2.265,"integration":1,"signals":[{"delta":2.2,"nbAtoms":1,"multiplicity":"t","atoms":[14],"diaIDs":["foAaB@BNALiLklkmFZM@A@AP@@RB@QJh"],"js":[{"coupling":6,"multiplicity":"t"}]}]},{"from":4.6125,"to":4.7275,"integration":2,"signals":[{"delta":4.67,"nbAtoms":2,"multiplicity":"d","atoms":[15,16],"diaIDs":["foAaB@DNALiLk]kmNZM@D@AP@@RB@QJh","foAaB@BNALyEEDeBedsfcPD@@T@@Ot``DRj@"],"js":[{"coupling":6,"multiplicity":"d"}]}]},{"from":7.33,"to":7.43,"integration":2,"signals":[{"delta":7.38,"nbAtoms":2,"multiplicity":"m","atoms":[17,18],"diaIDs":["foAaB@FNALyEDeCDeeQfcP@P@T@@Ot``DRj@","foAaB@NVALiLrrkkIF]A@AA@@@RB@QJh"]}]},{"from":7.83,"to":7.93,"integration":2,"signals":[{"delta":7.88,"nbAtoms":2,"multiplicity":"m","atoms":[19,20],"diaIDs":["foAaB@EBALyEEDdcDdsegPDE@@@@Ot``DRj@"]}]},{"from":8.559999999999999,"to":8.66,"integration":1,"signals":[{"delta":8.61,"nbAtoms":1,"multiplicity":"m","atoms":[22],"diaIDs":["foAaB@EHALiMrnroAV]T@D@@PaPA~dD@bUP"]}]}],"meta":{"mw":185.22534,"mf":"C12H11NO","em":185.084064,"unsaturation":8}},{"smiles":"C=2(C=CC(C1(=CC=C(C=C1)CNC))=NC=2)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-(4-pyridin-2-ylbenzyl)amine"],"ocl":{"idCode":"foAP@@@VRfV]}ZBUhH@@J`@@","coordinates":"!BmpIH@k]}?`C~`Oz?MpIH@c]}M{tw@k]}MpHw_P"},"jcampURL":"./jcamp/158242.jdx","ranges":[{"from":2.4200000000000004,"to":2.52,"integration":3,"signals":[{"delta":2.47,"nbAtoms":3,"multiplicity":"s","atoms":[26,27,28],"diaIDs":["f`qPB@DZALiJlkljJSoUP@P@@@C}HHADj`"]}]},{"from":3.75,"to":3.8499999999999996,"integration":2,"signals":[{"delta":3.8,"nbAtoms":2,"multiplicity":"s","atoms":[23,24],"diaIDs":["f`qPB@DZALiLmkljJSoUP@P@ABE@GzPPBIU@"]}]},{"from":7.359925,"to":7.480075,"integration":2,"signals":[{"delta":7.42,"nbAtoms":2,"multiplicity":"d","atoms":[21,22],"diaIDs":["f`qPB@AZALiLrkmjscoPDEP@@@C}HHADj`","f`qPB@NVALiLrrknrQgPP@PQ@@C}HHADj`"],"js":[{"coupling":8.06,"multiplicity":"d"}]}]},{"from":7.8997375,"to":8.0202625,"integration":2,"signals":[{"delta":7.96,"nbAtoms":2,"multiplicity":"d","atoms":[18,19],"diaIDs":["f`qPB@FNALyEDeCDedjLtZ@B@Bh@@_iA@HeT","f`qPB@NVALiLrrknrQgPP@PQ@@C}HHADj`"],"js":[{"coupling":8.21,"multiplicity":"d"}]}]}],"meta":{"mw":198.26816,"mf":"C13H14N2","em":198.115698,"unsaturation":8}},{"smiles":"C=1(C=C(C=NC=1)C2(=C(C=CC=C2)CO))","solvent":"CDCl3","nucleus":"1H","names":["(2-pyrid-3-ylphenyl)methanol","(2-Pyrid-3-ylphenyl)-methanol"],"ocl":{"idCode":"dg~H@MAIYeg_eNzB@@@@@","coordinates":"!BrKtAoxb}u?wH?Gx?_c?~@Da}U?uH@lc|RGt"},"jcampURL":"./jcamp/158248.jdx","ranges":[{"from":3.1996,"to":3.3004,"integration":1,"signals":[{"delta":3.25,"nbAtoms":1,"multiplicity":"d","atoms":[14],"diaIDs":["foAaB@BNALiLj|rmFFm@A@PP@@RB@QJh"],"js":[{"coupling":0.32,"multiplicity":"d"}]}]},{"from":4.44,"to":4.54,"integration":2,"signals":[{"delta":4.49,"nbAtoms":2,"multiplicity":"s","atoms":[15,16],"diaIDs":["foAaB@DNALiLklrmFFm@A@PP@@RB@QJh","foAaB@DNALyEDheCDdsakPD@DD@@Ot``DRj@"]}]},{"from":8.3619,"to":8.50375,"integration":2,"signals":[{"delta":8.42,"nbAtoms":1,"multiplicity":"dd","atoms":[24],"diaIDs":["foAaB@CPALiJsKNxmV]TD@@@@@RB@QJh"],"js":[{"coupling":1.58,"multiplicity":"d"},{"coupling":4.9,"multiplicity":"d"}]},{"delta":8.45,"nbAtoms":1,"multiplicity":"dd","atoms":[20],"diaIDs":["foAaB@MVALiLk\\jmNF]@DAA@@@RB@QJh"],"js":[{"coupling":2.21,"multiplicity":"d"},{"coupling":0.79,"multiplicity":"d"}]}]}],"meta":{"mw":185.22534,"mf":"C12H11NO","em":185.084064,"unsaturation":8,"rn":"857284-03-8","mfcd":"MFCD08060473"}},{"smiles":"C2(=CN=CC(C1(=C(C=CC=C1)N))=C2)","solvent":"CDCl3","nucleus":"1H","names":["2-pyridin-3-ylaniline","2-Pyridin-3-ylaniline","2-Pyridin-3-ylanilin"],"ocl":{"idCode":"dk]@@@eJUnyr[S@HB@@@@","coordinates":"!BmwuH__y??g|w?Ta}mpJ~Owz@u?wW?_z?"},"jcampURL":"./jcamp/158254.jdx","ranges":[{"from":7.2232125,"to":7.3567875,"integration":1,"signals":[{"delta":7.29,"nbAtoms":1,"multiplicity":"ddd","atoms":[],"diaIDs":[],"js":[{"coupling":0.79,"multiplicity":"d"},{"coupling":7.74,"multiplicity":"d"},{"coupling":4.9,"multiplicity":"d"}]}]},{"from":7.680000000000001,"to":7.78,"integration":1,"signals":[{"delta":7.73,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":8.4621,"to":8.5779,"integration":1,"signals":[{"delta":8.52,"nbAtoms":1,"multiplicity":"dd","atoms":[14],"diaIDs":["dg}@`DTIeIe]f^fNx@HH@@A~dHBIU@"],"js":[{"coupling":1.58,"multiplicity":"d"},{"coupling":4.74,"multiplicity":"d"}]}]},{"from":8.58625,"to":8.693750000000001,"integration":1,"signals":[{"delta":8.64,"nbAtoms":1,"multiplicity":"dd","atoms":[13],"diaIDs":["dg}@`BTIeIeWf^fNx@HH@@A~dHBIU@"],"js":[{"coupling":2.21,"multiplicity":"d"},{"coupling":0.79,"multiplicity":"d"}]}]}],"meta":{"mw":170.2144,"mf":"C11H10N2","em":170.084398,"unsaturation":8,"rn":"177202-83-4","mfcd":"MFCD08060516","mpLow":"72","bpLow":"53","bpHigh":57,"bpPressure":8}},{"smiles":"C2(C1(=C(C=CC=C1)CN))(=CC=CN=C2).Cl.Cl","solvent":"DMSO","nucleus":"1H","names":["1-(2-pyridin-3-ylphenyl)methanamine","dihydrochloride","1-(2-pyridin-3-ylphenyl)methanamine dihydrochloride","1-(2-Pyridin-3-ylphenyl)-methanamin Dihydrochlorid"],"ocl":{"idCode":"f`~PA@D^ADPbDCe[nUXJs`B@HH@@@","coordinates":"!BvWx~OC\\CbOw~o?y?M?vH_[^B_k~w_Wx@upM~_{\\B"},"jcampURL":"./jcamp/158260.jdx","meta":{"mw":257.16316,"mf":"C12H14N2Cl2","em":256.053402,"unsaturation":6,"rn":"859833-18-4","mfcd":"MFCD08060476","mpLow":"265","mpHigh":"270"}},{"smiles":"C=2(OCCN1(CCOCC1))(C(=CC=CC=2)C=O)","solvent":"CDCl3","nucleus":"1H","names":["2-(2-morpholinoethoxy)benzaldehyde"],"ocl":{"idCode":"fhia`@M@hEIYe_YWdoAXHHjjb@@","coordinates":"!BRGw~ota}MwuH@oz??g}H_S]}R@IH_Xc|?k}H_Xa}_k|"},"jcampURL":"./jcamp/158266.jdx","meta":{"mw":235.28198,"mf":"C13H17NO3","em":235.120844,"unsaturation":6}},{"smiles":"C=1(C=C(C=CC=1)CNC)(OCCN2(CCOCC2))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-[3-(2-morpholin-4-ylethoxy)benzyl]amine"],"ocl":{"idCode":"fdyP`@JA@KIDeddhdhTRegUUU@AU@@@","coordinates":"!B@X@w_S\\BmpJw?S\\BMwtw@c]}MpK~os]}Mww~_s\\BMwtw@`"},"jcampURL":"./jcamp/158272.jdx","meta":{"mw":250.34068,"mf":"C14H22N2O2","em":250.168128,"unsaturation":5}},{"smiles":"C=1(C=C(C=CC=1)C2(=C(SC(C)=N2)Br))","solvent":"CDCl3","nucleus":"1H","names":["5-bromo-2-methyl-4-phenyl-1,3-thiazole"],"ocl":{"idCode":"dk^@PJCDPHRYY{TjtzZh@D@@","coordinates":"!BxIiXT~hPFNp@`^LXDNURlG}QX~aczG~Q"},"jcampURL":"./jcamp/158278.jdx","meta":{"mw":254.15052,"mf":"C10H8NBrS","em":252.95608,"unsaturation":null}},{"smiles":"C=3(C=C(C=2(N=C(C1(=CC=CC=C1))SC=2(S(Cl)(=O)=O)))C=CC=3)","solvent":"CDCl3","nucleus":"1H","names":["2,4-diphenyl-1,3-thiazole-5-sulfonyl","chloride","2,4-diphenyl-1,3-thiazole-5-sulfonyl chloride","2,4-Diphenyl-1,3-thiazol-5-sulfonylchlorid"],"ocl":{"idCode":"fj}`c@AHpBH`DTBLbdLRbtTRRVxHNTeeij`@@A@@@","coordinates":"!BENnBey\\}tNjXh}iPVFp@oeMxxDVrBK~qIj?DMANxDw`PQQAEo{FDm@"},"jcampURL":"./jcamp/158284.jdx","meta":{"mw":335.8344,"mf":"C15H10NO2ClS2","em":334.984146,"unsaturation":null,"rn":"868755-57-1","mfcd":"MFCD08271911","mpLow":"173","mpHigh":"174"}},{"smiles":"C=1(C=C(C=CC=1)C3(=C(SC(C2(=CC=CC=C2))=N3)C=O))","solvent":"CDCl3","nucleus":"1H","names":["2,4-diphenyl-1,3-thiazole-5-carbaldehyde","2,4-Diphenyl-1,3-thiazol-5-carboxaldehyd"],"ocl":{"idCode":"fluaB@LJ@DISMrjwobaoQSSLD`@A@@@","coordinates":"!BfFrggNWPXDUZTB|UIf}DMMMxnwS`Q^AEl`a?lXPtd{bSnG~q"},"jcampURL":"./jcamp/158290.jdx","meta":{"mw":265.33534,"mf":"C16H11NOS","em":265.056134,"unsaturation":null,"rn":"864068-85-9","mfcd":"MFCD08060521","mpLow":"121","mpHigh":"123"}},{"smiles":"C=1(C=C(C=CC=1)C3(=C(SC(C2(=CC=CC=C2))=N3)CBr))","solvent":"CDCl3","nucleus":"1H","names":["5-(bromomethyl)-2,4-diphenyl-1,3-thiazole","5-(Brommethyl)-2,4-diphenyl-1,3-thiazol"],"ocl":{"idCode":"flu`A@F@qLABRrssJktXzHTuMT@@@H@@@","coordinates":"!BQ@oPzibcveAX[@B~Twc`Q[HHo{Dfk|PtD{`S^AAEDDV?lXRt"},"jcampURL":"./jcamp/158296.jdx","meta":{"mw":330.24828,"mf":"C16H12NBrS","em":328.98738,"unsaturation":null,"rn":"876316-44-8","mfcd":"MFCD08271912","mpLow":"112","mpHigh":"114"}},{"smiles":"C=1(C=C(C=CC=1)C3(=C(SC(C2(=CC=CC=C2))=N3)CO))","solvent":"CDCl3","nucleus":"1H","names":["(2,4-diphenyl-1,3-thiazol-5-yl)methanol","(2,4-Diphenyl-1,3-thiazol-5-yl)-methanol"],"ocl":{"idCode":"fluaB@LJ@DISMrjwobaoQSSLE@@A@@@","coordinates":"!BfFqggNWPXDWZTB|UIj}DuMMxnwS`Q^AEl`a?\\XPtd{bS^G~q"},"jcampURL":"./jcamp/158302.jdx","meta":{"mw":267.35122,"mf":"C16H13NOS","em":267.071784,"unsaturation":null,"rn":"864068-86-0","mfcd":"MFCD08060522","mpLow":"125"}},{"smiles":"C=1(C=C(C=CC=1)C3(=C(SC(C2(=CC=CC=C2))=N3)Br))","solvent":"CDCl3","nucleus":"1H","names":["5-bromo-2,4-diphenyl-1,3-thiazole","5-Brom-2,4-diphenyl-1,3-thiazol"],"ocl":{"idCode":"fde`A@J@qDABSKOLjnRe`~cSU@@@B@@@","coordinates":"!BtNjXhuiPVFp@oeMxxDVrbK~qIj?DMANxDw`PQQAEo{FDm@"},"jcampURL":"./jcamp/158308.jdx","meta":{"mw":316.2214,"mf":"C15H10NBrS","em":314.97173,"unsaturation":null,"rn":"35342-50-8","mfcd":"MFCD08060523","mpLow":"88","mpHigh":"89"}},{"smiles":"C=1(C=C(C=CC=1)C3(=C(SC(C2(=CC=CC=C2))=N3)CNC))","solvent":"CDCl3","nucleus":"1H","names":["N-[(2,4-diphenyl-1,3-thiazol-5-yl)methyl]-N-methylamine","N-[(2,4-Diphenyl-1,3-thiazol-5-yl)-methyl]-N-methylamin"],"ocl":{"idCode":"fbmPB@LJ@DYHhihddhed\\TLENZY`h@`B@@@","coordinates":"!BfFqggNWPXDWZTB|UIj}DuMMxnwS`Q^AEl`a?\\R|UaCRSnIMx_{D"},"jcampURL":"./jcamp/158314.jdx","meta":{"mw":280.39404,"mf":"C17H16N2S","em":280.103418,"unsaturation":null,"rn":"884507-18-0","mfcd":"MFCD08435865","mpLow":"87","mpHigh":"88"}},{"smiles":"Cl.S1(C(=C(N=C1C2(=CC=CC=C2))C=3(C=CC=CC=3))CN)","solvent":"DMSO","nucleus":"1H","names":["(2,4-diphenyl-1,3-thiazol-5-yl)methylamine","hydrochloride","(2,4-diphenyl-1,3-thiazol-5-yl)methylamine hydrochloride","(2,4-Diphenyl-1,3-thiazol-5-yl)-methylamin Hydrochlorid"],"ocl":{"idCode":"fbuPA@BZADPBDFYnUV}rLlENZY`h@@H@@@","coordinates":"!BLhTXKF\\lyZA`y^j`G~TDUJ[_dqa{UFAeXNU?l]KPic}SFILXte@"},"jcampURL":"./jcamp/158320.jdx","meta":{"mw":302.8281,"mf":"C16H15N2ClS","em":302.064445,"unsaturation":null,"rn":"879896-44-3","mfcd":"MFCD08435866","mpLow":"234","mpHigh":"235"}},{"smiles":"C1(CN(C(CS1)C(=O)O)C(=O)OC(C)(C)C)","solvent":"DMSO","nucleus":"1H","names":["4-(tert-butoxycarbonyl)thiomorpholine-3-carboxylic","acid","4-(tert-butoxycarbonyl)thiomorpholine-3-carboxylic acid","4-(tert.-Butoxycarbonyl)-thiomorpholin-3-carbonsäure"],"ocl":{"idCode":"f`a`R@JBdkP@cIDeLhiUHReUTsUT@@","coordinates":"!BmwvH__y??g~H_[\\C?k?~_{\\BMwuH_T`BRGw~`@V_"},"jcampURL":"./jcamp/158326.jdx","meta":{"mw":247.31398,"mf":"C10H17NO4S","em":247.087829,"unsaturation":null,"rn":"128453-98-5","mfcd":"MFCD02683067","mpLow":"145","mpHigh":"147"}},{"smiles":"O2(C(=CC=C2(OC1(=CC=CC=C1)))CO)","solvent":"CDCl3","nucleus":"1H","names":["(5-phenoxy-2-furyl)methanol"],"ocl":{"idCode":"dg|L@@p\\dTTQTrQT]uKT@D@@","coordinates":"!BZLpWsLCey\\CjpM?e^APGEEd@HAUxEGbTpNT"},"jcampURL":"./jcamp/158332.jdx","meta":{"mw":190.1974,"mf":"C11H10O3","em":190.062995,"unsaturation":7}},{"smiles":"C2(=C(N1(CCOCC1))N=CC=C2(C(O)=O))","solvent":"DMSO","nucleus":"1H","names":["2-morpholinoisonicotinic","acid","2-morpholinoisonicotinic acid","2-Morpholinoisonicotinsäure"],"ocl":{"idCode":"foAQ`@AR@avQSQIPqI\\EYsP@UUD@@","coordinates":"!BMwtw@oz?RGtw__z??g|w_Ta}ROpAotb}bGu~op"},"jcampURL":"./jcamp/158338.jdx","meta":{"mw":208.21628,"mf":"C10H12N2O3","em":208.084793,"unsaturation":6,"rn":"295349-64-3","mfcd":"MFCD03411666","mpLow":"180"}},{"smiles":"C2(=C(N1(CCOCC1))N=CC=C2(C=O))","solvent":"CDCl3","nucleus":"1H","names":["2-morpholinoisonicotinaldehyde","2-Morpholinoisonicotinaldehyd"],"ocl":{"idCode":"dg}D@NDKrIQIPqIMqvp@UUD@@","coordinates":"!BRGw~ota}Mww~o?y?MwuH_Tc|@[}HoXa}_k|"},"jcampURL":"./jcamp/158344.jdx","ranges":[{"from":3.5500000000000003,"to":3.65,"integration":1,"signals":[{"delta":3.6,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":3.79,"to":3.8899999999999997,"integration":1,"signals":[{"delta":3.84,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":8.3528875,"to":8.4671125,"integration":1,"signals":[{"delta":8.41,"nbAtoms":1,"multiplicity":"dd","atoms":[17],"diaIDs":["foAPb@ARPxDsdTtRTLRWAV]L@EUQ@@RB@QJh"],"js":[{"coupling":0.79,"multiplicity":"d"},{"coupling":4.9,"multiplicity":"d"}]}]},{"from":9.93,"to":10.030000000000001,"integration":1,"signals":[{"delta":9.98,"nbAtoms":1,"multiplicity":"s","atoms":[14],"diaIDs":["foAPb@BTtxDrdsLm{lEYtADTuD@C}HHADj`"]}]}],"meta":{"mw":192.21728,"mf":"C10H12N2O2","em":192.089878,"unsaturation":6,"rn":"864068-87-1","mfcd":"MFCD08060524","mpLow":"62","mpHigh":"63"}},{"smiles":"C=1(C(=CC(=NC=1)N2(CCOCC2))N=C=O)","solvent":"CDCl3","nucleus":"1H","names":["4-(4-isocyanatopyrid-2-yl)morpholine","4-(4-Isocyanatopyrid-2-yl)-morpholin"],"ocl":{"idCode":"foAp`@DBdAvQIQIPqI\\EYrp@UUD@@","coordinates":"!BR@IH__z?RGtw__y??g~w_Ta}?g?H@da}ROvH@`"},"jcampURL":"./jcamp/158350.jdx","meta":{"mw":205.21634,"mf":"C10H11N3O2","em":205.085127,"unsaturation":7,"rn":"876316-43-7","mfcd":"MFCD08271914","mpLow":"67","mpHigh":"70"}},{"smiles":"C2(=C(N1(CCOCC1))N=CC=C2(CO))","solvent":"CDCl3","nucleus":"1H","names":["(2-morpholinopyrid-4-yl)methanol","(2-Morpholinopyrid-4-yl)-methanol"],"ocl":{"idCode":"dg}D@JxKRe]eWJevjh@J`@@","coordinates":"!B@X@w_S^BmpHw?S\\BMww~`K\\BMpK~@Oz@MpH"},"jcampURL":"./jcamp/158356.jdx","meta":{"mw":194.23316,"mf":"C10H14N2O2","em":194.105528,"unsaturation":5,"rn":"556109-99-0","mfcd":"MFCD08271915"}},{"smiles":"C2(=C(N1(CCOCC1))N=CC=C2(CNC))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-[(2-morpholin-4-ylpyridin-4-yl)methyl]amine"],"ocl":{"idCode":"foAq@@J\\lAJUvU]IQVjj`@j`@@","coordinates":"!B@X@w?S^BmpHw?S\\BMww~`K\\BMpK~@Oz@MpK~`@"},"jcampURL":"./jcamp/158362.jdx","meta":{"mw":207.27598,"mf":"C11H17N3O","em":207.137162,"unsaturation":5}},{"smiles":"C=2(C(CN1(C=NC=C1))=CC(CO)=CC=2)","solvent":"DMSO","nucleus":"1H","names":["[3-(1H-imidazol-1-ylmethyl)phenyl]methanol","[3-(1H-Imidazol-1-ylmethyl)phenyl]methanol"],"ocl":{"idCode":"dg}H@ILLbTRTJbS\\]t@ETi@@","coordinates":"!BrKpHOTb|Og|HOP`}Ok?Ho@`}lIKvoqS[pNd"},"jcampURL":"./jcamp/158368.jdx","meta":{"mw":188.22928,"mf":"C11H12N2O","em":188.094963,"unsaturation":7,"rn":"151055-79-7","mfcd":"MFCD08271918","mpLow":"78","mpHigh":"81"}},{"smiles":"C=2(C(CN1(C=NC=C1))=CC(Br)=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["1-(3-bromobenzyl)-1H-imidazole","1-(3-Brombenzyl)-1H-imidazol"],"ocl":{"idCode":"dk]@`AtLSHhdhUDj[S`@jeH@@","coordinates":"!BBCuHoCy?BCtHOSz?rKpHO[BR}k|Tv|Ci"},"jcampURL":"./jcamp/158374.jdx","meta":{"mw":237.09946,"mf":"C10H9N2Br","em":235.994909,"unsaturation":7,"rn":"72459-47-3","mfcd":"MFCD08271919","mpLow":"62","mpHigh":"70"}},{"smiles":"C=2(C(CN1(C=NC=C1))=CC(N)=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["3-(1H-imidazol-1-ylmethyl)aniline","3-(1H-Imidazol-1-ylmethyl)-anilin"],"ocl":{"idCode":"dk_@@@sTiWYVpeMih@b@@","coordinates":"!BZ|P}]t~mw~YwPm^C]tH~os^CuxMwPcy?"},"jcampURL":"./jcamp/158380.jdx","meta":{"mw":173.21834,"mf":"C10H11N3","em":173.095297,"unsaturation":7,"rn":"120107-85-9","mfcd":"MFCD07801129","mpLow":"72","mpHigh":"74"}},{"smiles":"C1(=CC(=CC=C1CN2(C=NC=C2))C=O)","solvent":"CDCl3","nucleus":"1H","names":["4-(1H-imidazol-1-ylmethyl)benzaldehyde","4-(1H-Imidazol-1-ylmethyl)benzaldehyd"],"ocl":{"idCode":"dg}H@ILDee]YVx{X@JiR@@","coordinates":"!BBCwHo@`}PPCHoDb|PXCHo@`}lIKvoqS[pNd"},"jcampURL":"./jcamp/158386.jdx","meta":{"mw":186.2134,"mf":"C11H10N2O","em":186.079313,"unsaturation":8,"rn":"102432-03-1","mfcd":"MFCD08271920"}},{"smiles":"C1(=CC(=CC=C1CN2(C=NC=C2))CO)","solvent":"CDCl3","nucleus":"1H","names":["[4-(1H-imidazol-1-ylmethyl)phenyl]methanol","[4-(1H-Imidazol-1-ylmethyl)phenyl]methanol"],"ocl":{"idCode":"dg}H@ILDee]YVx{h@JiR@@","coordinates":"!BBCwHo@`}PPCHoDb|PXCHo@`}lIKvoqS[pNd"},"jcampURL":"./jcamp/158392.jdx","meta":{"mw":188.22928,"mf":"C11H12N2O","em":188.094963,"unsaturation":7,"rn":"103573-92-8","mfcd":"MFCD08271921","mpLow":"65","mpHigh":"67"}},{"smiles":"C1(=CC(=CC=C1CN2(C=NC=C2))Br)","solvent":"CDCl3","nucleus":"1H","names":["1-(4-bromobenzyl)-1H-imidazole"],"ocl":{"idCode":"dk]@`AtLQIe]YZ[S`@jeH@@","coordinates":"!BrKpHOTD@rKqHoDF@rKpHO[BR}k|Tv|Ci"},"jcampURL":"./jcamp/158398.jdx","meta":{"mw":237.09946,"mf":"C10H9N2Br","em":235.994909,"unsaturation":7}},{"smiles":"C1(=CC(=CC=C1CN2(C=NC=C2))N)","solvent":"CDCl3","nucleus":"1H","names":["4-(1H-imidazol-1-ylmethyl)aniline","4-(1H-Imidazol-1-ylmethyl)anilin"],"ocl":{"idCode":"dk_@@@ptiWYWpeuih@J@@","coordinates":"!BZtP}}t~mO~[wPc^COg}w`c^CmxOwPc^C"},"jcampURL":"./jcamp/158404.jdx","meta":{"mw":173.21834,"mf":"C10H11N3","em":173.095297,"unsaturation":7,"rn":"56643-85-7","mfcd":"MFCD06660785","mpLow":"128","mpHigh":"130"}},{"smiles":"C1(=CC(=CC=C1CN2(C=NC=C2))C#N)","solvent":"CDCl3","nucleus":"1H","names":["4-(1H-imidazol-1-ylmethyl)benzonitrile","4-(1H-Imidazol-1-ylmethyl)-benzonitril"],"ocl":{"idCode":"dg@@@dtee]YVx{x@JiR@@","coordinates":"!BR@KHo@`}PPCHoDb|PXCHo@`}lIKvoqS[pNd"},"jcampURL":"./jcamp/158410.jdx","meta":{"mw":183.21346,"mf":"C11H9N3","em":183.079647,"unsaturation":9,"rn":"112809-54-8","mfcd":"MFCD08060525","mpLow":"103","mpHigh":"104"}},{"smiles":"C=1(C(=CC=C(C=1)C(OC)=O)CN2(C=NC=C2))","solvent":"CDCl3","nucleus":"1H","names":["methyl","4-(1H-imidazol-1-ylmethyl)benzoate","methyl 4-(1H-imidazol-1-ylmethyl)benzoate","4-(1H-Imidazol-1-ylmethyl)benzoesäuremethylester"],"ocl":{"idCode":"f`qP`@MN@aIem]YQR]yj@BjT`@@","coordinates":"!BPPAwPlb|uxLHOTD@rKqHoDF@rKpHO[BR}k|Tv|Ci"},"jcampURL":"./jcamp/158416.jdx","ranges":[{"from":3.85,"to":3.9499999999999997,"integration":3,"signals":[{"delta":3.9,"nbAtoms":3,"multiplicity":"s","atoms":[16,17,18],"diaIDs":["fhiPb@ANMXDrdsJoLnscoPDETrq@@RB@QJh","fhiPb@C^xHDrdsKKJrW`pPLUTi@@RB@QJh"]}]},{"from":5.13,"to":5.2299999999999995,"integration":2,"signals":[{"delta":5.18,"nbAtoms":2,"multiplicity":"s","atoms":[23,24],"diaIDs":["fhiPb@DT]xDrdrzrnvRfcTmP@ST@@RB@QJh","fhiPb@DL]xDrdsOrnvQfcTuP@SR@@RB@QJh"]}]},{"from":6.8500000000000005,"to":6.95,"integration":1,"signals":[{"delta":6.9,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]},{"from":7.0600000000000005,"to":7.2406625,"integration":3,"signals":[{"delta":7.11,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]},{"delta":7.18,"nbAtoms":2,"multiplicity":"d","atoms":[21,22],"diaIDs":["fhiPb@DB]xDsdTTTRRNTpiZMUPJAMQBE@GzPPBIU@","fhiPb@DX]xDsdTRaTRVTqJZMMU@AMH@C}HHADj`"],"js":[{"coupling":8.53,"multiplicity":"d"}]}]},{"from":7.51,"to":7.609999999999999,"integration":1,"signals":[{"delta":7.56,"nbAtoms":1,"multiplicity":"s","atoms":[25],"diaIDs":["fhiPb@C^PPDrdk\\kkKIW`uL@ETi@@RB@QJh"]}]},{"from":7.96,"to":8.06,"integration":2,"signals":[{"delta":8.01,"nbAtoms":2,"multiplicity":"m","atoms":[19,20],"diaIDs":["fhiPb@ANMXDrdsJoLnscoPDETrq@@RB@QJh","fhiPb@DB]xDsdTTTRRNTpiZMUPJAMQBE@GzPPBIU@"]}]}],"meta":{"mw":216.23928,"mf":"C12H12N2O2","em":216.089878,"unsaturation":8,"rn":"160446-18-4","mfcd":"MFCD00608318","mpLow":"80","mpHigh":"81"}},{"smiles":"Cl.C1(=CC(=CC=C1CN2(C=NC=C2))C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["4-(1H-imidazol-1-ylmethyl)benzoic","acid","hydrochloride","4-(1H-imidazol-1-ylmethyl)benzoic acid hydrochloride","4-(1H-Imidazol-1-ylmethyl)benzoesäure Hydrochlorid"],"ocl":{"idCode":"f`aPb@MNa`DP`mrnlhiN|t@ETi@@@","coordinates":"!B?WEA@G]BrKpHOTD@rKqHoDF@rKpHO[BR}k|Tv|Ci"},"jcampURL":"./jcamp/158422.jdx","meta":{"mw":238.67334,"mf":"C11H11N2O2Cl","em":238.050905,"unsaturation":7,"rn":"135611-32-4","mfcd":"MFCD08271922","mpLow":"249","mpHigh":"253"}},{"smiles":"C=1(C=C(C=NC=1N2(CCN(C(OC(C)(C)C)=O)CC2))C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["6-[4-(tert-butoxycarbonyl)piperazin-1-yl]nicotinic","acid","6-[4-(tert-butoxycarbonyl)piperazin-1-yl]nicotinic acid","6-[4-(tert.-Butoxycarbonyl)-piperazin-1-yl]-nicotinsäure"],"ocl":{"idCode":"ff}pP@LF\\AAZyEDhiDkeDeeMFbejjjj@BZ@@@","coordinates":"!B@XAH@m^BRKtA`C]}r@K~o?i`uxHw`c_}MpHw__x@MpKW@ox@upK~`C^}"},"jcampURL":"./jcamp/158428.jdx","meta":{"mw":307.34874,"mf":"C15H21N3O4","em":307.153207,"unsaturation":7,"rn":"201809-22-5","mfcd":"MFCD06245543","mpLow":"298","mpHigh":"300"}},{"smiles":"C=1(C=C(C=NC=1N2(CCN(CC2)C(OC(C)(C)C)=O))C=O)","solvent":"CDCl3","nucleus":"1H","names":["tert-butyl","4-(5-formylpyrid-2-yl)piperazine-1-carboxylate","tert-butyl 4-(5-formylpyrid-2-yl)piperazine-1-carboxylate","4-(5-Formylpyrid-2-yl)-piperazin-1-carbonsäure-tert.-butylester"],"ocl":{"idCode":"fjmq`@LF\\AA\\bbTTbUrbRrtZJVjjjh@I`@@","coordinates":"!B@XAH@m^BRKtA`C]}r@K~o?i`uxHw`c_}MpHw__x@MpKW@ox@upHwoP"},"jcampURL":"./jcamp/158434.jdx","ranges":[{"from":1.43,"to":1.53,"integration":9,"signals":[{"delta":1.48,"nbAtoms":9,"multiplicity":"s","atoms":[25,26,27,28,29,30,31,32,33],"diaIDs":["ff}qb@DLyYuPSNQQQJIIZHiRIdc^jjB`XjibDJ@Ot``DRj@","ff}qb@DLMpUPSNQQQJI[QRIWIddyjjZhJ`IbDJ@Ot``DRj@","ff}qb@FR\\`LPSJS\\klkmm\\EYtp@UUSUQ@@RB@QJh","ff}qb@AV}cePSNQJQFZIKJIKHudyjjZjh@I`@GzPPBIU@"]}]},{"from":6.588550000000001,"to":6.71145,"integration":1,"signals":[{"delta":6.65,"nbAtoms":1,"multiplicity":"d","atoms":[38],"diaIDs":["ff}qb@AV}cePSNQJQFZIKJIKHudyjjZjh@I`@GzPPBIU@"],"js":[{"coupling":9.16,"multiplicity":"d"}]}]},{"from":7.8757875,"to":8.004212500000001,"integration":1,"signals":[{"delta":7.94,"nbAtoms":1,"multiplicity":"dd","atoms":[40],"diaIDs":["ff}qb@AV}cePSNQJQFZIKJIKHudyjjZjh@I`@GzPPBIU@"],"js":[{"coupling":9,"multiplicity":"d"},{"coupling":2.37,"multiplicity":"d"}]}]},{"from":8.5072375,"to":8.6127625,"integration":1,"signals":[{"delta":8.56,"nbAtoms":1,"multiplicity":"d","atoms":[39],"diaIDs":["ff}qb@AV}cePSNQJQFZIKJIKHudyjjZjh@I`@GzPPBIU@"],"js":[{"coupling":2.21,"multiplicity":"d"}]}]},{"from":9.739999999999998,"to":9.84,"integration":1,"signals":[{"delta":9.79,"nbAtoms":1,"multiplicity":"s","atoms":[41],"diaIDs":["ff}qb@AV}cePSNQJQFZIKJIKHudyjjZjh@I`@GzPPBIU@"]}]}],"meta":{"mw":291.34974,"mf":"C15H21N3O3","em":291.158292,"unsaturation":7,"rn":"479226-10-3","mfcd":"MFCD08271923","mpLow":"126","mpHigh":"128"}},{"smiles":"C=1(C=C(C=NC=1N2(CCN(CC2)C(OC(C)(C)C)=O))CO)","solvent":"CDCl3","nucleus":"1H","names":["tert-butyl","4-[5-(hydroxymethyl)pyrid-2-yl]piperazine-1-carboxylate","tert-butyl 4-[5-(hydroxymethyl)pyrid-2-yl]piperazine-1-carboxylate","4-[5-(Hydroxymethyl)-pyrid-2-yl]-piperazin-1-carbonsäure-tert.-butylester"],"ocl":{"idCode":"fjmq`@LF\\AA\\bbTTbUrbRrtZJVjjjh@J`@@","coordinates":"!B@XAH@m^BRKtA`C]}r@K~o?i`uxHw`c_}MpHw__x@MpKW@ox@upHwoP"},"jcampURL":"./jcamp/158440.jdx","ranges":[{"from":1.43,"to":1.53,"integration":9,"signals":[{"delta":1.48,"nbAtoms":9,"multiplicity":"s","atoms":[25,26,27,28,29,30,31,32,33],"diaIDs":["ff}qb@DLyYuPSNQQQJIIZHiRIdc^jjB`XjjbDJ@Ot``DRj@","ff}qb@DLMpUPSNQQQJI[QRIWIddyjjZhJ`JbDJ@Ot``DRj@","ff}qb@FR\\`LPSJS\\klkmm\\EYuP@UUSUQPaPA~dD@bUP"]}]},{"from":3.47,"to":3.57,"integration":8,"signals":[{"delta":3.52,"nbAtoms":8,"multiplicity":"s","atoms":[21,22,23,24,34,35,36,37],"diaIDs":["ff}qb@BT]XLPSNQQQIQYIESJQgCN`HJjjZjH@GzPPBIU@","ff}qb@D\\]HLPSNQQJJYPiYSJR`kN`BbjjZjH@GzPPBIU@","ff}qb@NR\\HLPSNQQQIHqIYSJQgKN`HJjjZjH@GzPPBIU@","ff}qb@DLyYuPSNQQQJIIZHiRIdc^jjB`XjjbDJ@Ot``DRj@","ff}qb@FR]@LPSJRlklkmm\\EYuP@UUSUQ@@RB@QJh","ff}qb@AV}cePSNQJQFZIKJIKHudyjjZjh@J`@GzPPBIU@"]}]},{"from":4.51,"to":4.609999999999999,"integration":2,"signals":[{"delta":4.56,"nbAtoms":2,"multiplicity":"s","atoms":[41,42],"diaIDs":["ff}qb@AV}cePSNQJQFZIKJIKHudyjjZjh@J`@GzPPBIU@"]}]},{"from":6.5891375000000005,"to":6.7108625,"integration":1,"signals":[{"delta":6.65,"nbAtoms":1,"multiplicity":"d","atoms":[40],"diaIDs":["ff}qb@AV}cePSNQJQFZIKJIKHudyjjZjh@J`@GzPPBIU@"],"js":[{"coupling":8.69,"multiplicity":"d"}]}]},{"from":7.485975,"to":7.614025,"integration":1,"signals":[{"delta":7.55,"nbAtoms":1,"multiplicity":"dd","atoms":[38],"diaIDs":["ff}qb@AV}cePSNQJQFZIKJIKHudyjjZjh@J`@GzPPBIU@"],"js":[{"coupling":8.69,"multiplicity":"d"},{"coupling":2.53,"multiplicity":"d"}]}]},{"from":8.0772375,"to":8.1827625,"integration":1,"signals":[{"delta":8.13,"nbAtoms":1,"multiplicity":"d","atoms":[39],"diaIDs":["ff}qb@AV}cePSNQJQFZIKJIKHudyjjZjh@J`@GzPPBIU@"],"js":[{"coupling":2.21,"multiplicity":"d"}]}]}],"meta":{"mw":293.36562,"mf":"C15H23N3O3","em":293.173942,"unsaturation":6,"rn":"857284-20-9","mfcd":"MFCD08060526","mpLow":"112","mpHigh":"115"}},{"smiles":"B3(C2(=CN=C(N1(CCN(CC1)C(=O)OC(C)(C)C))C=C2))(OC(C)(C)C(O3)(C)C)","solvent":"CDCl3","nucleus":"1H","names":["tert-butyl","4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]tetrahydro-1(2H)-pyrazinecarboxylate"],"ocl":{"idCode":"fcopR@LF\\AAZyhLbbTTbUrbRrbRbfcQRwkUUUT@EUUTP@@","coordinates":"!BM{w~o}\\Buwtwo_z@?c?W@nSkMxHw@oy@upHw_PD@upHw`oz@MxKQpH}MWz[KaOvHPhb??ouH"},"jcampURL":"./jcamp/158446.jdx","ranges":[{"from":1.2,"to":1.3,"integration":12,"signals":[{"delta":1.25,"nbAtoms":12,"multiplicity":"s","atoms":[48,49,50,51,52,53,54,55,56,57,58,59],"diaIDs":["fkpQ@KAkcgQ`fVTFQJQJSVIKJIKJYRLx{qZuUUP@UUSUTTDT@_iA@HeT","fkpQ@AV}ceV`fRtFQJQFZIKJIKJIJJFlgOQuUMUT@EUUTP@Ot``DRj@"]}]},{"from":1.3599999999999999,"to":1.46,"integration":9,"signals":[{"delta":1.41,"nbAtoms":9,"multiplicity":"s","atoms":[32,33,34,35,36,37,38,39,40],"diaIDs":["fkpQ@DLMpUV`fRtFQQQJI[QRIWJIJJLdgOQuUMTEPEUUTTHT@_iA@HeT","fkpQ@DLyYuV`fXtFQQQJIIZHiRJUJJLd[wQuUAPLUUUUTTHT@_iA@HeT","fkpQ@NJjJWQ`fZTFQQQIQYJJJIOJYRLyhqZpDEUUUUSUQP@Ot``DRj@","fkpQ@BT}YwQ`fUTFQQQIQYJKIJJJ]RLx[pXpDEUUUUSUQP@Ot``DRj@","fkpQ@KAkcgQ`fVTFQJQJSVIKJIKJYRLx{qZuUUP@UUSUTTDT@_iA@HeT"]}]},{"from":6.458349999999999,"to":6.58165,"integration":1,"signals":[{"delta":6.52,"nbAtoms":1,"multiplicity":"dd","atoms":[47],"diaIDs":["fkpQ@KAkcgQ`fVTFQJQJSVIKJIKJYRLx{qZuUUP@UUSUTTDT@_iA@HeT"],"js":[{"coupling":8.69,"multiplicity":"d"},{"coupling":0.63,"multiplicity":"d"}]}]},{"from":7.696575,"to":7.823424999999999,"integration":1,"signals":[{"delta":7.76,"nbAtoms":1,"multiplicity":"dd","atoms":[45],"diaIDs":["fkpQ@KAkcgQ`fVTFQJQJSVIKJIKJYRLx{qZuUUP@UUSUTTDT@_iA@HeT"],"js":[{"coupling":2.05,"multiplicity":"d"},{"coupling":8.69,"multiplicity":"d"}]}]},{"from":8.42,"to":8.520000000000001,"integration":1,"signals":[{"delta":8.47,"nbAtoms":1,"multiplicity":"m","atoms":[46],"diaIDs":["fkpQ@KAkcgQ`fVTFQJQJSVIKJIKJYRLx{qZuUUP@UUSUTTDT@_iA@HeT"]}]}],"meta":{"mw":389.30208,"mf":"C20H32N3O4B","em":389.248587,"unsaturation":null}},{"smiles":"C=12(C=CC=CC2(=NN(C=1C(=O)Cl)C))","solvent":"CDCl3","nucleus":"1H","names":["2-methyl-2H-indazole-3-carbonyl","chloride"],"ocl":{"idCode":"dk]H`BY@bLbfbbaRX]NZZjU`@","coordinates":"!BQBmYW~BZfMLZxA`l@[|@@[uH@lc|rKuH"},"jcampURL":"./jcamp/158452.jdx","meta":{"mw":194.62058,"mf":"C9H7N2OCl","em":194.02469,"unsaturation":7}},{"smiles":"C=12(C=CC=CC2(=NN(C=1C=O)C))","solvent":"CDCl3","nucleus":"1H","names":["2-methyl-2H-indazole-3-carbaldehyde","2-Methyl-2H-indazol-3-carboxaldehyd"],"ocl":{"idCode":"dcmH@LhLbTTTJU\\nmMUJp@@","coordinates":"!BAHlPZn`SvfAXSKz?@KxCrDJHPh`Cr@"},"jcampURL":"./jcamp/158458.jdx","meta":{"mw":160.17552,"mf":"C9H8N2O","em":160.063663,"unsaturation":7,"rn":"34252-54-5","mfcd":"MFCD00839530","mpLow":"75","mpHigh":"77"}},{"smiles":"C=12(C=CC=CC2(=NN(C=1CO)C))","solvent":"DMSO","nucleus":"1H","names":["(2-methyl-2H-indazol-3-yl)methanol"],"ocl":{"idCode":"dcmH@LhLbTTTJU\\nuMUJp@@","coordinates":"!BAHlPZn`SvfAXSKz?@KxCrDJHPh`Cr@"},"jcampURL":"./jcamp/158464.jdx","meta":{"mw":162.1914,"mf":"C9H10N2O","em":162.079313,"unsaturation":6}},{"smiles":"S1(C(=CC=C1)C2(=CC=CC(=C2)C=O))","solvent":"CDCl3","nucleus":"1H","names":["3-thien-2-ylbenzaldehyde"],"ocl":{"idCode":"dk\\H`C@HrQQJEJDjeZe@BX@@","coordinates":"!BKpjtaM_}Kh@CJC]Bwc}W@}\\Cog~wPm\\C"},"jcampURL":"./jcamp/158470.jdx","meta":{"mw":188.24952,"mf":"C11H8OS","em":188.029585,"unsaturation":null}},{"smiles":"S1(C(=CC=C1)C2(=CC=CC(=C2)CBr))","solvent":"CDCl3","nucleus":"1H","names":["2-[3-(bromomethyl)phenyl]thiophene","2-[3-(Brommethyl)-phenyl]-thiophen"],"ocl":{"idCode":"dk\\@P@qIBDee[mX]N`BIhP@","coordinates":"!BbDKH@xaB`W|h`rc}bLJAosAM}dBTILCf"},"jcampURL":"./jcamp/158476.jdx","meta":{"mw":253.16246,"mf":"C11H9BrS","em":251.960831,"unsaturation":null,"rn":"85553-44-2","mfcd":"MFCD08435867","mpLow":"57"}},{"smiles":"S1(C(=CC=C1)C2(=CC=CC(=C2)CO))","solvent":"CDCl3","nucleus":"1H","names":["(3-thien-2-ylphenyl)methanol","(3-Thien-2-ylphenyl)-methanol"],"ocl":{"idCode":"dk\\H`C@HrQQJEJDjeZe@Bh@@","coordinates":"!BS{KTqC^}cdA}RC_|?k|w_[]}?g|w@c]}"},"jcampURL":"./jcamp/158482.jdx","meta":{"mw":190.2654,"mf":"C11H10OS","em":190.045235,"unsaturation":null,"rn":"103669-00-7","mfcd":"MFCD06203108","mpLow":"46","mpHigh":"49"}},{"smiles":"S1(C(=CC=C1)C2(=CC=CC(=C2)CN))","solvent":"CDCl3","nucleus":"1H","names":["(3-thien-2-ylphenyl)methylamine","(3-Thien-2-ylphenyl)-methylamin"],"ocl":{"idCode":"dk^@`C@HrQQJEJDjeZe@Bh@@","coordinates":"!Bc}JTiG]]]dC]BE^|P[~wwW_]PW?WoG_]"},"jcampURL":"./jcamp/158488.jdx","meta":{"mw":189.28134,"mf":"C11H11NS","em":189.061219,"unsaturation":null,"rn":"859850-86-5","mfcd":"MFCD08435868"}},{"smiles":"S1(C(=CC=C1)C2(=CC=CC(=C2)C#N))","solvent":"CDCl3","nucleus":"1H","names":["3-thien-2-ylbenzonitrile","3-Thien-2-ylbenzonitril"],"ocl":{"idCode":"dk^@`C@HrQQJEJXjgZe@Hx@@","coordinates":"!Bc}JTiG]]]dC]BE^|P[~wwW_]u{qA_}_|"},"jcampURL":"./jcamp/158494.jdx","meta":{"mw":185.24958,"mf":"C11H7NS","em":185.029919,"unsaturation":null,"rn":"380626-35-7","mfcd":"MFCD02323389","mpLow":"58","mpHigh":"60"}},{"smiles":"S1(C(=CC=C1)C2(=CC=CC(=C2)CNC))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-(3-thien-2-ylbenzyl)amine"],"ocl":{"idCode":"dg~@`C@HrQQJEJEETkTh@UP@@","coordinates":"!Bc}JTiG]]]dC]BE^|P[~wwW_]PW?WoG_]zvP"},"jcampURL":"./jcamp/158500.jdx","meta":{"mw":203.30822,"mf":"C12H13NS","em":203.076869,"unsaturation":null}},{"smiles":"C1(=CC=CC=C1(C=O))(N2(CCCC2))","solvent":"CDCl3","nucleus":"1H","names":["2-pyrrolidin-1-ylbenzaldehyde"],"ocl":{"idCode":"dk^H@JAIYeg^WSXHJJH@@","coordinates":"!BRGw~ota}MwuH@oy??g}N`CAMMwt`imRD"},"jcampURL":"./jcamp/158506.jdx","ranges":[{"from":1.94,"to":2.04,"integration":4,"signals":[{"delta":1.99,"nbAtoms":4,"multiplicity":"m","atoms":[22,23,24,25],"diaIDs":["dg~H`BlIeIe^YTjtzj`HFHb`GzP`HeT","dg~H`DlIgHhheCDeSZ]UPDCDQPC}HPDRj@"]}]},{"from":3.31,"to":3.4099999999999997,"integration":4,"signals":[{"delta":3.36,"nbAtoms":4,"multiplicity":"m","atoms":[17,18,19,20],"diaIDs":["dg~H`FPIeInYYt]Ny``hh`A~dHBIU@","dg~H`DlIgHhheCDeSZ]UPDCDQPC}HPDRj@","dg~H`BlIeIe^YTjtzj`HFHb`GzP`HeT"]}]},{"from":10.03,"to":10.13,"integration":1,"signals":[{"delta":10.08,"nbAtoms":1,"multiplicity":"s","atoms":[13],"diaIDs":["dg~H`BlIeIfV[]itxHJJd`A~dHBIU@"]}]}],"meta":{"mw":175.23022,"mf":"C11H13NO","em":175.099714,"unsaturation":6}},{"smiles":"N1(CCCC1)(C=2(C=CC=CC=2C#N))","solvent":"CDCl3","nucleus":"1H","names":["2-pyrrolidin-1-ylbenzonitrile","2-Pyrrolidin-1-ylbenzonitril"],"ocl":{"idCode":"dk]@@@iIYeg^WSxHJJH@@","coordinates":"!B`W|Ao|b}UsuH@oz?@S?`IXD`M?t\\VICj"},"jcampURL":"./jcamp/158512.jdx","meta":{"mw":172.23028,"mf":"C11H12N2","em":172.100048,"unsaturation":7,"rn":"20925-25-1","mfcd":"MFCD08435870"}},{"smiles":"C1(CCCN(C1)CC2(=CC=CC(=C2)C=O))","solvent":"CDCl3","nucleus":"1H","names":["3-(piperidinomethyl)benzaldehyde","3-(Piperidinomethyl)-benzaldehyd"],"ocl":{"idCode":"foAa@@I@rIQIPjIIgKNX@Jjh`@@","coordinates":"!BRHIH_TbB?g?H_Tb}?k}H`da}R@K~Ora}RKw~Op"},"jcampURL":"./jcamp/158518.jdx","meta":{"mw":203.28398,"mf":"C13H17NO","em":203.131014,"unsaturation":6,"rn":"471930-01-5","mfcd":"MFCD07782418"}},{"smiles":"C2(CCCN(CC1(=CC=CC(=C1)I))C2)","solvent":"CDCl3","nucleus":"1H","names":["1-(3-iodobenzyl)piperidine","1-(3-Iodbenzyl)-piperidin"],"ocl":{"idCode":"dg~@`ABlrJIJEQITqw@AUUD@@","coordinates":"!BRGuH`oy?rGuHo_z?RHIH_T`B?k|h_Tb}?k|"},"jcampURL":"./jcamp/158524.jdx","meta":{"mw":301.16604,"mf":"C12H16NI","em":301.032747,"unsaturation":5,"rn":"859850-87-6","mfcd":"MFCD06797854"}},{"smiles":"C2(C1(=CC=NC=C1))(=NC(=C(S2)CO)C)","solvent":"DMSO","nucleus":"1H","names":["(4-methyl-2-pyrid-4-yl-1,3-thiazol-5-yl)methanol","(4-Methyl-2-pyrid-4-yl-1,3-thiazol-5-yl)-methanol"],"ocl":{"idCode":"dg}H`LmPBLdTTtRRNT]tsAPD@@","coordinates":"!BZLpWsNW@HNWjpE?e~ARfo}MhVW|`yR@UIg|"},"jcampURL":"./jcamp/158530.jdx","meta":{"mw":206.2684,"mf":"C10H10N2OS","em":206.051383,"unsaturation":null,"rn":"886851-57-6","mfcd":"MFCD09817497","mpLow":"156","mpHigh":"157.5"}},{"smiles":"C1(N(C)C=2(C=CC(=CC=2(C1))C(O)=O))","solvent":"DMSO","nucleus":"1H","names":["1-methylindoline-5-carboxylic","acid"],"ocl":{"idCode":"dk^D@EADfyVuxUuh@Jh`@","coordinates":"!B?iO}I_pe?Mk~dpHe@lW~DpC~?BW~d?zS"},"jcampURL":"./jcamp/158536.jdx","meta":{"mw":177.20234,"mf":"C10H11NO2","em":177.078979,"unsaturation":6}},{"smiles":"C1(N(C)C=2(C=CC(=CC=2(C1))C=O))","solvent":"CDCl3","nucleus":"1H","names":["1-methylindoline-5-carbaldehyde","1-Methylindolin-5-carboxaldehyd"],"ocl":{"idCode":"dcnH@IAIYVu[iU`@jb@@","coordinates":"!B?iO|I_sZ?iLBIPKE?aL@?ope?iO~dp"},"jcampURL":"./jcamp/158542.jdx","meta":{"mw":161.20334,"mf":"C10H11NO","em":161.084064,"unsaturation":6,"rn":"60082-02-2","mfcd":"MFCD03208513"}},{"smiles":"C1(N(C)C=2(C=CC(=CC=2(C1))N=C=O))","solvent":"CDCl3","nucleus":"1H","names":["5-isocyanato-1-methylindoline"],"ocl":{"idCode":"dk]H@DTDeYVuxUuX@Jh`@","coordinates":"!BOFT|fope?Ek~dpHe@lW~DpC~?BW~d?zS"},"jcampURL":"./jcamp/158548.jdx","meta":{"mw":174.2024,"mf":"C10H10N2O","em":174.079313,"unsaturation":7}},{"smiles":"C1(N(C=2(C=CC(=CC=2(C1))Br))C)","solvent":"CDCl3","nucleus":"1H","names":["5-bromo-1-methylindoline","5-Brom-1-methylindolin"],"ocl":{"idCode":"dmN@`ACDRYVuiaf@BjH@@","coordinates":"!BOFW|VozS@bTBq_xS@O{|I_zS?iL"},"jcampURL":"./jcamp/158554.jdx","meta":{"mw":212.0894,"mf":"C9H10NBr","em":210.99966,"unsaturation":5,"rn":"99848-78-9","mfcd":"MFCD09817498"}},{"smiles":"C1(C=2(C=C(C=CC=2(N(C1)C))N))","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-5-indolinamine"],"ocl":{"idCode":"dmM@@@UJf]|fFZ``J@@","coordinates":"!BM?qH?Oy?@TCW_PF@upJw`c]}M?p"},"jcampURL":"./jcamp/158560.jdx","meta":{"mw":148.20828,"mf":"C9H12N2","em":148.100048,"unsaturation":5}},{"smiles":"C1(N(C)C=2(C=CC(=CC=2(C1))CNC))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-(1-methylindolin-5-yl)methylamine","N-Methyl-(1-methylindolin-5-yl)-methylamin"],"ocl":{"idCode":"dk]@@@uJf]}RXYjB@j`@@","coordinates":"!Bm?sH@oy?_h@wo_z@M?pw`k]}SsqOPt||"},"jcampURL":"./jcamp/158566.jdx","meta":{"mw":176.26204,"mf":"C11H16N2","em":176.131348,"unsaturation":5,"rn":"906352-81-6","mfcd":"MFCD09817499"}},{"smiles":"C=2(N=CC(N1(CCCC(C1)C(O)=O))=NC=2C)","solvent":"DMSO","nucleus":"1H","names":["1-(6-methylpyrazin-2-yl)piperidine-3-carboxylic","acid","1-(6-methylpyrazin-2-yl)piperidine-3-carboxylic acid","1-(6-Methylpyrazin-2-yl)-piperidin-3-carbonsäure"],"ocl":{"idCode":"f`qp`@FJlABS\\k]k\\eYsUUP@T@@@","coordinates":"!B?k|w_Ta}b@K~ora}bKuH@gz?RGw~@D`BRHK~@Da}"},"jcampURL":"./jcamp/158572.jdx","meta":{"mw":221.2591,"mf":"C11H15N3O2","em":221.116427,"unsaturation":6,"rn":"930111-02-7","mfcd":"MFCD09879914","mpLow":"185","mpHigh":"186.5"}},{"smiles":"C=1(N=CC(=NC=1C)N2(CCCC(C2)CO))","solvent":"CDCl3","nucleus":"1H","names":["[1-(6-methylpyrazin-2-yl)piperid-3-yl]methanol","[1-(6-Methylpyrazin-2-yl)-piperid-3-yl]-methanol"],"ocl":{"idCode":"foAq@@JRLAIYV{VXHujjj@B`@@","coordinates":"!BR@IH_X`B?k|h_Xb}R@I~ota}?`AH@dbB?`AH_P"},"jcampURL":"./jcamp/158578.jdx","meta":{"mw":207.27598,"mf":"C11H17N3O","em":207.137162,"unsaturation":5,"rn":"937795-91-0","mfcd":"MFCD09879916","mpLow":"68","mpHigh":"70.5"}},{"smiles":"C=1(N=CC(=NC=1C)N2(CC(CCC2)C(OCC)=O))","solvent":"CDCl3","nucleus":"1H","names":["ethyl","1-(6-methylpyrazin-2-yl)piperidine-3-carboxylate","ethyl 1-(6-methylpyrazin-2-yl)piperidine-3-carboxylate","1-(6-Methylpyrazin-2-yl)-piperidin-3-carbonsäureethylester"],"ocl":{"idCode":"fdyp`@AF|ABSKJ}vmKW`mUUT@E@@@","coordinates":"!B?k|w_Ta}MpJH@oz?Mwth_Xb}R@I~ota}?`AH@dbB?`AH_P"},"jcampURL":"./jcamp/158584.jdx","meta":{"mw":249.31286,"mf":"C13H19N3O2","em":249.147727,"unsaturation":6,"rn":"926921-61-1","mfcd":"MFCD09817500"}},{"smiles":"C=1(N=CC(=NC=1C)N2(CCCC(C2)CCl))","solvent":"CDCl3","nucleus":"1H","names":["2-[3-(chloromethyl)piperidino]-6-methylpyrazine","2-[3-(Chlormethyl)piperidino]-6-methylpyrazin"],"ocl":{"idCode":"foApB@JRLBHRVUnufBMZjj`@h@@","coordinates":"!BR@IH_X`B?k|h_Xb}R@I~ota}?`AH@dbB?`AH_P"},"jcampURL":"./jcamp/158590.jdx","meta":{"mw":225.72204,"mf":"C11H16N3Cl","em":225.103274,"unsaturation":5,"rn":"937795-92-1","mfcd":"MFCD09879918"}},{"smiles":"C=1(N(N=CC=1)C)(C2(=CC=CC(=C2)S(Cl)(=O)=O))","solvent":"CDCl3","nucleus":"1H","names":["3-(1-methyl-1H-pyrazol-5-yl)benzenesulfonyl","chloride"],"ocl":{"idCode":"f`qPa@MVQ`DQ@HrJPqISSQBU[tl@QMP`@@","coordinates":"!BOIhRDhLZ?BW|vozS@bW|I_qZ?iLBI_zl?Ek~dpC~"},"jcampURL":"./jcamp/158596.jdx","meta":{"mw":256.71246,"mf":"C10H9N2O2ClS","em":256.007325,"unsaturation":null}},{"smiles":"C=1(N(N=CC=1)C)(C2(=CC=CC(=C2)N=C=O))","solvent":"CDCl3","nucleus":"1H","names":["5-(3-isocyanatophenyl)-1-methyl-1H-pyrazole","5-(3-Isocyanatphenyl)-1-methyl-1H-pyrazol"],"ocl":{"idCode":"foAq@@DJLAIVUnyyHse`BIjD@@","coordinates":"!B?BW|vope?Mk~dpHe?BW|VozS@bW~kOqZ?iL@?`"},"jcampURL":"./jcamp/158602.jdx","meta":{"mw":199.21246,"mf":"C11H9N3O","em":199.074562,"unsaturation":9,"rn":"941716-86-5","mfcd":"MFCD09817502","mpLow":"46","mpHigh":"48"}},{"smiles":"C=1(C2(=C(SC=1)CCOC2(C)CC(=O)OC3(=C(C(=C(C(=C3F)F)F)F)F)))","solvent":"CDCl3","nucleus":"1H","names":["pentafluorophenyl","(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)acetate"],"ocl":{"idCode":"fi{Aa`AFl@HcHYdJrGY@\\adbbRtatrbbffvJ\\DUmLuUMADQU@@@","coordinates":"!BY|IhPhE`ysw~XN]BerHWoPE`b@HWH`E`ysvw@c_}?hA~_{\\Bb@Jw@k_}@PC~@K\\B"},"jcampURL":"./jcamp/158608.jdx","meta":{"mw":378.31634,"mf":"C16H11O3F5S","em":378.034905,"unsaturation":null}},{"smiles":"C1(CSCCC1(C(O)=O))","solvent":"DMSO","nucleus":"1H","names":["tetrahydrothiopyran-4-carboxylic","acid","tetrahydrothiopyran-4-carboxylic acid","Tetrahydrothiopyran-4-carbonsäure"],"ocl":{"idCode":"didD`ND@aJUvJjjf`@","coordinates":"!Bb@Jw@ox@?`Bw?Oz@R@Hw@`"},"jcampURL":"./jcamp/158614.jdx","meta":{"mw":146.2094,"mf":"C6H10O2S","em":146.04015,"unsaturation":null,"rn":"89489-53-2","mfcd":"MFCD09879921","mpLow":"111","mpHigh":"112.5"}},{"smiles":"C1(C(CCSC1)C=O)","solvent":"CDCl3","nucleus":"1H","names":["tetrahydrothiopyran-4-carbaldehyde"],"ocl":{"idCode":"daDH`N@HRe]Jjjf@@","coordinates":"!Bb@Jw@ox@?`Bw?Ox@m?p"},"jcampURL":"./jcamp/158620.jdx","meta":{"mw":130.2104,"mf":"C6H10OS","em":130.045235,"unsaturation":null}},{"smiles":"C1(C(CCSC1)CN).Cl","solvent":"DMSO","nucleus":"1H","names":["(tetrahydrothiopyran-4-ylmethyl)amine","hydrochloride","(tetrahydrothiopyran-4-ylmethyl)amine hydrochloride","Tetrahydrothiopyran-4-ylmethylamin Hydrochlorid"],"ocl":{"idCode":"diF@PABH`HPYWZZjj`@","coordinates":"!BJozH@k\\B?`C~@K_|?h@w@`"},"jcampURL":"./jcamp/158626.jdx","meta":{"mw":167.70316,"mf":"C6H14NClS","em":167.053546,"unsaturation":null,"rn":"950603-21-1","mfcd":"MFCD09879925","mpLow":"255","mpHigh":"257"}},{"smiles":"N2(N=C(C=C2(C1(=CC=CC=C1CO)))C(F)(F)F)(C)","solvent":"CDCl3","nucleus":"1H","names":["{2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}methanol","{2-[1-Methyl-3-(trifluormethyl)-1H-pyrazol-5-yl]-phenyl}-methanol"],"ocl":{"idCode":"fdyQC@J\\bBPQHXdLbdLRRtTRWA^CUMM@PT@@@","coordinates":"!BKJ^@cephS\\?|m}}YJ{lqor[_M?tw@gz?Mww~`C_}?g|w@`"},"jcampURL":"./jcamp/158632.jdx","meta":{"mw":256.22634,"mf":"C12H11N2OF3","em":256.082347,"unsaturation":7,"rn":"892502-29-3","mfcd":"MFCD09817511","mpLow":"42.5","mpHigh":"44"}},{"smiles":"N2(N=C(C=C2(C=1(C(=CC=CC=1)Br)))C(F)(F)F)(C)","solvent":"CDCl3","nucleus":"1H","names":["5-(2-bromophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole","5-(2-Bromphenyl)-1-methyl-3-(trifluormethyl)-1H-pyrazol"],"ocl":{"idCode":"fhiP@`NJAbNdOR@YCHhheEhjiFRTZBBRjjD@@","coordinates":"!B?k}H_S]}R@K~_?y?fILZXC]}fJs~oxC~kI`@_od`?H`"},"jcampURL":"./jcamp/158638.jdx","meta":{"mw":305.09652,"mf":"C11H8N2BrF3","em":303.982293,"unsaturation":7,"rn":"906352-89-4","mfcd":"MFCD09817512"}},{"smiles":"N2(N=C(C=C2(C=1(C(=CC=CC=1)CN)))C(F)(F)F)(C)","solvent":"CDCl3","nucleus":"1H","names":["2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzylamine"],"ocl":{"idCode":"fdypC@J\\bBPQHXdLbdLRRtTRWA^CUMM@PT@@@","coordinates":"!B_pGyHOrHdz\\ZG{?~iyMeG?z?Mwtw@oy?Mww~`C]}?g|w@`"},"jcampURL":"./jcamp/158644.jdx","meta":{"mw":255.24228,"mf":"C12H12N3F3","em":255.098331,"unsaturation":7}},{"smiles":"N2(N=C(C=C2(C=1(C(=CC=CC=1)C#N)))C(F)(F)F)(C)","solvent":"CDCl3","nucleus":"1H","names":["2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzonitrile"],"ocl":{"idCode":"fdypC@J\\BBPQHXdLbdLRRtTRWA^cUMMAAd@@@","coordinates":"!B_pGyHOrHdz\\ZG{?~iyMeG?z?Mwtw@oy??h@w_S]}?hC~_p"},"jcampURL":"./jcamp/158650.jdx","meta":{"mw":251.21052,"mf":"C12H8N3F3","em":251.067031,"unsaturation":9}},{"smiles":"N2(N=C(C(F)(F)F)C=C2(C=1(C(=CC=CC=1)CNC)))(C)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzylamine","N-Methyl-2-[1-methyl-3-(trifluormethyl)-1H-pyrazol-5-yl]-benzylamin"],"ocl":{"idCode":"flepC@J\\bBPQHXdLbdLRRtTRQxKpZiihBBh@@","coordinates":"!B_pGyHOrHdz\\ZG{?~iyMeG?z?Mwtw@oz?Mww~`C]}?g|w@c]}"},"jcampURL":"./jcamp/158656.jdx","meta":{"mw":269.26916,"mf":"C13H14N3F3","em":269.113981,"unsaturation":7,"rn":"898598-62-4","mfcd":"MFCD09817515"}},{"smiles":"S1(C(=CC=C1)C2(CCOCC2)(C(O)=O))","solvent":"DMSO","nucleus":"1H","names":["4-thien-2-yltetrahydropyran-4-carboxylic","acid","4-thien-2-yltetrahydropyran-4-carboxylic acid","4-Thien-2-yltetrahydropyran-4-carbonsäure"],"ocl":{"idCode":"dg|L`IVpBLdTVdtRNT]tsTuU@@","coordinates":"!BizrXkAi`exMeXK\\BR@MwO_z@MwvAoxE?m{t"},"jcampURL":"./jcamp/158662.jdx","meta":{"mw":212.26828,"mf":"C10H12O3S","em":212.050715,"unsaturation":null,"rn":"880166-18-7","mfcd":"MFCD09817516","mpLow":"146.5","mpHigh":"148.5"}},{"smiles":"S1(C(=CC=C1)C2(CCOCC2)(C(Cl)=O))","solvent":"CDCl3","nucleus":"1H","names":["4-thien-2-yltetrahydropyran-4-carbonyl","chloride"],"ocl":{"idCode":"dg|DPDlHc`aInfUU[tyjijjP@","coordinates":"!BR@K~`Ha}jKqH@w\\}fILZXHF?`W~XkHC~m{t"},"jcampURL":"./jcamp/158668.jdx","meta":{"mw":230.71434,"mf":"C10H11O2ClS","em":230.016827,"unsaturation":null}},{"smiles":"S1(C(=CC=C1)C2(CCOCC2)(C=O))","solvent":"CDCl3","nucleus":"1H","names":["4-thien-2-yltetrahydropyran-4-carbaldehyde"],"ocl":{"idCode":"dk\\D`IL@aJYzu|kSifijh@@","coordinates":"!BizrXkAi`exMeXK\\BR@MwOS]}`[~A_{^}"},"jcampURL":"./jcamp/158674.jdx","meta":{"mw":196.26928,"mf":"C10H12O2S","em":196.0558,"unsaturation":null}},{"smiles":"S1(C(=CC=C1)C2(CCOCC2)(N=C=O))","solvent":"CDCl3","nucleus":"1H","names":["4-isocyanato-4-thien-2-yltetrahydropyran","4-Isocyanat-4-thien-2-yltetrahydropyran"],"ocl":{"idCode":"dg~D`FNpBDigkU\\k[ifiij@@","coordinates":"!BizrXkAi`exMeXK\\BR@MwOS]}`[~A_{\\Bm{t"},"jcampURL":"./jcamp/158680.jdx","meta":{"mw":209.26834,"mf":"C10H11NO2S","em":209.051049,"unsaturation":null,"rn":"926921-63-3","mfcd":"MFCD09879931","mpLow":"49.5","mpHigh":"52.5"}},{"smiles":"S1(C(=CC=C1)C2(CCOCC2)(CO))","solvent":"CDCl3","nucleus":"1H","names":["(4-thien-2-yltetrahydropyran-4-yl)methanol","(4-Thien-2-yltetrahydropyran-4-yl)-methanol"],"ocl":{"idCode":"dk\\D`ML@aJYzu\\iSifjjh@@","coordinates":"!BizrXkAi`exMeXD`C]svw@hF?`W|w_[^}"},"jcampURL":"./jcamp/158686.jdx","meta":{"mw":198.28516,"mf":"C10H14O2S","em":198.07145,"unsaturation":null,"rn":"906352-94-1","mfcd":"MFCD09879932","mpLow":"78","mpHigh":"80"}},{"smiles":"S1(C(=CC=C1)C2(CCOCC2)(CN))","solvent":"CDCl3","nucleus":"1H","names":["(4-thien-2-yltetrahydropyran-4-yl)methylamine","(4-Thien-2-yltetrahydropyran-4-yl)-methylamin"],"ocl":{"idCode":"dk^H`ML@aJYzu\\iSifjjh@@","coordinates":"!BizrXkAi`exMeXD`C]svw@hF?`W|w_[^}"},"jcampURL":"./jcamp/158692.jdx","meta":{"mw":197.3011,"mf":"C10H15NOS","em":197.087434,"unsaturation":null,"rn":"906422-74-0","mfcd":"MFCD09817518","bpLow":"150","bpPressure":0.2}},{"smiles":"S3(C(C1(CCOCC1)(COS(C2(=CC=C(C=C2)C))(=O)=O))=CC=C3)","solvent":"CDCl3","nucleus":"1H","names":["(4-thien-2-yltetrahydropyran-4-yl)methyl","toluene-4-sulfonate","(4-thien-2-yltetrahydropyran-4-yl)methyl toluene-4-sulfonate","Toluol-4-sulfonsäure-(4-thien-2-yltetrahydropyran-4-yl)ymethylester"],"ocl":{"idCode":"fns@Q@HHpt@QxHrRPjIIRKQIIISdmKUZ``jIjjI@@","coordinates":"!Bb@H[iHa}MwuH@gz?MpJH_S]}MwvhoD`C]svw@ibSFfBAoxE?MwvXkHC~m{t"},"jcampURL":"./jcamp/158698.jdx","meta":{"mw":352.4738,"mf":"C17H20O4S2","em":352.0803,"unsaturation":null,"rn":"921938-87-6","mfcd":"MFCD09879933","mpLow":"103.5","mpHigh":"105"}},{"smiles":"S1(C(=CC=C1)C2(CCOCC2)(CNC))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-(4-thien-2-yltetrahydropyran-4-yl)methylamine","N-Methyl-(4-thien-2-yltetrahydropyran-4-yl)methylamin"],"ocl":{"idCode":"dg~H`ML@aJYzu_JTzYjjj`@","coordinates":"!BizrXkAi`exMeXD`C]svw@hF?`W|w_[^}mpH"},"jcampURL":"./jcamp/158704.jdx","meta":{"mw":211.32798,"mf":"C11H17NOS","em":211.103084,"unsaturation":null,"rn":"916790-87-9","mfcd":"MFCD09879934"}},{"smiles":"N1(C(CN)=CC=N1)(C)","solvent":"CDCl3","nucleus":"1H","names":["(1-methyl-1H-pyrazol-5-yl)methylamine"],"ocl":{"idCode":"daG@@@cldTRNUMUH@@","coordinates":"!BYyOeXF^l?g}??a}ef]|"},"jcampURL":"./jcamp/158710.jdx","meta":{"mw":111.14746,"mf":"C5H9N3","em":111.079647,"unsaturation":3}},{"smiles":"N2(N=CC=C2(C(=O)OC1(=C(C(=C(C(=C1F)F)F)F)F)))(C)","solvent":"CDCl3","nucleus":"1H","names":["pentafluorophenyl","1-methyl-1H-pyrazole-5-carboxylate"],"ocl":{"idCode":"fbuPb`OQuXD`RPYHBdERBSLw_msOIQsADQTtuB@@","coordinates":"!BTCKhtxy@T[|ptf^ltCJXTtz@ShCPTibSL[|ptaaSFnAXKKy?@Ox"},"jcampURL":"./jcamp/158716.jdx","meta":{"mw":292.1627,"mf":"C11H5N2O2F5","em":292.027118,"unsaturation":8}},{"smiles":"N1(N=CC=C1(CNC))(C)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-(1-methyl-1H-pyrazol-5-yl)methylamine","N-Methyl-(1-methyl-1H-pyrazol-5-yl)-methylamin"],"ocl":{"idCode":"dig@@@cldTRJrijjP@","coordinates":"!BYyOeXF^l?g}??a}e^uP_YP"},"jcampURL":"./jcamp/158722.jdx","meta":{"mw":125.17434,"mf":"C6H11N3","em":125.095297,"unsaturation":3,"rn":"930111-04-9","mfcd":"MFCD03419812","bpLow":"102","bpPressure":15}},{"smiles":"N1(CCOCC1)(C2(=NC=C(S2)C=O))","solvent":"CDCl3","nucleus":"1H","names":["2-morpholino-1,3-thiazole-5-carbaldehyde","2-Morpholino-1,3-thiazol-5-carboxaldehyd"],"ocl":{"idCode":"dk]D`LJS@HRf[m_JtzYjZj@@","coordinates":"!BZLpWsNW@HNWjpE?e^c|dqEe?p@U@a\\Pd"},"jcampURL":"./jcamp/158728.jdx","meta":{"mw":198.2454,"mf":"C8H10N2O2S","em":198.046298,"unsaturation":null,"rn":"1011-41-2","mfcd":"MFCD01568825","mpLow":"162.5","mpHigh":"164.5"}},{"smiles":"C=2(C(=NC(OC1(=CC=CC(=C1)N=C=O))=CN=2)C)","solvent":"CDCl3","nucleus":"1H","names":["2-(3-isocyanatophenoxy)-6-methylpyrazine"],"ocl":{"idCode":"fhip`@DZ\\@RRlk_JwIN|l@Q@A@@@","coordinates":"!BRGuH@da}R@K~_|a}RKuH@gz?RGvH?Gz?RGuHo_y?R@H"},"jcampURL":"./jcamp/158734.jdx","meta":{"mw":227.22246,"mf":"C12H9N3O2","em":227.069477,"unsaturation":10}},{"smiles":"C=2(C(C)=NC(OC1(=CC=CC(=C1)CN))=CN=2)","solvent":"CDCl3","nucleus":"1H","names":["3-[(6-methylpyrazin-2-yl)oxy]benzylamine","3-[(6-Methylpyrazin-2-yl)-oxy]-benzylamin"],"ocl":{"idCode":"f`qq@@LB|CIEEDdeMFKRkT@@AE@@@","coordinates":"!BRGtw_Xc|_k?W@gz?RGuHoS]}Mww~_t`B?g|w@c]}"},"jcampURL":"./jcamp/158740.jdx","meta":{"mw":215.25522,"mf":"C12H13N3O","em":215.105862,"unsaturation":8,"rn":"941716-89-8","mfcd":"MFCD09817526"}},{"smiles":"C=2(C(=NC(OC1(=CC=C(C=C1)C(O)=O))=CN=2)C)","solvent":"DMSO","nucleus":"1H","names":["4-[(6-methylpyrazin-2-yl)oxy]benzoic","acid","4-[(6-methylpyrazin-2-yl)oxy]benzoic acid","4-[(6-Methylpyrazin-2-yl)-oxy]-benzoesäure"],"ocl":{"idCode":"fhiQ`@MN@bRS\\kkJwAN|t@E@A@@@","coordinates":"!BROtAox`BRGu~@HbBb@I~@HbBrGtH@oy?R@MH?PF?bHH"},"jcampURL":"./jcamp/158746.jdx","meta":{"mw":230.2224,"mf":"C12H10N2O3","em":230.069143,"unsaturation":9,"rn":"906353-00-2","mfcd":"MFCD09817529","mpLow":"188","mpHigh":"189.5"}},{"smiles":"C=2(C(=NC(OC1(=CC=C(C=C1)C(Cl)=O))=CN=2)C)","solvent":"CDCl3","nucleus":"1H","names":["4-[(6-methylpyrazin-2-yl)oxy]benzoyl","chloride"],"ocl":{"idCode":"fhiPb@MNQHDPdwJzrmpSoS@AP@P@@@","coordinates":"!B_h@w?H`BRGu~@HbBb@I~@HbBrGtH@oy?R@MH?PF?bHH"},"jcampURL":"./jcamp/158752.jdx","meta":{"mw":248.66846,"mf":"C12H9N2O2Cl","em":248.035255,"unsaturation":9}},{"smiles":"C=2(C(C)=NC(OC1(=CC=C(C=C1)C=O))=CN=2)","solvent":"CDCl3","nucleus":"1H","names":["4-[(6-methylpyrazin-2-yl)oxy]benzaldehyde","4-[(6-Methylpyrazin-2-yl)-oxy]-benzaldehyd"],"ocl":{"idCode":"f`qP`@EV@IIYWVUf\\ly`@h@H@@@","coordinates":"!B_hBH@da}_`BH`h`B_`BH`la}B@K~_t`CROtAoxbB"},"jcampURL":"./jcamp/158758.jdx","meta":{"mw":214.2234,"mf":"C12H10N2O2","em":214.074228,"unsaturation":9,"rn":"906353-01-3","mfcd":"MFCD09817531","mpLow":"72","mpHigh":"73"}},{"smiles":"C=2(C(=NC(OC1(=CC=C(C=C1)N=C=O))=CN=2)C)","solvent":"CDCl3","nucleus":"1H","names":["2-(4-isocyanatophenoxy)-6-methylpyrazine"],"ocl":{"idCode":"fhip`@DZ\\BRRlkkJwAN|l@E@A@@@","coordinates":"!Bb@I~`H`BrGu~@HbBb@I~@HbBrGtH@oy?R@MH?PF?bHH"},"jcampURL":"./jcamp/158764.jdx","meta":{"mw":227.22246,"mf":"C12H9N3O2","em":227.069477,"unsaturation":10}},{"smiles":"C=2(C(C)=NC(OC1(=CC=C(C=C1)CO))=CN=2)","solvent":"CDCl3","nucleus":"1H","names":["{4-[(6-methylpyrazin-2-yl)oxy]phenyl}methanol","{4-[(6-Methylpyrazin-2-yl)-oxy]-phenyl}-methanol"],"ocl":{"idCode":"f`qP`@LBA{IEEDdeMTKRkT@@AE@@@","coordinates":"!BrGvwoP`B?g|A_s_|R@MH?[^}mwtAoxbBMpJw_S_|"},"jcampURL":"./jcamp/158770.jdx","meta":{"mw":216.23928,"mf":"C12H12N2O2","em":216.089878,"unsaturation":8,"rn":"906353-02-4","mfcd":"MFCD09817533"}},{"smiles":"C=2(C(C)=NC(OC1(=CC=C(C=C1)CN))=CN=2)","solvent":"CDCl3","nucleus":"1H","names":["4-[(6-methylpyrazin-2-yl)oxy]benzylamine","4-[(6-Methylpyrazin-2-yl)-oxy]-benzylamin"],"ocl":{"idCode":"f`qq@@LB|CIEEDdeMTKRkT@@AE@@@","coordinates":"!BrGvwoP`B?g|A_s_|R@MH?[^}mwtAoxbBMpJw_S_|"},"jcampURL":"./jcamp/158776.jdx","meta":{"mw":215.25522,"mf":"C12H13N3O","em":215.105862,"unsaturation":8,"rn":"926921-67-7","mfcd":"MFCD09879937"}},{"smiles":"C=2(C(=NC(OC1(=CC=C(C=C1)C(OCC)=O))=CN=2)C)","solvent":"CDCl3","nucleus":"1H","names":["ethyl","4-[(6-methylpyrazin-2-yl)oxy]benzoate"],"ocl":{"idCode":"fleQ`@KA@cRSKJ~lkRTFKTDAP@P@@@","coordinates":"!BROtAox`BmwuH_Wx@@[~H`h`B_`BH`la}B@K~_t`CROtAoxbB"},"jcampURL":"./jcamp/158782.jdx","meta":{"mw":258.27616,"mf":"C14H14N2O3","em":258.100443,"unsaturation":9}},{"smiles":"C=2(C(C)=NC(OC1(=CC=C(C=C1)CCl))=CN=2)","solvent":"CDCl3","nucleus":"1H","names":["2-[4-(chloromethyl)phenoxy]-6-methylpyrazine"],"ocl":{"idCode":"f`qQB@EVDBHRVUueYgKNh@J@B@@@","coordinates":"!BROvH@da}_`BH`h`B_`BH`la}B@K~_t`CROtAoxbB"},"jcampURL":"./jcamp/158788.jdx","meta":{"mw":234.68534,"mf":"C12H11N2OCl","em":234.05599,"unsaturation":8}},{"smiles":"C=2(C(=NC(OC1(=CC=C(C=C1)CNC))=CN=2)C)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-4-[(6-methylpyrazin-2-yl)oxy]benzylamine","N-Methyl-4-[(6-methylpyrazin-2-yl)-oxy]-benzylamin"],"ocl":{"idCode":"fhiq@@LB|CIEEDdeMTaZUZ`@@Hj@@@","coordinates":"!BrGvwoP`B?g|A_s_|R@MH?[^}mwtAoxbBMpJw_S_|mwt"},"jcampURL":"./jcamp/158794.jdx","meta":{"mw":229.2821,"mf":"C13H15N3O","em":229.121512,"unsaturation":8,"rn":"912569-67-6","mfcd":"MFCD09817536"}},{"smiles":"S1(C(=CN=C1(Cl))C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["2-chloro-1,3-thiazole-5-carboxylic","acid","2-chloro-1,3-thiazole-5-carboxylic acid","2-Chlor-1,3-thiazol-5-carbonsäure"],"ocl":{"idCode":"difDPLxPbDBDfUxjijY@@","coordinates":"!BGqigd~U`Yzq??a}e^uRYwp"},"jcampURL":"./jcamp/158800.jdx","meta":{"mw":163.58388,"mf":"C4H2NO2ClS","em":162.949476,"unsaturation":null,"rn":"101012-12-8","mfcd":"MFCD02187331","mpLow":"161","mpHigh":"166"}},{"smiles":"S1(C(=CN=C1(Cl))C(Cl)=O)","solvent":"CDCl3","nucleus":"1H","names":["2-chloro-1,3-thiazole-5-carbonyl","chloride"],"ocl":{"idCode":"difHpLDHa@chaIe^JjZiP@","coordinates":"!BGqigd~U`Yzq??a}ef]}{U@"},"jcampURL":"./jcamp/158806.jdx","meta":{"mw":182.02994,"mf":"C4HNOCl2S","em":180.915588,"unsaturation":null}},{"smiles":"S1(C(Cl)=NC=C1C=O)","solvent":"CDCl3","nucleus":"1H","names":["2-chloro-1,3-thiazole-5-carbaldehyde"],"ocl":{"idCode":"daFHPLxHa@aIe\\jijT@@","coordinates":"!BGqigd~U`Yzq??a}ef]|"},"jcampURL":"./jcamp/158812.jdx","meta":{"mw":147.58488,"mf":"C4H2NOClS","em":146.954561,"unsaturation":null}},{"smiles":"C=2(C=CC(C1(=NOC(=C1)C(O)=O))=CC=2)","solvent":"DMSO","nucleus":"1H","names":["3-phenylisoxazole-5-carboxylic","acid","3-phenylisoxazole-5-carboxylic acid","3-Phenylisoxazol-5-carbonsäure"],"ocl":{"idCode":"dg~L@FABR[evU[cmjZ`@P@@","coordinates":"!BaBmYwv@ZfELZxAbl@@DlfH@qSU@lfBrXs]@"},"jcampURL":"./jcamp/158818.jdx","meta":{"mw":189.16958,"mf":"C10H7NO3","em":189.042594,"unsaturation":8,"rn":"14442-12-7","mfcd":"MFCD01936010","mpLow":"178","mpHigh":"179.5"}},{"smiles":"C=2(C=CC(C1(=NOC(=C1)C(Cl)=O))=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["3-phenylisoxazole-5-carbonyl","chloride"],"ocl":{"idCode":"dg~D`FP`bDfy]eVx{ffh@D@@","coordinates":"!BIlB{UF@ZfELZxAbl@@DlfH@qSU@lfBrXs]@"},"jcampURL":"./jcamp/158824.jdx","meta":{"mw":207.61564,"mf":"C10H6NO2Cl","em":207.008706,"unsaturation":8}},{"smiles":"S2(C=C(C1(=CC(=CC=C1)N))C=C2)","solvent":"CDCl3","nucleus":"1H","names":["3-thien-3-ylaniline","3-(3-Thienyl)-anilin"],"ocl":{"idCode":"dcn@`E@HRe^UlJ]iX@b@@","coordinates":"!B[{TLa~y?py\\w_[^B_k|w?]_}}tJ~op"},"jcampURL":"./jcamp/158830.jdx","meta":{"mw":175.25446,"mf":"C10H9NS","em":175.045569,"unsaturation":null,"rn":"161886-96-0","mfcd":"MFCD06740169","mpLow":"89"}},{"smiles":"S1(C=C(C=C1)C2(=CC(=CC=C2)CNC))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-(3-thien-3-ylbenzyl)amine"],"ocl":{"idCode":"dg~@`C@HrQIZIJEXTkRp@UP@@","coordinates":"!B_pdRSzf?v~oW`p}Bwk?W`}]Cwg?wpm]C}|H"},"jcampURL":"./jcamp/158836.jdx","meta":{"mw":203.30822,"mf":"C12H13NS","em":203.076869,"unsaturation":null}},{"smiles":"C=1(C(=C(C=CC=1)CN2(CCOCC2))I)","solvent":"CDCl3","nucleus":"1H","names":["4-(2-iodobenzyl)morpholine"],"ocl":{"idCode":"dg~H`AlJsHhhdcDdwG\\AAUTP@@","coordinates":"!B?k}H_S]}?g}H@oy?mwuH__z?ROqH_Xa}R@H"},"jcampURL":"./jcamp/158842.jdx","meta":{"mw":303.13816,"mf":"C11H14NOI","em":303.012012,"unsaturation":5}},{"smiles":"C=1(C(=C(C=CC=1)CN2(CCOCC2))CN)","solvent":"CDCl3","nucleus":"1H","names":["1-[2-(morpholin-4-ylmethyl)phenyl]methanamine","1-[2-(Morpholin-4-ylmethyl)-phenyl]-methanamin"],"ocl":{"idCode":"foAQ@@JN@eJzsJdhZuUTAAP@@","coordinates":"!BMww~`C\\BmpK~`C\\BMwtw@oy?Mww~`K]}?g|w@`"},"jcampURL":"./jcamp/158848.jdx","meta":{"mw":206.28792,"mf":"C12H18N2O","em":206.141913,"unsaturation":5,"rn":"91271-82-8","mfcd":"MFCD06655814"}},{"smiles":"C=1(C(=C(C=CC=1)CN2(CCOCC2))N)","solvent":"CDCl3","nucleus":"1H","names":["2-(morpholin-4-ylmethyl)aniline"],"ocl":{"idCode":"dg}H@JTDiWVYrh{jj``H@@","coordinates":"!BMww~`C\\BmpK~`C\\BMwtw@oy??h@w_[]}?g|"},"jcampURL":"./jcamp/158854.jdx","meta":{"mw":192.26104,"mf":"C11H16N2O","em":192.126263,"unsaturation":5}},{"smiles":"C=1(C(=C(C=CC=1)CN2(CCOCC2))C#N)","solvent":"CDCl3","nucleus":"1H","names":["2-(morpholin-4-ylmethyl)benzonitrile"],"ocl":{"idCode":"foAQ@@JV@eJzsJdhYuUTDFP@@","coordinates":"!BMww~`C\\BmpK~`C\\BMwtw@oy??h@w_[]}_`C~_p"},"jcampURL":"./jcamp/158860.jdx","meta":{"mw":202.25616,"mf":"C12H14N2O","em":202.110613,"unsaturation":7}},{"smiles":"C1(=CC(=CS1)C2(=CC=C(C=C2)C(=O)Cl))","solvent":"CDCl3","nucleus":"1H","names":["4-thien-3-ylbenzoyl","chloride"],"ocl":{"idCode":"dg|HPDBHLHR[e]exSnX@IiH@@","coordinates":"!Br@NAoxbBR@N~@HbBbDI~`HbBCd@pKTAfUDP"},"jcampURL":"./jcamp/158866.jdx","meta":{"mw":222.69458,"mf":"C11H7OClS","em":221.990612,"unsaturation":null}},{"smiles":"C1(=CC(=CS1)C2(=CC=C(C=C2)C=O))","solvent":"CDCl3","nucleus":"1H","names":["4-(3-thienyl)benzaldehyde","4-(3-Thienyl)-benzaldehyd"],"ocl":{"idCode":"dk\\H`C@HRe^UwBeZV@BX@@","coordinates":"!BoqfB]wF?j{mwoPE?u{qwoW^}mwqwoS]|"},"jcampURL":"./jcamp/158872.jdx","meta":{"mw":188.24952,"mf":"C11H8OS","em":188.029585,"unsaturation":null,"rn":"157730-74-0","mfcd":"MFCD04039151","mpLow":"101","mpHigh":"102"}},{"smiles":"C1(=CC(=CS1)C=2(C=CC(=CC=2)C(CBr)=O))","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-1-(4-thien-3-ylphenyl)ethanone","2-Brom-1-(4-thien-3-ylphenyl)ethanon"],"ocl":{"idCode":"foAAA@L@qKABRwJ{JJUgTp@SRP@@","coordinates":"!BbHKH@xF?bHIH@{x@bHJHPgz@bHHNPC@mPFYTQ@"},"jcampURL":"./jcamp/158878.jdx","meta":{"mw":281.17246,"mf":"C12H9OBrS","em":279.955746,"unsaturation":null,"rn":"879896-53-4","mfcd":"MFCD08435894","mpLow":"113","mpHigh":"115"}},{"smiles":"C1(=CC(=CS1)C2(=CC=C(C=C2)CBr))","solvent":"CDCl3","nucleus":"1H","names":["3-[4-(bromomethyl)phenyl]thiophene"],"ocl":{"idCode":"dk\\@P@qMBDee]e[mN`@fd`@","coordinates":"!Br@NH`d`Co`BH`haB_hBH``y@LBu@YeQD"},"jcampURL":"./jcamp/158884.jdx","meta":{"mw":253.16246,"mf":"C11H9BrS","em":251.960831,"unsaturation":null}},{"smiles":"C1(=CC(=CS1)C2(=CC=C(C=C2)CO))","solvent":"DMSO","nucleus":"1H","names":["(4-thien-3-ylphenyl)methanol","(4-Thien-3-ylphenyl)-methanol"],"ocl":{"idCode":"dk\\H`C@HRe^UwBeZV@Bh@@","coordinates":"!BoqfB]wF?j{mwoPE?u{qwoW^}mwqwoS]|"},"jcampURL":"./jcamp/158890.jdx","meta":{"mw":190.2654,"mf":"C11H10OS","em":190.045235,"unsaturation":null,"rn":"160278-20-6","mfcd":"MFCD06203084","mpLow":"152","mpHigh":"154"}},{"smiles":"C1(=CC(=CS1)C2(=CC=C(C=C2)CN))","solvent":"CDCl3","nucleus":"1H","names":["(4-thien-3-ylphenyl)methylamine","(4-Thien-3-ylphenyl)-methylamin"],"ocl":{"idCode":"dk^@`C@HRe^UwBeZV@Bh@@","coordinates":"!BoqfB]wF?j{mwoPE?u{qwoW^}mwqwoS]|"},"jcampURL":"./jcamp/158896.jdx","meta":{"mw":189.28134,"mf":"C11H11NS","em":189.061219,"unsaturation":null,"rn":"876317-18-9","mfcd":"MFCD08271959","mpLow":"116","mpHigh":"117"}},{"smiles":"C1(=CC(=CS1)C2(=CC=C(C=C2)C#N))","solvent":"CDCl3","nucleus":"1H","names":["4-thien-3-ylbenzonitrile","4-Thien-3-ylbenzonitril"],"ocl":{"idCode":"dk^@`C@HRe^UwBeZV@Bx@@","coordinates":"!BoqfB]wF?j{mwoPE?u{qwoW^}mwqwo[_}"},"jcampURL":"./jcamp/158902.jdx","meta":{"mw":185.24958,"mf":"C11H7NS","em":185.029919,"unsaturation":null,"rn":"172507-33-4","mfcd":"MFCD00115000","mpLow":"109","mpHigh":"111"}},{"smiles":"C1(=CC(=CS1)C2(=CC=C(C=C2)CNC))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-(4-thien-3-ylbenzyl)amine"],"ocl":{"idCode":"dg~@`C@HRe^UupiVe`@j`@@","coordinates":"!BoqfB]wF?j{mwoPE?u{qwoW^}mwqwoS]|]{t"},"jcampURL":"./jcamp/158908.jdx","meta":{"mw":203.30822,"mf":"C12H13NS","em":203.076869,"unsaturation":null}},{"smiles":"C=2(C=NC(OC1(=CC=C(C=C1)C(=O)O))=CC=2)","solvent":"DMSO","nucleus":"1H","names":["4-(pyrid-2-yloxy)benzoic","acid","4-(pyrid-2-yloxy)benzoic acid","4-(Pyrid-2-yloxy)-benzoesäure"],"ocl":{"idCode":"f`qa`@M@QIInUue^B]yh@J@@@@@","coordinates":"!Bo`@w_G@BBOu~@H`BB@I~@Hc|B@NH@oy?bOuH__y?"},"jcampURL":"./jcamp/158914.jdx","meta":{"mw":215.20746,"mf":"C12H9NO3","em":215.058244,"unsaturation":9,"rn":"51363-00-9","mfcd":"MFCD08435897","mpLow":"174","mpHigh":"175"}},{"smiles":"C=2(C=NC(OC1(=CC=C(C=C1)C(=O)Cl))=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["4-(pyrid-2-yloxy)benzoyl","chloride"],"ocl":{"idCode":"f`q`b@MHdBHR[e]YW`g^f@B`@@@@","coordinates":"!BR@NA_w@BBOu~@H`BB@I~@Hc|B@NH@oy?bOuH__y?"},"jcampURL":"./jcamp/158920.jdx","meta":{"mw":233.65352,"mf":"C12H8NO2Cl","em":233.024356,"unsaturation":9}},{"smiles":"C=1(C=NC(=CC=1)OC2(=CC=C(C=C2)C=O))","solvent":"CDCl3","nucleus":"1H","names":["4-(pyrid-2-yloxy)benzaldehyde","4-(Pyrid-2-yloxy)-benzaldehyd"],"ocl":{"idCode":"foA``@E@DdlkkJlyYs@AP@@@@","coordinates":"!BRHOp@`c}_`BH@``B_`BH?@`Cb@K~_xc}RGw~_p"},"jcampURL":"./jcamp/158926.jdx","meta":{"mw":199.20846,"mf":"C12H9NO2","em":199.063329,"unsaturation":9,"rn":"194017-69-1","mfcd":"MFCD08435899","mpLow":"45","mpHigh":"46"}},{"smiles":"C=2(C=CC(OC1(=CC=C(C=C1)Br))=NC=2)","solvent":"CDCl3","nucleus":"1H","names":["2-(4-bromophenoxy)pyridine","2-(4-Bromphenoxy)-pyridin"],"ocl":{"idCode":"dg~H`IxLQIe]YVfNx@J@@@@","coordinates":"!Bb@HH?Wx@b@HH@gx@bOpH@?y?b@IH_Xc}b@H"},"jcampURL":"./jcamp/158932.jdx","meta":{"mw":250.09452,"mf":"C11H8NOBr","em":248.978925,"unsaturation":8,"rn":"4783-82-8","mfcd":"MFCD08435900","bpLow":"116","bpHigh":118,"bpPressure":0.38}},{"smiles":"C=2(C=NC(OC1(=CC=C(C=C1)C(=O)OC))=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["methyl","4-(pyridin-2-yloxy)benzoate"],"ocl":{"idCode":"fhia`@C@PiIem]YTToAZ`@h@@@@","coordinates":"!B_h@w@h`BmsuH_Wz@bHJH`gz@b@IH_X`B?g}H?Ta}?k|"},"jcampURL":"./jcamp/158938.jdx","ranges":[{"from":3.79,"to":3.8899999999999997,"integration":3,"signals":[{"delta":3.84,"nbAtoms":3,"multiplicity":"s","atoms":[17,18,19],"diaIDs":["fdyab@B\\|DDrdrnlkmtXZt@E@AM@@C}HHADj`","fdyab@NL|DDrdrm|kmtxZt@Q@AM@@C}HHADj`","fdyab@JD|DDrdsJ}kmlDZtDD@AM@@C}HHADj`"]}]},{"from":6.849925,"to":7.171062500000001,"integration":4,"signals":[{"delta":6.91,"nbAtoms":1,"multiplicity":"d","atoms":[24],"diaIDs":["fdyab@EDMXDrdsJk\\nlEzLDDPLD@@C}HHADj`"],"js":[{"coupling":8.06,"multiplicity":"d"}]},{"delta":6.99,"nbAtoms":1,"multiplicity":"dd","atoms":[27],"diaIDs":["fdyab@KHIhDrdk\\kkJrTFMS@AP@@@C}HHADj`"],"js":[{"coupling":6.79,"multiplicity":"d"},{"coupling":5.05,"multiplicity":"d"}]},{"delta":7.11,"nbAtoms":2,"multiplicity":"d","atoms":[22,23],"diaIDs":["fdyab@K\\DhDrdsKKJldFLDCEP@@@C}HHADj`"],"js":[{"coupling":8.85,"multiplicity":"d"}]}]},{"from":7.62,"to":7.72,"integration":1,"signals":[{"delta":7.67,"nbAtoms":1,"multiplicity":"m","atoms":[26],"diaIDs":["fdyab@KHIhDrdk\\kkJrTFMS@AP@@@C}HHADj`"]}]},{"from":7.9489374999999995,"to":8.0710625,"integration":2,"signals":[{"delta":8.01,"nbAtoms":2,"multiplicity":"d","atoms":[20,21],"diaIDs":["fdyab@DL|DDrdrm|kmtxZt@Q@AM@@C}HHADj`","fdyab@EDMXDrdsJk\\nlEzLDDPLD@@C}HHADj`"],"js":[{"coupling":8.85,"multiplicity":"d"}]}]},{"from":8.1,"to":8.200000000000001,"integration":1,"signals":[{"delta":8.15,"nbAtoms":1,"multiplicity":"s","atoms":[25],"diaIDs":["fdyab@KHIhDrdk\\kkJrTFMS@AP@@@C}HHADj`"]}]}],"meta":{"mw":229.23434,"mf":"C13H11NO3","em":229.073894,"unsaturation":9}},{"smiles":"C=2(C=1(C=C(Br)C=CC=1))(ON=C(N=2)C)","solvent":"CDCl3","nucleus":"1H","names":["5-(3-bromophenyl)-3-methyl-1,2,4-oxadiazole"],"ocl":{"idCode":"dk]H`ITPqDfUnwkev@HfhP@","coordinates":"!BZCuhp`E_zCvhOZaB_a}Nx@bMDFZti@Bq"},"jcampURL":"./jcamp/158944.jdx","meta":{"mw":239.07158,"mf":"C9H7N2OBr","em":237.974174,"unsaturation":7}},{"smiles":"C=2(C=1(C(=CC=CC=1)Br))(ON=C(N=2)C)","solvent":"CDCl3","nucleus":"1H","names":["5-(2-bromophenyl)-3-methyl-1,2,4-oxadiazole","5-(2-Bromphenyl)-3-methyl-1,2,4-oxadiazol"],"ocl":{"idCode":"dk]H`AW`qLbbbTVQZUvBBRhP@","coordinates":"!B@Y?hOY_]jLI~gpE_Sf@HcQ\\}DFZti@Bq"},"jcampURL":"./jcamp/158950.jdx","meta":{"mw":239.07158,"mf":"C9H7N2OBr","em":237.974174,"unsaturation":7,"rn":"375857-64-0","mfcd":"MFCD08435903","mpLow":"43","mpHigh":"44"}},{"smiles":"O1(C(C)=CC(=C1C=2(C=CC=CC=2))C(=O)O)","solvent":"DMSO","nucleus":"1H","names":["5-methyl-2-phenyl-3-furoic","acid","5-methyl-2-phenyl-3-furoic acid","5-Methyl-2-phenyl-3-furancarbonsäure"],"ocl":{"idCode":"foAA`@@HXdwL|klEYsSTa@P@@","coordinates":"!BST~?LZrgY^~@?ibSupOj{{\\B?g}`YS]}mww~_p"},"jcampURL":"./jcamp/158956.jdx","meta":{"mw":202.2084,"mf":"C12H10O3","em":202.062995,"unsaturation":8,"rn":"64354-50-3","mfcd":"MFCD00447900","mpLow":"145","mpHigh":"147"}},{"smiles":"O1(C(C)=CC(=C1C=2(C=CC=CC=2))C(=O)Cl)","solvent":"CDCl3","nucleus":"1H","names":["5-methyl-2-phenyl-3-furoyl","chloride"],"ocl":{"idCode":"foA@b@DLADIMsOJ{AV]LuHPD@@@","coordinates":"!BPDxrLJpgiV~@?ebSu?wj[s^B?g|PY]]}mww~_p"},"jcampURL":"./jcamp/158962.jdx","meta":{"mw":220.65446,"mf":"C12H9O2Cl","em":220.029107,"unsaturation":8}},{"smiles":"O1(C(=CC(=C1C=2(C=CC=CC=2))CO)C)","solvent":"CDCl3","nucleus":"1H","names":["(5-methyl-2-phenyl-3-furyl)methanol","(5-Methyl-2-phenyl-3-furyl)-methanol"],"ocl":{"idCode":"dg|D@@OIEEEDTdU[]RpPQ@@@","coordinates":"!ByrrXKM_}ZfAeXFAempK~_}Ohmwvw?[|q?g|"},"jcampURL":"./jcamp/158968.jdx","meta":{"mw":188.22528,"mf":"C12H12O2","em":188.08373,"unsaturation":7,"rn":"183210-33-5","mfcd":"MFCD08435905","mpLow":"56","mpHigh":"59"}},{"smiles":"O1(C(C=O)=CC=C1(C(F)(F)F))","solvent":"CDCl3","nucleus":"1H","names":["5-(trifluoromethyl)-2-furaldehyde"],"ocl":{"idCode":"dmtDpJTIAICICHiCDenFjfiP@","coordinates":"!B^rnfwqx@Gqigd~U`Yzq??a}e^uP"},"jcampURL":"./jcamp/158974.jdx","meta":{"mw":164.08182,"mf":"C6H3O2F3","em":164.008514,"unsaturation":4}},{"smiles":"C=2(C=C(C(OC1(=CC=CC=C1))=CC=2)C(Cl)=O)","solvent":"CDCl3","nucleus":"1H","names":["2-phenoxybenzoyl","chloride","2-phenoxybenzoyl chloride","2-Phenoxybenzoylchlorid"],"ocl":{"idCode":"f`q@b@DLADIMsJ}jISoSAA@@@@@","coordinates":"!BR@OpphE?bHMwOTaBPW}Ao|bC]suAoxcBrHOH@pcB"},"jcampURL":"./jcamp/158980.jdx","meta":{"mw":232.66546,"mf":"C13H9O2Cl","em":232.029107,"unsaturation":9,"rn":"40501-36-8","mfcd":"MFCD03424711","mpLow":"37","mpHigh":"39"}},{"smiles":"C=2(C=C(C(OC1(=CC=CC=C1))=CC=2)C=O)","solvent":"DMSO","nucleus":"1H","names":["2-phenoxybenzaldehyde"],"ocl":{"idCode":"foA@`@@TRVYWm^Rly```@@@@","coordinates":"!BR@NA_xbC]suHPdE?P[?H`w\\}P[~HplbCr@LHp`"},"jcampURL":"./jcamp/158986.jdx","meta":{"mw":198.2204,"mf":"C13H10O2","em":198.06808,"unsaturation":9}},{"smiles":"C=2(C=C(C(OC1(=CC=CC=C1))=CC=2)C(CBr)=O)","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-1-(2-phenoxyphenyl)ethanone","2-Brom-1-(2-phenoxyphenyl)ethanon"],"ocl":{"idCode":"fhi@b@L\\AbIK\\roZruxMLDD@@@@@","coordinates":"!BbDIH@?CB`W~H`w\\}RDIA_tF?rHMwOTF?bLKH`|`CBLH"},"jcampURL":"./jcamp/158992.jdx","meta":{"mw":291.14334,"mf":"C14H11O2Br","em":289.994241,"unsaturation":9,"rn":"94402-42-3","mfcd":"MFCD08435906"}},{"smiles":"C=2(C=C(C(OC1(=CC=CC=C1))=CC=2)CBr)","solvent":"CDCl3","nucleus":"1H","names":["1-(bromomethyl)-2-phenoxybenzene","1-(Brommethyl)-2-phenoxybenzol"],"ocl":{"idCode":"foAAB@J@qDefU{WdkNhHH@@@@@","coordinates":"!BR@NA_xbC]suHPdE?P[?H`w\\}P[~HplbCr@LHp`"},"jcampURL":"./jcamp/158998.jdx","meta":{"mw":263.13334,"mf":"C13H11OBr","em":261.999326,"unsaturation":8,"rn":"82657-72-5","mfcd":"MFCD01320513"}},{"smiles":"C=2(C=C(C(OC1(=CC=CC=C1))=CC=2)CO)","solvent":"CDCl3","nucleus":"1H","names":["(2-phenoxyphenyl)methanol","(2-Phenoxyphenyl)-methanol"],"ocl":{"idCode":"foA@`@@VRfYeUyFtz`@`B@@@","coordinates":"!BMswH`{^|PW}AoxcB]sv~@G\\}rHOH@tF?MwpHp`"},"jcampURL":"./jcamp/159004.jdx","meta":{"mw":200.23628,"mf":"C13H12O2","em":200.08373,"unsaturation":8,"rn":"13807-84-6","mfcd":"MFCD00017297"}},{"smiles":"C=2(C=C(C(OC1(=CC=CC=C1))=CC=2)C#N)","solvent":"CDCl3","nucleus":"1H","names":["2-phenoxybenzonitrile"],"ocl":{"idCode":"foAa@@C@RfYeUyVtz`B@L@@@","coordinates":"!BMswH`{^|PW}AoxcBo`AwOW\\}rHOH@wz@P[|Hp`"},"jcampURL":"./jcamp/159010.jdx","meta":{"mw":195.22046,"mf":"C13H9NO","em":195.068414,"unsaturation":10}},{"smiles":"O(C1(=CC=CC=C1))C2(=C(C=CC=C2)C(=O)C)","solvent":"CDCl3","nucleus":"1H","names":["1-(2-phenoxyphenyl)ethanone","1-(2-Phenoxyphenyl)ethanon"],"ocl":{"idCode":"f`q@`@@LRYnU{TRg^ZBB@@@@@","coordinates":"!BM?u~_{\\BbCwW?Tc|oc~~_x`}UpN~ora|bCvHw\\a|"},"jcampURL":"./jcamp/159016.jdx","meta":{"mw":212.24728,"mf":"C14H12O2","em":212.08373,"unsaturation":9,"rn":"26388-13-6","mfcd":"MFCD08271961","bpLow":"132","bpHigh":138,"bpPressure":3}},{"smiles":"C1(=CC=CC(=C1)OC2(=CC=CC=C2CN)).Cl","solvent":"DMSO","nucleus":"1H","names":["1-(2-phenoxyphenyl)methanamine","hydrochloride","1-(2-phenoxyphenyl)methanamine hydrochloride","1-(2-Phenoxyphenyl)methanamin Hydrochlorid"],"ocl":{"idCode":"f`aaB@GPADHLsLjnjqoT@D@P@@@","coordinates":"!Bxc{Wo\\a}UpK~OtbB@W?WOWy@u{wH_Ta}@S?W@oz?"},"jcampURL":"./jcamp/159022.jdx","meta":{"mw":235.71316,"mf":"C13H14NOCl","em":235.076391,"unsaturation":7,"rn":"31963-35-6","mfcd":"MFCD08271962","mpLow":"220","mpHigh":"224"}},{"smiles":"C=2(C(=CC(N1(CCCC1))=NC=2)C(=O)O)","solvent":"DMSO","nucleus":"1H","names":["2-pyrrolidin-1-ylisonicotinic","acid,","1.5","hydrate","2-pyrrolidin-1-ylisonicotinic acid, 1.5 hydrate","2-Pyrrolidin-1-ylisonicotinsäure"],"ocl":{"idCode":"dg}D@AdDrJZIJFI\\Ivt@EUD@@","coordinates":"!BuwwW`gx?rKtw__y??g?W_Ta}Sc|pLbBYuCl"},"jcampURL":"./jcamp/159028.jdx","meta":{"mw":192.21728,"mf":"C10H12N2O2","em":192.089878,"unsaturation":6,"rn":"98088-04-1","mfcd":"MFCD08690285","mpLow":"211","mpHigh":"212"}},{"smiles":"C2(=CN=C(N1(CCCC1))C=C2(CN))","solvent":"CDCl3","nucleus":"1H","names":["(2-pyrrolidin-1-ylpyrid-4-yl)methylamine","(2-Pyrrolidin-1-ylpyrid-4-yl)-methylamin"],"ocl":{"idCode":"dk_@@@p|dTRbrQhYTHJJh`@","coordinates":"!Bb@Hw@da}?`C~@Dx?lCHw`lBYUKo~`M^B"},"jcampURL":"./jcamp/159034.jdx","meta":{"mw":177.2501,"mf":"C10H15N3","em":177.126597,"unsaturation":5,"rn":"876316-38-0","mfcd":"MFCD08435907","mpLow":"53","mpHigh":"55"}},{"smiles":"C2(=CN=C(N1(CCCC1))C=C2(C#N))","solvent":"CDCl3","nucleus":"1H","names":["2-pyrrolidin-1-ylisonicotinonitrile","2-Pyrrolidin-1-ylisonicotinonitril"],"ocl":{"idCode":"dk_@@@x\\bTRTLR[mO`@jh`@","coordinates":"!B@[}~otb}uww~_?y?MwwH_X{_LMH`f]P{"},"jcampURL":"./jcamp/159040.jdx","meta":{"mw":173.21834,"mf":"C10H11N3","em":173.095297,"unsaturation":7,"rn":"127680-87-9","mfcd":"MFCD08435908","mpLow":"79","mpHigh":"80"}},{"smiles":"C=2(C=1(OCOC=1C=C(C=2)CC(=O)Cl))","solvent":"CDCl3","nucleus":"1H","names":["1,3-benzodioxol-5-ylacetyl","chloride","1,3-benzodioxol-5-ylacetyl chloride","1,3-Benzodioxol-5-ylacetylchlorid"],"ocl":{"idCode":"dk\\L`DdpbDfvUmE]NZ@Hh`@","coordinates":"!BrOw~_xc|ROuH`oy?rGwH_^@Z?k~li~Ae"},"jcampURL":"./jcamp/159046.jdx","meta":{"mw":198.60458,"mf":"C9H7O3Cl","em":198.008372,"unsaturation":6,"rn":"6845-81-4","mfcd":"MFCD03424722","bpLow":"110","bpHigh":112,"bpPressure":0.75}},{"smiles":"C=2(C=C(CN=C=O)C=C1(OCOC1=2))","solvent":"CDCl3","nucleus":"1H","names":["5-(isocyanatomethyl)-1,3-benzodioxole","5-(Isocyanatmethyl)-1,3-benzodioxol"],"ocl":{"idCode":"dk^L@DBSRUYVtUtuh@bb@@","coordinates":"!BR@IH_X`BRGwH@oz?RGuH_VCj?g|lYvAe"},"jcampURL":"./jcamp/159052.jdx","meta":{"mw":177.15858,"mf":"C9H7NO3","em":177.042594,"unsaturation":7,"rn":"71217-46-4","mfcd":"MFCD08435909"}},{"smiles":"C=1(C=2(OCOC=2(C=C(C=1)CCO)))","solvent":"CDCl3","nucleus":"1H","names":["2-(1,3-benzodioxol-5-yl)ethanol","2-(1,3-Benzodioxol-5-yl)-ethanol"],"ocl":{"idCode":"dclL@@kTie]wJxZB@j`@@","coordinates":"!B{vTli?y?MpJSY{]}M{tw@c_|mwtw_@"},"jcampURL":"./jcamp/159058.jdx","meta":{"mw":166.1754,"mf":"C9H10O3","em":166.062995,"unsaturation":5,"rn":"6006-82-2","mfcd":"MFCD00666033","bpLow":"115","bpHigh":117,"bpPressure":0.75}},{"smiles":"C=1(C=2(OCOC=2(C=C(C=1)CCCl)))","solvent":"CDCl3","nucleus":"1H","names":["5-(2-chloroethyl)-1,3-benzodioxole","5-(2-Chlorethyl)-1,3-benzodioxol"],"ocl":{"idCode":"dclD`AtHaIVUmzUvh@bb@@","coordinates":"!BRGtH?Ha}b@K~_tc}ROw`Foz?kJ_`YP"},"jcampURL":"./jcamp/159064.jdx","meta":{"mw":184.62146,"mf":"C9H9O2Cl","em":184.029107,"unsaturation":5,"rn":"23808-46-0","mfcd":"MFCD08435910","bpLow":"112","bpPressure":1.5}},{"smiles":"C2(=C(C1(=NC(=NO1)C))C=CC(Br)=C2)","solvent":"CDCl3","nucleus":"1H","names":["5-(4-bromophenyl)-3-methyl-1,2,4-oxadiazole","5-(4-Bromphenyl)-3-methyl-1,2,4-oxadiazol"],"ocl":{"idCode":"dk]H`ITPqDfUvWiev@BfhP@","coordinates":"!B|@J~@HbCBLKp`d`CBHHpkPz@eDQ@YiHp"},"jcampURL":"./jcamp/159070.jdx","meta":{"mw":239.07158,"mf":"C9H7N2OBr","em":237.974174,"unsaturation":7,"rn":"71566-07-9","mfcd":"MFCD03069782","mpLow":"97","mpHigh":"98"}},{"smiles":"C=1(C=C(C=CC=1(OCCN(C)C))C=O)","solvent":"CDCl3","nucleus":"1H","names":["4-[2-(dimethylamino)ethoxy]benzaldehyde","4-[2-(Dimethylamino)-ethoxy]-benzaldehyd"],"ocl":{"idCode":"dg^D@M@Tee]Ufy`@jj@@","coordinates":"!BRGuH@ox@RGvH@d`BRGuH@da}R@IH_T`B?k|"},"jcampURL":"./jcamp/159076.jdx","meta":{"mw":193.2451,"mf":"C11H15NO2","em":193.110279,"unsaturation":5,"rn":"15182-92-0","mfcd":"MFCD07368978"}},{"smiles":"C=1(C=C(C=CC=1(OCCN(C)C))CO)","solvent":"CDCl3","nucleus":"1H","names":["{4-[2-(dimethylamino)ethoxy]phenyl}methanol"],"ocl":{"idCode":"dg^D@AB|dTRRVbOSPPQU@@@","coordinates":"!BMwuH_S\\B?g}H@k]}MwuH__y?R@K~os]}MpH"},"jcampURL":"./jcamp/159082.jdx","meta":{"mw":195.26098,"mf":"C11H17NO2","em":195.125929,"unsaturation":4}},{"smiles":"C1(=C(OCCN(C)C)C=CC(=C1)Br)","solvent":"CDCl3","nucleus":"1H","names":["2-(4-bromophenoxy)-N,N-dimethylethylamine","2-(4-Bromphenoxy)-N,N-dimethylethylamin"],"ocl":{"idCode":"dknH`ExLQIe]UjZ@Bjh@@","coordinates":"!BR@IH__x@R@JH@ox@R@IH_T`BRGuH@oz?"},"jcampURL":"./jcamp/159088.jdx","meta":{"mw":244.13116,"mf":"C10H14NOBr","em":243.025875,"unsaturation":4,"rn":"2474-07-9","mfcd":"MFCD00274471"}},{"smiles":"C=1(C=C(C=CC=1(OCCN(C)C))CN)","solvent":"CDCl3","nucleus":"1H","names":["4-[2-(dimethylamino)ethoxy]benzylamine"],"ocl":{"idCode":"dg]H@AlLdTRRVbOSPPQU@@@","coordinates":"!BMwuH_S\\B?k}H@k]}MwuH__y?R@K~os]}MpH"},"jcampURL":"./jcamp/159094.jdx","meta":{"mw":194.27692,"mf":"C11H18N2O","em":194.141913,"unsaturation":4}},{"smiles":"C=1(C=C(C=CC=1(OCCN(C)C))C#N)","solvent":"CDCl3","nucleus":"1H","names":["4-[2-(dimethylamino)ethoxy]benzonitrile","4-[2-(Dimethylamino)-ethoxy]-benzonitril"],"ocl":{"idCode":"dg]H@AlLdTRRVbOSPPQU`@@","coordinates":"!BMwuH_S\\B?k}H@k]}MwuH__y?R@K~os]}Mwt"},"jcampURL":"./jcamp/159100.jdx","meta":{"mw":190.24516,"mf":"C11H14N2O","em":190.110613,"unsaturation":6,"rn":"24197-95-3","mfcd":"MFCD05738937","bpLow":"115","bpHigh":117,"bpPressure":0.1}},{"smiles":"C=1(C=C(C=CC=1(OCCN(C)C))CNC)","solvent":"CDCl3","nucleus":"1H","names":["N,N-dimethyl-2-{4-[(methylamino)methyl]phenoxy}ethanamine"],"ocl":{"idCode":"do}H@AlLdTRRVbJzZBBJj@@","coordinates":"!BMwuH_S\\B?k}H@k]}MwuH__y?R@K~os]}MpHw_P"},"jcampURL":"./jcamp/159106.jdx","meta":{"mw":208.3038,"mf":"C12H20N2O","em":208.157563,"unsaturation":4}},{"smiles":"C=1(C=C2(C(=CC=1)N(C(=O)OC(C)(C)C)N=C2))(Br)","solvent":"CDCl3","nucleus":"1H","names":["tert-butyl","5-bromo-1H-indazole-1-carboxylate","tert-butyl 5-bromo-1H-indazole-1-carboxylate","5-Brom-1H-indazol-1-carbonsäure-tert.-butylester"],"ocl":{"idCode":"fhiPb@ARtXFHdrmkvuQ`iP@TsUQ@@@","coordinates":"!BRGwH@oz?rKwH__y?DNi`i\\rgFf?KNzBYFf~`fTl{ZMp"},"jcampURL":"./jcamp/159112.jdx","meta":{"mw":297.15122,"mf":"C12H13N2O2Br","em":296.016039,"unsaturation":7,"rn":"651780-02-8","mfcd":"MFCD08435913"}},{"smiles":"C=1(C(=CC(=NC=1)Cl)C=O)","solvent":"CDCl3","nucleus":"1H","names":["2-chloroisonicotinaldehyde"],"ocl":{"idCode":"difH`DDHaIeWih@I@@","coordinates":"!BR@IH_Wx@R@IH`oz@_hCW_@"},"jcampURL":"./jcamp/159118.jdx","meta":{"mw":141.55676,"mf":"C6H4NOCl","em":140.998141,"unsaturation":5}},{"smiles":"C=1(C=C(C=CC=1)OC2(=CC=C(C=C2)C(=O)Cl))","solvent":"CDCl3","nucleus":"1H","names":["4-phenoxybenzoyl","chloride","4-phenoxybenzoyl chloride","4-Phenoxybenzoylchlorid"],"ocl":{"idCode":"f`q@b@DRADIMrnlkpSoS@AP@@@@","coordinates":"!BrGw~otbBrGu~@DbBRHK~`LbBRGuH@oy?RGvH?_y?"},"jcampURL":"./jcamp/159124.jdx","meta":{"mw":232.66546,"mf":"C13H9O2Cl","em":232.029107,"unsaturation":9,"rn":"1623-95-6","mfcd":"MFCD00043966","mpLow":"22","mpHigh":"23"}},{"smiles":"C=2(C(=NC(OC1(=CC=CC(=C1)S(Cl)(=O)=O))=CN=2)C)","solvent":"CDCl3","nucleus":"1H","names":["3-[(6-methylpyrazin-2-yl)oxy]benzenesulfonyl","chloride"],"ocl":{"idCode":"fdyQa@C^QbPHb@QdTabRftRTDkpYX@b@B@@@","coordinates":"!BR@JdiAndRGuH@oy?rGuHoT`B_k}H_Xc|_k}H_Tb}?g}H@`"},"jcampURL":"./jcamp/159130.jdx","meta":{"mw":284.72246,"mf":"C11H9N2O3ClS","em":284.00224,"unsaturation":null}},{"smiles":"C=2(C(=NC(OC1(=CC=CC(=C1)C=O))=CN=2)C)","solvent":"CDCl3","nucleus":"1H","names":["3-[(6-methylpyrazin-2-yl)oxy]benzaldehyde"],"ocl":{"idCode":"f`qP`@EVAqIYV~UfBly`BH@H@@@","coordinates":"!B?k}H_T`B?g?H_Tb}R@I~ota}bOq~ota}RKw~_t`B"},"jcampURL":"./jcamp/159136.jdx","meta":{"mw":214.2234,"mf":"C12H10N2O2","em":214.074228,"unsaturation":9}},{"smiles":"C=2(C(C)=NC(OC1(=CC=CC(=C1)CO))=CN=2)","solvent":"CDCl3","nucleus":"1H","names":["{3-[(6-methylpyrazin-2-yl)oxy]phenyl}methanol","{3-[(6-Methylpyrazin-2-yl)-oxy]-phenyl}-methanol"],"ocl":{"idCode":"f`qP`@LBA{IEEDdeMFKRkT@@AE@@@","coordinates":"!BRGtw_Xc|_k?W@gz?RGuHoS]}Mww~_t`B?g|w@c]}"},"jcampURL":"./jcamp/159142.jdx","meta":{"mw":216.23928,"mf":"C12H12N2O2","em":216.089878,"unsaturation":8,"rn":"906352-98-5","mfcd":"MFCD09817525"}},{"smiles":"C=2(C(=NC(OC1(=CC=CC(=C1)C(OCC)=O))=CN=2)C)","solvent":"CDCl3","nucleus":"1H","names":["ethyl","3-[(6-methylpyrazin-2-yl)oxy]benzoate","ethyl 3-[(6-methylpyrazin-2-yl)oxy]benzoate","3-[(6-Methylpyrazin-2-yl)-oxy]-benzoesäureethylester"],"ocl":{"idCode":"fleQ`@KA@aRSKJ}|kRtFKTDDP@P@@@","coordinates":"!B?k|w_Ta}MpIH@oy?MwwH_Tb}R@I~ota}bOq~ota}RKw~_t`B"},"jcampURL":"./jcamp/159148.jdx","meta":{"mw":258.27616,"mf":"C14H14N2O3","em":258.100443,"unsaturation":9,"rn":"906352-99-6","mfcd":"MFCD09702407","mpLow":"50.5","mpHigh":"51.5"}},{"smiles":"C=2(C(C)=NC(OC1(=CC=CC(=C1)CCl))=CN=2)","solvent":"CDCl3","nucleus":"1H","names":["2-[3-(chloromethyl)phenoxy]-6-methylpyrazine"],"ocl":{"idCode":"f`qQB@EVxBHRVUoeY`kNh@b@B@@@","coordinates":"!BR@IH_T`B?g?H_Tb}R@I~ota}bOq~ota}RKw~_t`B"},"jcampURL":"./jcamp/159154.jdx","meta":{"mw":234.68534,"mf":"C12H11N2OCl","em":234.05599,"unsaturation":8}},{"smiles":"C=2(C(=NC(OC1(=CC=CC(=C1)CNC))=CN=2)C)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-3-[(6-methylpyrazin-2-yl)oxy]benzylamine"],"ocl":{"idCode":"fhiq@@LB|CIEEDdeMFaZUZ`@@Hj@@@","coordinates":"!BRGtw_Xc|_k?W@gz?RGuHoS]}Mww~_t`B?g|w@c]}MpH"},"jcampURL":"./jcamp/159160.jdx","meta":{"mw":229.2821,"mf":"C13H15N3O","em":229.121512,"unsaturation":8}},{"smiles":"C=1(C(C)=NC(=CN=1)OC2(=CC=C(C=C2)N))","solvent":"CDCl3","nucleus":"1H","names":["4-[(6-methylpyrazin-2-yl)oxy]aniline","4-[(6-Methylpyrazin-2-yl)-oxy]-anilin"],"ocl":{"idCode":"foAq@@LB\\CIEEDdeMQZUZ`@@H`@@","coordinates":"!BrGvwoP`B?g|A_s_|R@MH?[^}mwtAoxbBMpJw_P"},"jcampURL":"./jcamp/159166.jdx","meta":{"mw":201.22834,"mf":"C11H11N3O","em":201.090212,"unsaturation":8,"rn":"915707-63-0","mfcd":"MFCD09702409"}},{"smiles":"S1(C=C(N=C1N2(CCOCC2))C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["2-morpholino-1,3-thiazole-4-carboxylic","acid","2-morpholino-1,3-thiazole-4-carboxylic acid","2-Morpholino-1,3-thiazol-4-carbonsäure"],"ocl":{"idCode":"dg}L`LKSl@aJYyUgJVzYjij`@","coordinates":"!BFJqgkNU`BGwjXOy?bOqSFHa}bOwRtK|qb@H"},"jcampURL":"./jcamp/159172.jdx","meta":{"mw":214.2444,"mf":"C8H10N2O3S","em":214.041213,"unsaturation":null,"rn":"906353-04-6","mfcd":"MFCD09702410","mpLow":"175","mpHigh":"177"}},{"smiles":"S1(C=C(N=C1N2(CCOCC2))C=O)","solvent":"CDCl3","nucleus":"1H","names":["2-morpholino-1,3-thiazole-4-carbaldehyde","2-Morpholino-1,3-thiazol-4-carboxaldehyd"],"ocl":{"idCode":"dk]D`LKS@HRf^UWJTzYjij@@","coordinates":"!BFJqgkNU`BGwjXOy?bOqSFHa}bOv?LX`B"},"jcampURL":"./jcamp/159178.jdx","meta":{"mw":198.2454,"mf":"C8H10N2O2S","em":198.046298,"unsaturation":null,"rn":"126533-97-9","mfcd":"MFCD09817537","mpLow":"103.5","mpHigh":"106.5"}},{"smiles":"S1(C=C(N=C1N2(CCOCC2))CO)","solvent":"CDCl3","nucleus":"1H","names":["(2-morpholino-1,3-thiazol-4-yl)methanol","(2-Morpholino-1,3-thiazol-4-yl)-methanol"],"ocl":{"idCode":"dk]D`LKS@HRf^UWJTzYjjj@@","coordinates":"!BFJqgkNU`BGwjXOy?bOqSFHa}bOv?LX`B"},"jcampURL":"./jcamp/159184.jdx","meta":{"mw":200.26128,"mf":"C8H12N2O2S","em":200.061948,"unsaturation":null,"rn":"126533-96-8","mfcd":"MFCD09702411","mpLow":"118.5","mpHigh":"120.5"}},{"smiles":"S2(C=C(C(OC1(=C(C(=C(C(=C1F)F)F)F)F))=O)N=C2N3(CCOCC3))","solvent":"CDCl3","nucleus":"1H","names":["pentafluorophenyl","2-morpholino-1,3-thiazole-4-carboxylate","pentafluorophenyl 2-morpholino-1,3-thiazole-4-carboxylate","2-Morpholino-1,3-thiazol-4-carbonsäurepentafluorphenylester"],"ocl":{"idCode":"fi{Qa`LDtZp@bLafPkH]dArFRJKQIJHzJJZ[XhjqVtsUSTDQET@@@","coordinates":"!BzBsgKNV`hNWjh@RTic}SFFAehFWRTG|qIc}SFG~qtcCMKuLX@DzSFG|qteCRtELX"},"jcampURL":"./jcamp/159190.jdx","meta":{"mw":380.29246,"mf":"C14H9N2O3F5S","em":380.025403,"unsaturation":null,"rn":"921939-02-8","mfcd":"MFCD09817538","mpLow":"118","mpHigh":"119.5"}},{"smiles":"S1(C=C(N=C1N2(CCOCC2))CNC)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-(2-morpholino-1,3-thiazol-4-yl)methylamine"],"ocl":{"idCode":"dgH`LKS@HRf^UWreNfZjjh@@","coordinates":"!BFJqgkNU`BGwjXOy?bOqSFHa}bOv?LX`BTq`"},"jcampURL":"./jcamp/159196.jdx","meta":{"mw":213.3041,"mf":"C9H15N3OS","em":213.093582,"unsaturation":null}},{"smiles":"C=1(C=2(N(C(CC=2(C=C(C=1)N))=O)C))","solvent":"CDCl3","nucleus":"1H","names":["5-amino-1-methyl-2-oxoindoline","5-Amino-1-methyl-2-oxoindolin"],"ocl":{"idCode":"dcmH@DtDfY]\\feVj`B@@@","coordinates":"!B_wySiyLXG~hZGq}em?vw?K_|mwvw?@"},"jcampURL":"./jcamp/159202.jdx","meta":{"mw":162.1914,"mf":"C9H10N2O","em":162.079313,"unsaturation":6,"rn":"20870-91-1","mfcd":"MFCD09702413","mpLow":"109","mpHigh":"111.5"}},{"smiles":"C3(=CC1(=C(C(=NC=N1)N2(CCC(CC2)C=O))S3))","solvent":"CDCl3","nucleus":"1H","names":["1-thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carbaldehyde","1-Thieno[3,2-d]pyrimidin-4-ylpiperidin-4-carboxaldehyd"],"ocl":{"idCode":"fhyqB@F\\DD@QdbbTVTJVQJBeYu@dEUSD@@","coordinates":"!BE?thWU\\bOe|~Wq]}PRCg?S{_MrIh?DD`P\\Ah?DD@}tH"},"jcampURL":"./jcamp/159208.jdx","meta":{"mw":247.32122,"mf":"C12H13N3OS","em":247.077932,"unsaturation":null,"rn":"916766-91-1","mfcd":"MFCD09817540","mpLow":"94","mpHigh":"95"}},{"smiles":"C3(=CC1(=C(C(=NC=N1)N2(CCC(CC2)CN))S3))","solvent":"CDCl3","nucleus":"1H","names":["(1-thieno[3,2-d]pyrimidin-4-ylpiperid-4-yl)methylamine","(1-Thieno[3,2-d]pyrimidin-4-ylpiperid-4-yl)-methylamin"],"ocl":{"idCode":"fhyHB@F\\DD@QdbbTVTJVQJBeYu@dEUUD@@","coordinates":"!BUsuh_^\\B@Y|AWy_]_bBWwPE_UxJhHgz`_b@hPgx@m?p"},"jcampURL":"./jcamp/159214.jdx","meta":{"mw":248.35304,"mf":"C12H16N4S","em":248.109566,"unsaturation":null,"rn":"937795-94-3","mfcd":"MFCD09787494","mpLow":"63.5","mpHigh":"72"}},{"smiles":"C3(=CC1(=C(C(=NC=N1)N2(CCC(CC2)CCl))S3))","solvent":"CDCl3","nucleus":"1H","names":["4-[4-(chloromethyl)piperidino]thieno[3,2-d]pyrimidine","4-[4-(Chlormethyl)-piperidino]-thieno[3,2-d]pyrimidin"],"ocl":{"idCode":"fhypA@NR\\BHLDIKJ{KJlyYw`uUTAATH@@","coordinates":"!BoJW~t?te?BW~D?zS?BW~dwwE@bW~d?qZ?aLBqPHe@Ox"},"jcampURL":"./jcamp/159220.jdx","meta":{"mw":267.78316,"mf":"C12H14N3ClS","em":267.059694,"unsaturation":null,"rn":"912569-69-8","mfcd":"MFCD09702414","mpLow":"99","mpHigh":"100.5"}},{"smiles":"C4(=CC3(=C(C(N1(CCC(CC1)C(OC2(=C(C(=C(C(=C2F)F)F)F)F))=O))=NC=N3)S4))","solvent":"CDCl3","nucleus":"1H","names":["pentafluorophenyl","1-thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carboxylate"],"ocl":{"idCode":"ek`\\DF@FNA@h`@bjPzdIiCZPNdLdTRbraRrfTTTtvHhDdl\\FVhD`jjZBHbh`@@","coordinates":"!BU{uh_Q^B@U|AWu_]_bBWOPG_UxJhpgx`?l@hPox`JDIW@gx@m?rH`k]}_`AH@wx@m?pH@`bB_`@"},"jcampURL":"./jcamp/159226.jdx","meta":{"mw":429.36828,"mf":"C18H12N3O2F5S","em":429.057037,"unsaturation":null}},{"smiles":"C=2(SC=1(C(=NC=NC=1C=2)N3(CCC(CC3)CNC)))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-(1-thieno[3,2-d]pyrimidin-4-ylpiperid-4-yl)methylamine"],"ocl":{"idCode":"fdeHB@F\\DD@QdbbTVTJVRIPTkNhD`jjjH@@","coordinates":"!Be{who^^B?a?~gq_]?j@WwPF_etIhpoy`?jBhPox@M?s~@@"},"jcampURL":"./jcamp/159232.jdx","meta":{"mw":262.37992,"mf":"C13H18N4S","em":262.125216,"unsaturation":null}},{"smiles":"N1(C=C(C(CN)=N1)Br)(C)","solvent":"CDCl3","nucleus":"1H","names":["(4-bromo-1-methyl-1H-pyrazol-3-yl)methylamine"],"ocl":{"idCode":"dig@`B[`qDfYtfiZj@@","coordinates":"!BTv]??nh_yQ}SFF^SosG~_p"},"jcampURL":"./jcamp/159238.jdx","meta":{"mw":190.04352,"mf":"C5H8N3Br","em":188.990158,"unsaturation":3}},{"smiles":"C=1(OC=CC=1C(O)=O)(Br)","solvent":"DMSO","nucleus":"1H","names":["2-bromo-3-furoic","acid"],"ocl":{"idCode":"didL`DxPqDfVxfijY@@","coordinates":"!B?EhBI_zl?EkMt`C~MaqcRP"},"jcampURL":"./jcamp/159244.jdx","meta":{"mw":190.97982,"mf":"C5H3O3Br","em":189.926556,"unsaturation":4}},{"smiles":"C=1(OC=CC=1C(Cl)=O)(Br)","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-3-furoyl","chloride"],"ocl":{"idCode":"didDPDDLShaIenIjZiP@","coordinates":"!B?EhBI_zl?EkMt`C~XtdvG@"},"jcampURL":"./jcamp/159250.jdx","meta":{"mw":209.42588,"mf":"C5H2O2BrCl","em":207.892668,"unsaturation":4}},{"smiles":"C=1(OC=CC=1C=O)(Br)","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-3-furaldehyde"],"ocl":{"idCode":"daDD`DxLSHheBUTuJ@@","coordinates":"!B?EhBI_zl?Eh@?lwRXtd"},"jcampURL":"./jcamp/159256.jdx","meta":{"mw":174.98082,"mf":"C5H3O2Br","em":173.931641,"unsaturation":4}},{"smiles":"C=1(OC=CC=1C#N)(Br)","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-3-furonitrile"],"ocl":{"idCode":"daFH`NPLQIelfijt@@","coordinates":"!B?EhBI_zl?EkMt`C~s]H"},"jcampURL":"./jcamp/159262.jdx","meta":{"mw":171.98088,"mf":"C5H2NOBr","em":170.931975,"unsaturation":5}},{"smiles":"S1(C(=CC=C1(C))C(Cl)=O)","solvent":"CDCl3","nucleus":"1H","names":["5-methylthiophene-2-carbonyl","chloride","5-methylthiophene-2-carbonyl chloride","5-Methylthiophen-2-carbonylchlorid"],"ocl":{"idCode":"didHPDBHHHR[eVzZZd@@","coordinates":"!B_bs}fgqZ?FW~[@HZ@O{|IP"},"jcampURL":"./jcamp/159268.jdx","meta":{"mw":160.6237,"mf":"C6H5OClS","em":159.974962,"unsaturation":null,"rn":"31555-59-6","mfcd":"MFCD00130092","bpLow":"120","bpPressure":8}},{"smiles":"S1(C(S(Cl)(=O)=O)=CC=C1(C))","solvent":"CDCl3","nucleus":"1H","names":["5-methylthiophene-2-sulfonyl","chloride","5-methylthiophene-2-sulfonyl chloride","5-Methylthiophen-2-sulfonylchlorid"],"ocl":{"idCode":"deTDpDpHb@b`cHiCDeprtuH@@","coordinates":"!B_jq~KKO~_Ek|Y_{l@ah@?ope"},"jcampURL":"./jcamp/159274.jdx","meta":{"mw":196.6777,"mf":"C5H5O2ClS2","em":195.941947,"unsaturation":null,"rn":"55854-45-0","mfcd":"MFCD05864499","bpLow":"110","bpHigh":115,"bpPressure":0.5}},{"smiles":"Cl.S1(C(=CC=C1C)CN)","solvent":"DMSO","nucleus":"1H","names":["(5-methylthien-2-yl)methylamine","hydrochloride","(5-methylthien-2-yl)methylamine hydrochloride","(5-Methylthien-2-yl)-methylamin Hydrochlorid"],"ocl":{"idCode":"diF@PABH`HPYfrZfZ`@","coordinates":"!Bw@xwoBb|?lBw__{@ROtA_p"},"jcampURL":"./jcamp/159280.jdx","meta":{"mw":163.6714,"mf":"C6H10NClS","em":163.022246,"unsaturation":null,"rn":"171661-55-5","mfcd":"MFCD09817548","mpLow":"191","mpHigh":"193"}},{"smiles":"C=1(C=C(S(Cl)(=O)=O)C=NC=1)(Br)","solvent":"CDCl3","nucleus":"1H","names":["5-bromopyridine-3-sulfonyl","chloride","5-bromopyridine-3-sulfonyl chloride","5-Brompyridin-3-sulfonylchlorid"],"ocl":{"idCode":"dmvDpBePqNBAbDfU^jZ@Be@@","coordinates":"!Bmww~_s_|mwvw_[\\BM?rw_Xc|M?p"},"jcampURL":"./jcamp/159286.jdx","meta":{"mw":256.50682,"mf":"C5H3NO2BrClS","em":254.875637,"unsaturation":null,"rn":"65001-21-0","mfcd":"MFCD08235263","mpLow":"60","mpHigh":"62.5"}},{"smiles":"C=1(C=C(CNC)C=NC=1)(Br)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-(5-bromopyrid-3-yl)methylamine","N-Methyl-(5-brompyrid-3-yl)-methylamin"],"ocl":{"idCode":"deU@`BDLQIeWZZ@Bh@@","coordinates":"!BMww~_s_|mwtwoS\\BC{rO@p~|"},"jcampURL":"./jcamp/159292.jdx","meta":{"mw":201.06646,"mf":"C7H9N2Br","em":199.994909,"unsaturation":4,"rn":"73335-64-5","mfcd":"MFCD07375057","bpLow":"125","bpPressure":0.2}},{"smiles":"C(C1(=CC(NN)=NC(=C1)C))(F)(F)F","solvent":"CDCl3","nucleus":"1H","names":["1-[6-methyl-4-(trifluoromethyl)-2-pyridyl]hydrazine"],"ocl":{"idCode":"dko@pITpdDdLdLbdLRTVFZh@J`@@","coordinates":"!BfDnXMOxp`[|w_Ta}?g?~_ta}mwuH_S_|"},"jcampURL":"./jcamp/159298.jdx","meta":{"mw":191.15552,"mf":"C7H8N3F3","em":191.067031,"unsaturation":4}},{"smiles":"C1(=C(OC=C1)C)(CO)","solvent":"CDCl3","nucleus":"1H","names":["(2-methyl-3-furyl)methanol","(2-Methyl-3-furyl)-methanol"],"ocl":{"idCode":"daDD@@{IEDceTsT@@","coordinates":"!BmpJH@ox@}ww~@K_|m?t"},"jcampURL":"./jcamp/159304.jdx","meta":{"mw":112.12752,"mf":"C6H8O2","em":112.05243,"unsaturation":3,"rn":"5554-99-4","mfcd":"MFCD00052572","bpLow":"76","bpHigh":78,"bpPressure":11}},{"smiles":"N1(N=C(C(C)(C)C)C=C1(N))","solvent":"CDCl3","nucleus":"1H","names":["3-(tert-butyl)-1H-pyrazol-5-amine"],"ocl":{"idCode":"deW@@@adiYzpijjd@@","coordinates":"!BYyOeXF^l_?xlFA}es]B@LRPd"},"jcampURL":"./jcamp/159310.jdx","meta":{"mw":139.20122,"mf":"C7H13N3","em":139.110947,"unsaturation":3}},{"smiles":"N2(C(=C(C(C1(=CC=CC=C1))=N2)Br)N)","solvent":"CDCl3","nucleus":"1H","names":["4-bromo-3-phenyl-1H-pyrazol-5-amine","4-Brom-3-phenyl-1H-pyrazol-5-amin"],"ocl":{"idCode":"dk_@`Bi`qLbbbebRImNZf@B@@","coordinates":"!BKF_eGpC~FIL_Y^h_KAcMtHBqKA`lfH@q"},"jcampURL":"./jcamp/159316.jdx","meta":{"mw":238.08752,"mf":"C9H8N3Br","em":236.990158,"unsaturation":7,"rn":"2845-78-5","mfcd":"MFCD00067992","mpLow":"118","mpHigh":"120"}},{"smiles":"N1(CCCC1)(C(C2(CCNCC2))=O)","solvent":"CDCl3","nucleus":"1H","names":["4-piperidinyl(1-pyrrolidinyl)methanone"],"ocl":{"idCode":"dk]H@DLLbbbbRQF]Mjjjj`@","coordinates":"!BbGuH?Gx?tHuN`K]}bKwTAB@fOg?~Oxb}"},"jcampURL":"./jcamp/159322.jdx","meta":{"mw":182.26592,"mf":"C10H18N2O","em":182.141913,"unsaturation":3}},{"smiles":"N1(CCC(CC1)CN)(CC)","solvent":"CDCl3","nucleus":"1H","names":["(1-ethyl-4-piperidinyl)methanamine","(1-Ethyl-4-piperidinyl)-methanamin"],"ocl":{"idCode":"deU@@@gIHddUWUUUP@@","coordinates":"!BupJHPox?_dC~@Bc}R@K~`C^B"},"jcampURL":"./jcamp/159328.jdx","meta":{"mw":142.24492,"mf":"C8H18N2","em":142.146998,"unsaturation":1,"rn":"21168-71-8","mfcd":"MFCD05022431","bpLow":"87","bpHigh":90,"bpPressure":6}},{"smiles":"C=1(C=CC(=NC=1Br)C=O)","solvent":"CDCl3","nucleus":"1H","names":["6-bromopyridine-2-carbaldehyde","6-Brompyridin-2-carboxaldehyd"],"ocl":{"idCode":"difH`DDLSHhdhZZ@BP@@","coordinates":"!B]tKWo_x@mxKW@ox@M{tw``"},"jcampURL":"./jcamp/159334.jdx","meta":{"mw":186.00776,"mf":"C6H4NOBr","em":184.947625,"unsaturation":5,"rn":"34160-40-2","mfcd":"MFCD02683546","mpLow":"79","mpHigh":"82"}},{"smiles":"C=4(C(O)=CC(=CC=4(NC(OCC1(C3(=C(C2(=C1C=CC=C2))C=CC=C3)))=O))C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-hydroxybenzoic","acid","3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-hydroxybenzoic acid","3-{[(9H-Fluoren-9-ylmethoxy)-carbonyl]-amino}-5-hydroxybenzoesäure"],"ocl":{"idCode":"fcaP@L@QD\\|bbRTTRTTTRRQbqdv}U_]mUAP@DP@pD@@@","coordinates":"!BMpK~@K]}ROrw@oz@?`Bw_Y`lYzrw@k\\By^C@fYi`wug~@C]}mwuTaMRDrtPkaK_|@[?@f]~Y"},"jcampURL":"./jcamp/159340.jdx","meta":{"mw":375.37898,"mf":"C22H17NO5","em":375.110674,"unsaturation":15,"rn":"176442-21-0","mfcd":"MFCD02682203","mpLow":"234","mpHigh":"236.5"}},{"smiles":"C=1(C=C(C(O)=O)C=C(C=1)O)(N).Cl","solvent":"DMSO","nucleus":"1H","names":["3-amino-5-hydroxybenzoic","acid","hydrochloride","3-amino-5-hydroxybenzoic acid hydrochloride hydrate","3-Amino-5-hydroxybenzoesäure Hydrochlorid"],"ocl":{"idCode":"dcvL`McIBHPVyVQUh@b@@","coordinates":"!BMeK~os]}RGw~_t`BbGuH__z?R@IH@`"},"jcampURL":"./jcamp/159346.jdx","meta":{"mw":189.59752,"mf":"C7H8NO3Cl","em":189.019271,"unsaturation":4,"rn":"14206-69-0","mfcd":"MFCD18432762"}},{"smiles":"C(C=1(C=C(C(=O)OC)C=CC=1))(=O)Cl","solvent":"CDCl3","nucleus":"1H","names":["methyl","3-(chloroformyl)benzoate"],"ocl":{"idCode":"dklL`DWPbLbfbRfazY`BF`@@","coordinates":"!BR@K~`Da}rOs~ota}rGuH?Oy?@XAHoT`B"},"jcampURL":"./jcamp/159352.jdx","meta":{"mw":198.60458,"mf":"C9H7O3Cl","em":198.008372,"unsaturation":6}},{"smiles":"S1(C=CC(Br)=C1(S(Cl)(=O)=O))","solvent":"CDCl3","nucleus":"1H","names":["3-bromothiophene-2-sulfonyl","chloride","3-bromothiophene-2-sulfonyl chloride","3-Bromthiophen-2-sulfonylchlorid"],"ocl":{"idCode":"deTDHAdLP`b`chaIfVjZZfV@@","coordinates":"!B[A\\UGt@AgvTXTqh_V]}~@K?~"},"jcampURL":"./jcamp/159358.jdx","meta":{"mw":261.54688,"mf":"C4H2O2BrClS2","em":259.836808,"unsaturation":null,"rn":"170727-02-3","mfcd":"MFCD08059484","mpLow":"39","mpHigh":"41.5"}},{"smiles":"C=1(C=C(C(OC)=O)C=C(C=1)N)(O)","solvent":"DMSO","nucleus":"1H","names":["methyl","3-amino-5-hydroxybenzoate","methyl 3-amino-5-hydroxybenzoate","3-Amino-5-hydroxybenzoesäuremethylester"],"ocl":{"idCode":"dcNL@MAIRY[VQUj@H`@@","coordinates":"!B?k|w_Ta}MpIH@oy?RGvH_T`B?g?~op"},"jcampURL":"./jcamp/159364.jdx","meta":{"mw":167.16346,"mf":"C8H9NO3","em":167.058244,"unsaturation":5,"rn":"67973-80-2","mfcd":"MFCD09263220","mpLow":"124.5","mpHigh":"125.5"}},{"smiles":"C=1(C(=CC(NC(OCC=C)=O)=CC=1O)C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["3-{[(allyloxy)carbonyl]amino}-5-hydroxybenzoic","acid","3-{[(allyloxy)carbonyl]amino}-5-hydroxybenzoic acid","3-{[(Allyloxy)-carbonyl]-amino}-5-hydroxybenzoesäure"],"ocl":{"idCode":"fhqaP@L@P[p\\bbRTRVbLuYjhDHf@@@","coordinates":"!BMpHw__z@MpIH@c]}bGw~@C\\BR@IH@da}?`C~`D`BMpH"},"jcampURL":"./jcamp/159370.jdx","meta":{"mw":237.21034,"mf":"C11H11NO5","em":237.063724,"unsaturation":7,"rn":"916766-99-9","mfcd":"MFCD09702421","mpLow":"194.5","mpHigh":"197"}},{"smiles":"C=1(C=C(C(O)=O)C=C(C=1)NC(OC(C)(C)C)=O)(O)","solvent":"DMSO","nucleus":"1H","names":["3-[(tert-butoxycarbonyl)amino]-5-hydroxybenzoic","acid","3-[(tert-butoxycarbonyl)amino]-5-hydroxybenzoic acid","3-[(tert.-Butoxycarbonyl)-amino]-5-hydroxybenzoesäure"],"ocl":{"idCode":"fdiaP@L@QXL\\bbRdTjTQagMUT@QL@@@","coordinates":"!BMww~os\\BRGw~`Oz?b@JHoT`BMpK~`Gx@b@KW@c\\B_h@w_P"},"jcampURL":"./jcamp/159376.jdx","meta":{"mw":253.2531,"mf":"C12H15NO5","em":253.095024,"unsaturation":6,"rn":"232595-59-4","mfcd":"MFCD02682202","mpLow":"150","mpHigh":"151"}},{"smiles":"C=1(C=C(C(=O)O)C=C(C=1)NC(OCC2(=CC=CC=C2))=O)(O)","solvent":"DMSO","nucleus":"1H","names":["3-{[(benzyloxy)carbonyl]amino}-5-hydroxybenzoic","acid","3-{[(benzyloxy)carbonyl]amino}-5-hydroxybenzoic acid","3-{[(Benzyloxy)carbonyl]amino-5-hydroxybenzoesäure"],"ocl":{"idCode":"fjmaP@L@Q{I\\bbRTTRRTRlLErVj`@@bF@@@","coordinates":"!BMww~os\\BRGw~`Oz?R@Hw@hb}M{w~`Gx@?k|AOx`BupHw@k]}_h@w_P"},"jcampURL":"./jcamp/159382.jdx","meta":{"mw":287.27022,"mf":"C15H13NO5","em":287.079374,"unsaturation":10,"rn":"900799-69-1","mfcd":"MFCD09817564","mpLow":"216","mpHigh":"220.5"}},{"smiles":"C(N1(CCC(C(=S)N)CC1))(OCC2(=CC=CC=C2))=O","solvent":"DMSO","nucleus":"1H","names":["benzyl","4-[amino(thiocarbonyl)]piperidine-1-carboxylate","benzyl 4-[amino(thiocarbonyl)]piperidine-1-carboxylate","4-[Amino-(thiocarbonyl)]-piperidin-1-carbonsäurebenzylester"],"ocl":{"idCode":"flePb@DBUh@PdwJ{ZroAQRuUTu@A@@@","coordinates":"!B?k~w_T`Cb@K~_ta}bGw~_x`C?g}H_H`CbGrH__x@r@JH@gx@"},"jcampURL":"./jcamp/159388.jdx","meta":{"mw":278.37492,"mf":"C14H18N2O2S","em":278.108898,"unsaturation":null,"rn":"167757-46-2","mfcd":"MFCD09702422","mpLow":"128","mpHigh":"129.5"}},{"smiles":"C(CN(C)C)#CC=1(C=CC(=CC=1)C=NO)","solvent":"CDCl3","nucleus":"1H","names":["4-[3-(dimethylamino)prop-1-ynyl]benzaldehyde","oxime"],"ocl":{"idCode":"do}H@HLDeYWU[af@BzhBH`","coordinates":"!Bb@K~@H`B?`BH?Xc|bOrH?Xc|bOtH?Dc}r@K~_p"},"jcampURL":"./jcamp/159394.jdx","meta":{"mw":202.25616,"mf":"C12H14N2O","em":202.110613,"unsaturation":7}},{"smiles":"C1(CC1CO)","solvent":"CDCl3","nucleus":"1H","names":["Cyclopropanemethanol","cyclopropylmethanol","(Hydroxymethyl)-cyclopropan","Cyclopropylmethanol"],"ocl":{"idCode":"gKQ@@dmcUP@","coordinates":"!BBOvA_?rw?[\\"},"jcampURL":"./jcamp/159400.jdx","meta":{"mw":72.10652,"mf":"C4H8O","em":72.057515,"unsaturation":1,"rn":"2516-33-8","mfcd":"MFCD00001309","mpLow":"-60","bpLow":"123\r\n35","bpHigh":124,"bpPressure":738,"ndLow":1.431,"ndHigh":"1.433"}},{"smiles":"C(C(N)C(C)C)(=O)O","solvent":"D2O","nucleus":"1H","names":["Val"],"ocl":{"idCode":"dazD@BADf{fjjL`@","coordinates":"!B?g|w?\\`}?g~H@oz@bGt"},"jcampURL":"./jcamp/159407.jdx","meta":{"mw":117.14734,"mf":"C5H11NO2","em":117.078979,"unsaturation":1}},{"smiles":"C(C(=O)N)C(C(=O)O)N","solvent":"DMSO","nucleus":"1H","names":["DL-2-Aminosuccinamic","acid"],"ocl":{"idCode":"diEL@BDDyInvZjX@@","coordinates":"!B?`@w@d`B?`AH_T`B?`BH_P"},"jcampURL":"./jcamp/159415.jdx","meta":{"mw":132.11852,"mf":"C4H8N2O3","em":132.053493,"unsaturation":2}},{"smiles":"C1(Cl)(=CC=C(C=C1)CO)","solvent":"CDCl3","nucleus":"1H","names":["(4-chlorophenyl)methanol","(4-Chlorphenyl)-methanol"],"ocl":{"idCode":"didH`ABHRYWZZ@B`@@","coordinates":"!B]?s~@M_}uwqw?G]}u?qw_P"},"jcampURL":"./jcamp/159422.jdx","meta":{"mw":142.58458,"mf":"C7H7OCl","em":142.018542,"unsaturation":4,"rn":"873-76-7","mfcd":"MFCD00004652","mpLow":"69","mpHigh":"72","bpLow":"234\r\n70","bpPressure":760}},{"smiles":"C(OC)(OC)CN","solvent":"CDCl3","nucleus":"1H","names":["2,2-Dimethoxyethylamine"],"ocl":{"idCode":"gNx`FLeMmUP@","coordinates":"!BgPaCUssH_}{]BMup"},"jcampURL":"./jcamp/159428.jdx","meta":{"mw":105.13634,"mf":"C4H11NO2","em":105.078979,"unsaturation":0}},{"smiles":"O=CC1(=CC=C(C=C1)Br)","solvent":"CDCl3","nucleus":"1H","names":["4-bromobenzaldehyde","4-Brombenzaldehyd"],"ocl":{"idCode":"didH`ACDRYWZZ@BP@@","coordinates":"!Bm?q~@G]}mpHw?K\\}upIw?P"},"jcampURL":"./jcamp/159435.jdx","meta":{"mw":185.0197,"mf":"C7H5OBr","em":183.952376,"unsaturation":5,"rn":"1122-91-4","mfcd":"MFCD00003377","mpLow":"55","mpHigh":"58","bpLow":"108"}},{"smiles":"N1(C=C(N=C1C)C=O)","solvent":"DMSO","nucleus":"1H","names":["2-methyl-1H-imidazole-4-carbaldehyde","2-Methyl-1H-imidazol-4-carboxaldehyd"],"ocl":{"idCode":"daEH@LXDeeZYiZ`@","coordinates":"!B`DxlYpC~yQ?jGqbSXFT"},"jcampURL":"./jcamp/159441.jdx","meta":{"mw":110.11564,"mf":"C5H6N2O","em":110.048013,"unsaturation":4,"rn":"35034-22-1","mfcd":"MFCD00173725","mpLow":"165"}},{"smiles":"C2=3(C4(CCC(C4(CCC=3(C1(C(C(C(O)CC1)(C)C)CC2)(C)))(C))C(CCC=C(C)C)C)(C))","solvent":"CDCl3","nucleus":"1H","names":["lanosterol"],"ocl":{"idCode":"eodPH@@@LbbdRebTJTfbqbrTxDLlBbJZjjjjZjjjjZjnHDQAEyHdTnh@@","coordinates":"!BupIWo_{@UxKt~?f_UxK~pE^}UxI~@E^BU{w~HE^BUxK~HL~e_g?Ofgx@hs`UdI?fmHSsnq|V\\snjs~~V"},"jcampURL":"./jcamp/159447.jdx","meta":{"mw":426.726,"mf":"C30H50O","em":426.386165,"unsaturation":6}},{"smiles":"S1(C=CC(Br)=C1(C=O))","solvent":"CDCl3","nucleus":"1H","names":["3-bromothiophene-2-carbaldehyde","3-Bromthiophen-2-carboxaldehyd","3-Bromothiophene-2-carbaldehyde"],"ocl":{"idCode":"daDHPNCDHHRYgIijV@@","coordinates":"!BKF_eGpC~FIL_Y^h_^uP"},"jcampURL":"./jcamp/159453.jdx","meta":{"mw":191.04782,"mf":"C5H3OBrS","em":189.908796,"unsaturation":null,"rn":"930-96-1","mfcd":"MFCD00126680","mpLow":"24","mpHigh":"25","bpLow":"92","bpPressure":5}},{"smiles":"C=1(C(=NO)N)(C=CC=CN=1)","solvent":"DMSO","nucleus":"1H","names":["N'-hydroxypyridine-2-carboximidamide"],"ocl":{"idCode":"deWH@Hr`RVyTYf`@@bD","coordinates":"!BbOs~@K\\BbOqH__x@b@IH@ox@"},"jcampURL":"./jcamp/159460.jdx","meta":{"mw":137.14158,"mf":"C6H7N3O","em":137.058912,"unsaturation":5}},{"smiles":"N1(C(=CC=C1(C(=O)OC))S(Cl)(=O)=O)(C)","solvent":"CDCl3","nucleus":"1H","names":["methyl","5-(chlorosulfonyl)-1-methyl-1H-pyrrole-2-carboxylate"],"ocl":{"idCode":"dg^BPJSMLHb@cHiCEDcMtrtuSR@@","coordinates":"!BABldFr|MXAhXd~i`FJs~_pC~XFVfwpQTXFT"},"jcampURL":"./jcamp/159466.jdx","meta":{"mw":237.66252,"mf":"C7H8NO4ClS","em":236.986256,"unsaturation":null}},{"smiles":"C(C=1(C=C(Cl)C(=NC=1)S))(F)(F)F","solvent":"DMSO","nucleus":"1H","names":["3-chloro-5-(trifluoromethyl)pyridine-2-thiol","3-Chlor-5-(trifluormethyl)-pyridin-2-thiol"],"ocl":{"idCode":"dcN@hJBHHHfPVPvPRYg^fzB@j`@@","coordinates":"!BjGw~w|bBu{wHoRb}JHHh`gcbU`A`mP"},"jcampURL":"./jcamp/159472.jdx","meta":{"mw":213.60982,"mf":"C6H3NClF3S","em":212.96268,"unsaturation":null,"rn":"76041-74-2","mfcd":"MFCD00153104","mpLow":"145","mpHigh":"149"}},{"smiles":"C=1(C=C(C(CCl)=NC=1)Cl)(C(F)(F)F)","solvent":"CDCl3","nucleus":"1H","names":["3-chloro-2-(chloromethyl)-5-(trifluoromethyl)pyridine","3-Chlor-2-(chlormethyl)-5-(trifluormethyl)-pyridin"],"ocl":{"idCode":"dkn@hBBHFHVPvPNPrJJIIFQn`HJj@@","coordinates":"!BJKw~WrbBJCuWORb}JDHW`bbB^NKV@NBu"},"jcampURL":"./jcamp/159478.jdx","meta":{"mw":230.01576,"mf":"C7H4NCl2F3","em":228.967287,"unsaturation":4,"rn":"175277-52-8","mfcd":"MFCD00173852","bpLow":"82","bpHigh":85,"bpPressure":15}},{"smiles":"N2(CC=1(C=CC=CC=1))(CC(O)CCC2).Cl","solvent":"DMSO","nucleus":"1H","names":["1-benzyl-3-piperidinol","hydrochloride","1-benzyl-3-piperidinol hydrochloride","1-Benzyl-3-piperidinol"],"ocl":{"idCode":"do~H`J`Hc@eDeBhdfzwjjh@H@@","coordinates":"!BD\\iH?_x?ROqH?Tb}ROs~_xa}RGs~oxc}bGu~_p"},"jcampURL":"./jcamp/159484.jdx","meta":{"mw":227.73392,"mf":"C12H18NOCl","em":227.107691,"unsaturation":4,"rn":"105973-51-1","mfcd":"MFCD00044200","mpLow":"172","mpHigh":"173"}},{"smiles":"[N+]([O-])(=O)C1(=CC2(=C(C=C1)SN=C2N))","solvent":"DMSO","nucleus":"1H","names":["5-nitro-1,2-benzisothiazol-3-amine"],"ocl":{"idCode":"dk_DaHY]L@aYOdiYWvpafdHBZ@@","coordinates":"!ByrshKNh`yRB@VUOheObT~@AYe@RHoXD@"},"jcampURL":"./jcamp/159490.jdx","meta":{"mw":195.2017,"mf":"C7H5N3O2S","em":195.010247,"unsaturation":null}},{"smiles":"C(C=1(N=C(Cl)C=CC=1))(F)(F)F","solvent":"CDCl3","nucleus":"1H","names":["2-chloro-6-(trifluoromethyl)pyridine"],"ocl":{"idCode":"dmv@HDBHFPfPVPrJIJFRf`@j`@@","coordinates":"!BJHJho_x`JHJhPox`JKux{^AJug|"},"jcampURL":"./jcamp/159496.jdx","meta":{"mw":181.54382,"mf":"C6H3NClF3","em":180.99061,"unsaturation":4}},{"smiles":"N1(C2(CC(CC1CC2)N))(C).Cl.Cl","solvent":"DMSO","nucleus":"1H","names":["8-methyl-8-azabicyclo[3.2.1]octan-3-amine","dihydrochloride","8-methyl-8-azabicyclo[3.2.1]octan-3-amine dihydrochloride","8-Methyl-8-azabicyclo[3.2.1]octan-3-amin Dihydrochlorid"],"ocl":{"idCode":"dcu@PDtHbHc@MHhiktbmUUU@@","coordinates":"!B?aDvLTfWdqtdTg?~wCoowbh{`~w[KP"},"jcampURL":"./jcamp/159502.jdx","meta":{"mw":213.15092,"mf":"C8H18N2Cl2","em":212.084702,"unsaturation":0,"rn":"646477-45-4","mfcd":"MFCD07366481","mpLow":"250"}},{"smiles":"C=1(C=CC=2(OC(=CC=2(C=1))S(Cl)(=O)=O))","solvent":"CDCl3","nucleus":"1H","names":["1-benzofuran-2-sulfonyl","chloride","1-benzofuran-2-sulfonyl chloride","1-Benzofuran-2-sulfonylchlorid"],"ocl":{"idCode":"dk\\LPDr`bHBLbdLRRRx]NVf`@@@","coordinates":"!BaBndFs]}xAhXT~i`FJp@?bAYUDQTaBAY"},"jcampURL":"./jcamp/159508.jdx","meta":{"mw":216.6437,"mf":"C8H5O3ClS","em":215.964792,"unsaturation":null,"rn":"17070-58-5","mfcd":"MFCD04974038","mpLow":"77","mpHigh":"81"}},{"smiles":"C=1(C=CC=2(OC(=CC=2(C=1))C=O))","solvent":"CDCl3","nucleus":"1H","names":["1-benzofuran-2-carbaldehyde"],"ocl":{"idCode":"dmLD@@qIYUVfeVf`@@@","coordinates":"!BaBo`FaaSzf@Xk@C~HEeTQERDHEd"},"jcampURL":"./jcamp/159514.jdx","meta":{"mw":146.14464,"mf":"C9H6O2","em":146.03678,"unsaturation":7}},{"smiles":"O1(N=C(C=N1)C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["1,2,5-oxadiazole-3-carboxylic","acid","1,2,5-oxadiazole-3-carboxylic acid","1,2,5-Oxadiazol-3-carbonsäure"],"ocl":{"idCode":"daEL@BxDYInUnZZX@@","coordinates":"!Bs\\~?LRqgyQ|@?abSza|"},"jcampURL":"./jcamp/159521.jdx","meta":{"mw":114.05988,"mf":"C3H2N2O3","em":114.006543,"unsaturation":4,"rn":"88598-08-7","mfcd":"MFCD00604386","mpLow":"102","mpHigh":"104"}},{"smiles":"C2(=CC(S(=O)(=O)Cl)=CC1(=NSN=C12))","solvent":"CDCl3","nucleus":"1H","names":["2,1,3-benzothiadiazole-5-sulfonyl","chloride"],"ocl":{"idCode":"dk]DpIMLBH`HtHrJPqISHUtyYiZZ@@","coordinates":"!BXOjdiAndbKuH_Gy?bGtHo^Aj_g?LivBe"},"jcampURL":"./jcamp/159527.jdx","meta":{"mw":234.68682,"mf":"C6H3N2O2ClS2","em":233.932445,"unsaturation":null}},{"smiles":"O1(C(=C(C)N=C1)C(=O)O)","solvent":"DMSO","nucleus":"1H","names":["4-methyl-1,3-oxazole-5-carboxylic","acid","4-methyl-1,3-oxazole-5-carboxylic acid","4-Methyl-1,3-oxazol-5-carbonsäure"],"ocl":{"idCode":"difL@NABR[efyjZd@@","coordinates":"!BIdA{eJ@ZFEOjhF`l@GySz@"},"jcampURL":"./jcamp/159533.jdx","meta":{"mw":127.0987,"mf":"C5H5NO3","em":127.026944,"unsaturation":4,"rn":"2510-32-9","mfcd":"MFCD01571070","mpLow":"239","mpHigh":"240"}},{"smiles":"O1(C(=C(C)N=C1)C(=O)Cl)","solvent":"CDCl3","nucleus":"1H","names":["4-Methyloxazole-5-carbonyl","chloride","4-Methyloxazole-5-carbonyl chloride","4-Methyloxazol-5-carbonylchlorid"],"ocl":{"idCode":"difD`NP`bDfyYnffi@@","coordinates":"!BAJmYOz@ZFEOjhF`l@GySz@"},"jcampURL":"./jcamp/159539.jdx","meta":{"mw":145.54476,"mf":"C5H4NO2Cl","em":144.993056,"unsaturation":4,"rn":"62348-24-7","mfcd":"MFCD06200856","bpLow":"80","bpPressure":12}},{"smiles":"S1(C(Br)=CC=C1C2(=CC=CC=C2))","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-5-phenylthiophene"],"ocl":{"idCode":"dcl@P@qDBDfUyTjWZZ`@P@@","coordinates":"!BXAhXd~i`FJp@?fAeaEQfwvAexNVfwp"},"jcampURL":"./jcamp/159545.jdx","meta":{"mw":239.13558,"mf":"C10H7BrS","em":237.945181,"unsaturation":null}},{"smiles":"S1(C=C(C=C1)C(Cl)=O)","solvent":"CDCl3","nucleus":"1H","names":["3-thiophenecarbonyl","chloride"],"ocl":{"idCode":"daDHPDBHXHR[e[iff@@","coordinates":"!B`D{RtBqgyQ|@?abSza|"},"jcampURL":"./jcamp/159551.jdx","meta":{"mw":146.59682,"mf":"C5H3OClS","em":145.959312,"unsaturation":null}},{"smiles":"N1(C)(N=C(C)C(=C1(C))C=O)","solvent":"CDCl3","nucleus":"1H","names":["1,3,5-trimethyl-1H-pyrazole-4-carbaldehyde","1,3,5-Trimethyl-1H-pyrazol-4-carboxaldehyd"],"ocl":{"idCode":"deUH@JxLbTTTM\\tmU@@","coordinates":"!B`DxlYpC~yQ?jGrpXFIL_Y_y?"},"jcampURL":"./jcamp/159557.jdx","meta":{"mw":138.1694,"mf":"C7H10N2O","em":138.079313,"unsaturation":4,"rn":"2644-93-1","mfcd":"MFCD00159623","mpLow":"71","mpHigh":"74"}},{"smiles":"N2(C1(=CC=C(C=O)C=C1))(CCOCC2)","solvent":"CDCl3","nucleus":"1H","names":["4-morpholinobenzaldehyde"],"ocl":{"idCode":"dg~D@ABtee]eVx{X@Jjb@@","coordinates":"!BRKuH@hb}?`@h@l`B?dAH_Oz@bKuH@b`BJKt"},"jcampURL":"./jcamp/159563.jdx","meta":{"mw":191.22922,"mf":"C11H13NO2","em":191.094629,"unsaturation":6}},{"smiles":"C=1(C(=CC=C(C=1)B(O)O)N2(CCOCC2))","solvent":"DMSO","nucleus":"1H","names":["4-morpholinophenylboronic","acid","4-morpholinophenylboronic acid","4-Morpholinophenylboronsäure"],"ocl":{"idCode":"foAab@J@lxu@eJ{J{DhkUUP@UP@@","coordinates":"!BMpK~o}^}mww~_{^}?c?W@c\\Cm{tw?K^}?k|w?@"},"jcampURL":"./jcamp/159569.jdx","meta":{"mw":207.03616,"mf":"C10H14NO3B","em":207.106674,"unsaturation":null,"rn":"186498-02-2","mfcd":"MFCD03095169","mpLow":"126","mpHigh":"127"}},{"smiles":"N2(C1(=CC=C(C(=S)N)C=C1))(CCOCC2)","solvent":"DMSO","nucleus":"1H","names":["4-morpholinobenzenecarbothioamide","4-Morpholinobenzolcarbothioamid"],"ocl":{"idCode":"foAQB@DR\\@HR[e]e^Blyh@Jjb@@","coordinates":"!B`XAWPdc|RGw~@H`BR@K~@D`B_d@h@xaBRDKH@p"},"jcampURL":"./jcamp/159575.jdx","meta":{"mw":222.31116,"mf":"C11H14N2OS","em":222.082683,"unsaturation":null,"rn":"519056-60-1","mfcd":"MFCD04115379","mpLow":"223","mpHigh":"225"}},{"smiles":"S(C1(=CN=C(C=C1)N2(CCOCC2)))(=O)(=O)Cl","solvent":"CDCl3","nucleus":"1H","names":["6-morpholin-4-yl-pyridine-3-sulfonyl","chloride","6-morpholin-4-yl-pyridine-3-sulfonyl chloride","6-Morpholin-4-yl-pyridin-3-sulfonsäurechlorid"],"ocl":{"idCode":"f`qQa@NJQcpHb@QdTabRrbREIwiX@Jjb@@","coordinates":"!Bb@JH@m\\BbOw~oxc|RGuH?\\c|bOvH@oy?RGvH__y?"},"jcampURL":"./jcamp/159581.jdx","meta":{"mw":262.71634,"mf":"C9H11N2O3ClS","em":262.01789,"unsaturation":null,"rn":"337508-68-6","mfcd":"MFCD02681929","mpLow":"118"}},{"smiles":"C=2(N1(C=CC=C1))(C=C(N)C=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["3-(1H-pyrrol-1-yl)aniline","3-(1H-Pyrrol-1-yl)-anilin"],"ocl":{"idCode":"dcm@@@WIHhddXwSmPJDP@@","coordinates":"!BMwuN`CAMMpK~_rBfuHPw_S]}MpK~_p"},"jcampURL":"./jcamp/159587.jdx","meta":{"mw":158.2034,"mf":"C10H10N2","em":158.084398,"unsaturation":7,"rn":"89353-42-4","mfcd":"MFCD03407309","mpLow":"43","mpHigh":"44"}},{"smiles":"Cl.N1(C(=CN=C1)C(=O)Cl)(C)","solvent":"MeOD","nucleus":"1H","names":["1-methyl-1H-imidazole-5-carbonyl","chloride","hydrochloride","1-methyl-1H-imidazole-5-carbonyl chloride hydrochloride","1-Methyl-1H-imidazol-5-carbonylchlorid Hydrochlorid"],"ocl":{"idCode":"deeHPBE@bIbDfydXYijP@","coordinates":"!BABnYwv@ZFIOjXAbl?g|@?eFI"},"jcampURL":"./jcamp/159593.jdx","meta":{"mw":181.02164,"mf":"C5H6N2OCl2","em":179.985717,"unsaturation":3,"rn":"343569-06-2","mfcd":"MFCD03659705","mpLow":"214","mpHigh":"219"}},{"smiles":"C(=O)=NC=2(C1(=C(CC(O1)(C)C)C=CC=2))","solvent":"CDCl3","nucleus":"1H","names":["2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl","isocyanate","2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl isocyanate","2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl-isocyanat"],"ocl":{"idCode":"dg~D@DAdeYe[aV]VBBJb@@","coordinates":"!BDMqPhpF?bOtw_VBZ@W?~_zqgu?w`y_rw?H`"},"jcampURL":"./jcamp/159599.jdx","meta":{"mw":189.21334,"mf":"C11H11NO2","em":189.078979,"unsaturation":7,"rn":"87254-55-5","mfcd":"MFCD09025825"}},{"smiles":"C=1(C=C(C(=NC=1)C=O)F)","solvent":"CDCl3","nucleus":"1H","names":["3-fluoropyridine-2-carbaldehyde","3-Fluorpyridin-2-carboxaldehyd","3-Fluoro-2-formylpyridine","3-Fluor-2-formylpyridin"],"ocl":{"idCode":"difH`BDIAIfU[hBA@@","coordinates":"!BRGw~_t`BbGtw_Ta}R@Hw@`"},"jcampURL":"./jcamp/159605.jdx","meta":{"mw":125.10176,"mf":"C6H4NOF","em":125.027692,"unsaturation":5,"rn":"31224-43-8","mfcd":"MFCD07781234","mpLow":"51","mpHigh":"54"}},{"smiles":"C=1(C=CC(=CC=1N2(CCOCC2))C(=O)O)","solvent":"DMSO","nucleus":"1H","names":["3-morpholinobenzoic","acid","3-morpholinobenzoic acid","3-Morpholinobenzoesäure"],"ocl":{"idCode":"foAa`@A@PyInUnuyJsf`BJjH@@","coordinates":"!B?k|w_Ta}b@K~_ta}RGuH@oz?ROtA`DbBb@I~`@"},"jcampURL":"./jcamp/159611.jdx","meta":{"mw":207.22822,"mf":"C11H13NO3","em":207.089544,"unsaturation":6,"rn":"215309-00-5","mfcd":"MFCD06659078","mpLow":"161","mpHigh":"163"}},{"smiles":"C=1(C=C(C(=O)O)C=CC=1N2(CCCCC2))","solvent":"DMSO","nucleus":"1H","names":["4-piperidinobenzoic","acid","4-piperidinobenzoic acid","4-Piperidinobenzoesäure"],"ocl":{"idCode":"foA``@I@PdwJ{J|EYsP@UUD@@","coordinates":"!B@PBw@hc|bGtA@Da|R@HA`Dc|@P@Ho\\a|RGrHoP"},"jcampURL":"./jcamp/159617.jdx","meta":{"mw":205.2561,"mf":"C12H15NO2","em":205.110279,"unsaturation":6,"rn":"22090-24-0","mfcd":"MFCD00587602","mpLow":"214","mpHigh":"219"}},{"smiles":"O1(C=2(C=CC=CC=2(C(=C1)CC=O)))","solvent":"CDCl3","nucleus":"1H","names":["benzo[b]furan-3-ylacetaldehyde"],"ocl":{"idCode":"dclD@@EIVYWXUujP`H@@","coordinates":"!BKF\\@Sbqg@O{eg~h_U@PXd|BYPIeTa@"},"jcampURL":"./jcamp/159623.jdx","meta":{"mw":160.17152,"mf":"C10H8O2","em":160.05243,"unsaturation":7}},{"smiles":"C=1(C=2(N(C=CC=2(C(=CC=1)S(Cl)(=O)=O))C))","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-1H-indole-4-sulfonyl","chloride","1-methyl-1H-indole-4-sulfonyl chloride","1-Methyl-1H-indol-4-sulfonylchlorid"],"ocl":{"idCode":"dg~DPES@bHBLbdLTRbtzirpDPq@@","coordinates":"!BbOt@?gx@@Y}hoY^}_a|pfox_tBVWO^rGzn|"},"jcampURL":"./jcamp/159629.jdx","meta":{"mw":229.68652,"mf":"C9H8NO2ClS","em":228.996426,"unsaturation":null,"rn":"876316-36-8","mfcd":"MFCD08690260","mpLow":"94","mpHigh":"98"}},{"smiles":"C=2(Cl)(C=C(C=1(SC=C(N=1)C=O))C=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["2-(3-chlorophenyl)-1,3-thiazole-4-carbaldehyde","2-(3-Chlorphenyl)-1,3-thiazol-4-carboxaldehyd"],"ocl":{"idCode":"dg~HPIlH`PaIe[mvnWX@bZdP@","coordinates":"!Bvyl_vhY_vvm[Zq?ZQm?gDrW`q|r?onNh_yD"},"jcampURL":"./jcamp/159635.jdx","meta":{"mw":223.68264,"mf":"C10H6NOClS","em":222.985861,"unsaturation":null,"rn":"859850-99-0","mfcd":"MFCD06738360","mpLow":"103","mpHigh":"104"}},{"smiles":"C=2(C(=CC(N1(CCCCC1))=NC=2)CN)","solvent":"CDCl3","nucleus":"1H","names":["(2-piperidinopyrid-4-yl)methylamine"],"ocl":{"idCode":"dg@@@rtiegUzESBBbjb@@","coordinates":"!BMpIH@c]}_`C~`Gy?upIH`c]}Mwu~PC\\BupH"},"jcampURL":"./jcamp/159641.jdx","meta":{"mw":191.27698,"mf":"C11H17N3","em":191.142247,"unsaturation":5}},{"smiles":"C=1(C(C#N)=CC(=NC=1)N2(CCCCC2))","solvent":"CDCl3","nucleus":"1H","names":["2-piperidin-1-ylisonicotinonitrile"],"ocl":{"idCode":"dg@@@x\\bTRTLRS\\]|@EUQ@@","coordinates":"!B?g?~_ta}uww~_?y?mwvH__z?R@IH_Xa}b@H"},"jcampURL":"./jcamp/159647.jdx","meta":{"mw":187.24522,"mf":"C11H13N3","em":187.110947,"unsaturation":7}},{"smiles":"C2(=CC=1(CC(NC=1C=C2)=O))(S(Cl)(=O)=O)","solvent":"Acetone","nucleus":"1H","names":["2-oxoindoline-5-sulfonyl","chloride","2-oxoindoline-5-sulfonyl chloride","2-Oxoindolin-5-sulfonylchlorid"],"ocl":{"idCode":"dg~LPMSKBH`HrJPqISKCNgK@ATd@@","coordinates":"!Bb@H[iBRdbGuH@oy?bGvH_Wy?xNi`iRrg@Gx"},"jcampURL":"./jcamp/159653.jdx","meta":{"mw":231.65864,"mf":"C8H6NO3ClS","em":230.975691,"unsaturation":null,"rn":"199328-31-9","mfcd":"MFCD06655924","mpLow":"160"}},{"smiles":"S1(C(=CC=C1C=O)N2(CCOCC2))","solvent":"CDCl3","nucleus":"1H","names":["5-morpholin-4-ylthiophene-2-carbaldehyde","5-Morpholin-4-ylthiophen-2-carboxaldehyd"],"ocl":{"idCode":"dk^D`LdpBLdTTTJVJmNiZfj`@","coordinates":"!BzLsgsJ@UyZCjhI|Uig|DeOnThFT`EWaT"},"jcampURL":"./jcamp/159659.jdx","meta":{"mw":197.25734,"mf":"C9H11NO2S","em":197.051049,"unsaturation":null,"rn":"24372-49-4","mfcd":"MFCD02710611","mpLow":"126","mpHigh":"128"}},{"smiles":"C=1(C(=CC=C(C=1)B2(OC(C(O2)(C)C)(C)C))CN3(CCCC3))","solvent":"CDCl3","nucleus":"1H","names":["1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]pyrrolidine","1-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-benzyl]-pyrrolidin"],"ocl":{"idCode":"fj}`b@@`Xb`rQRJJVEKIQKCKNrVjjh@Jjh`@@","coordinates":"!Bw~dN`KvHM}vAOx}RBDKWwY]|R@N~@HaBbLJ~`OABrHLnouArHCdt~p"},"jcampURL":"./jcamp/159665.jdx","meta":{"mw":287.20944,"mf":"C17H26NO2B","em":287.205659,"unsaturation":null,"rn":"884507-39-5","mfcd":"MFCD08690299","mpLow":"45","mpHigh":"50"}},{"smiles":"S2(C(=C1(C(OCCO1)=C2(C(=O)Cl)))Br)","solvent":"CDCl3","nucleus":"1H","names":["7-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl","chloride"],"ocl":{"idCode":"dk\\LpJgPqDBEbDfVUYIiNfjjY`@","coordinates":"!BGqigd~U`Yzs|RG?~GvW}bGuH^uRYww?~"},"jcampURL":"./jcamp/159671.jdx","meta":{"mw":283.52876,"mf":"C7H4O3BrClS","em":281.875303,"unsaturation":null}},{"smiles":"S2(C(=C1(C(OCCO1)=C2(CNC)))Br)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-(7-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methylamine","N-Methyl-(7-brom-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-methylamin"],"ocl":{"idCode":"dk^DPEjPqDBDfVUWIivfjji`@","coordinates":"!BGqigd~U`Yzs|RG?~GvW}bGuH^uQ??a}e"},"jcampURL":"./jcamp/159677.jdx","meta":{"mw":264.1424,"mf":"C8H10NO2BrS","em":262.96156,"unsaturation":null,"rn":"886851-54-3","mfcd":"MFCD08690308"}},{"smiles":"C(OC1(=CC=CC=C1))C2(=C(C(=O)Cl)C=CC=C2)","solvent":"CDCl3","nucleus":"1H","names":["2-(phenoxymethyl)benzoyl","chloride"],"ocl":{"idCode":"fhi@b@DJADYEMEDdUDdJW`s@PT@@@@@","coordinates":"!BRGuH`oz?ROtw_Wy?bHK~_s^}rOuH`gz@rOuH`daBrOt"},"jcampURL":"./jcamp/159683.jdx","meta":{"mw":246.69234,"mf":"C14H11O2Cl","em":246.044757,"unsaturation":9}},{"smiles":"C(OC1(=CC=CC=C1))C2(=C(C=O)C=CC=C2)","solvent":"CDCl3","nucleus":"1H","names":["2-(phenoxymethyl)benzaldehyde","2-(Phenoxymethyl)-benzaldehyd"],"ocl":{"idCode":"f`q@`@@RrIQQIEQI\\D{s@PT@@@@@","coordinates":"!Br@NAo|`Cm{tA_paB`W~wO\\`CbDJ~`B`CbDJHpl`C"},"jcampURL":"./jcamp/159689.jdx","meta":{"mw":212.24728,"mf":"C14H12O2","em":212.08373,"unsaturation":9,"rn":"168551-49-3","mfcd":"MFCD08690310","bpLow":"180","bpPressure":0.2}},{"smiles":"C(OC1(=CC=CC=C1))C2(=C(CBr)C=CC=C2)","solvent":"CDCl3","nucleus":"1H","names":["1-(bromomethyl)-2-(phenoxymethyl)benzene"],"ocl":{"idCode":"f`qAB@I@qLbTTRQTRWAN}PDE@@@@@","coordinates":"!Br@NAo|`Cm{tA_paB@W~wO\\`CbDJ~`B`CbDJHpl`C"},"jcampURL":"./jcamp/159695.jdx","meta":{"mw":277.16022,"mf":"C14H13OBr","em":276.014976,"unsaturation":8}},{"smiles":"C(OC1(=CC=CC=C1))C2(=C(CO)C=CC=C2)","solvent":"CDCl3","nucleus":"1H","names":["[2-(phenoxymethyl)phenyl]methanol","[2-(Phenoxymethyl)-phenyl]-methanol"],"ocl":{"idCode":"f`q@`@@^RfUYywbkNhH@BB@@@","coordinates":"!BRHKW?Gz@rOvwoTbBRDHw?Gy?rOtw__z@M{w~_s\\B"},"jcampURL":"./jcamp/159701.jdx","meta":{"mw":214.26316,"mf":"C14H14O2","em":214.09938,"unsaturation":8,"rn":"34904-98-8","mfcd":"MFCD08690312","mpLow":"50","mpHigh":"51"}},{"smiles":"C=1(C=CC(CO)=CC=1)(N2(CCCN(CC2)C))","solvent":"CDCl3","nucleus":"1H","names":["[4-(4-methylperhydro-1,4-diazepin-1-yl)phenyl]methanol"],"ocl":{"idCode":"f`qQ@@AV@dlkljkNV]P@UUTP@@","coordinates":"!BBCwHoHD@|CuH_Lb|BKwH_BbctTC`zbSdJaB@|XCN"},"jcampURL":"./jcamp/159707.jdx","meta":{"mw":220.3148,"mf":"C13H20N2O","em":220.157563,"unsaturation":5}},{"smiles":"[N+](C1(=CN=C(C=C1)OCCO))([O-])=O","solvent":"CDCl3","nucleus":"1H","names":["2-[(5-nitro-2-pyridyl)oxy]ethan-1-ol","2-[(5-Nitro-2-pyridyl)-oxy]-ethan-1-ol"],"ocl":{"idCode":"dkmBAHXDdxeNR[e]WaZ@Bj@@","coordinates":"!Bm?s~@C_}?g~w?K]}M?tw@g]}mpHw_[\\B"},"jcampURL":"./jcamp/159713.jdx","meta":{"mw":184.15052,"mf":"C7H8N2O4","em":184.048408,"unsaturation":5,"rn":"143071-39-0","mfcd":"MFCD00052642","mpLow":"111","mpHigh":"113"}},{"smiles":"N2(C(=CC(C1(=CC=CC=C1))=N2)N)(C3(=CC=CC=C3))","solvent":"CDCl3","nucleus":"1H","names":["1,3-diphenyl-1H-pyrazol-5-amine","1,3-Diphenyl-1H-pyrazol-5-amin"],"ocl":{"idCode":"fdep@@@PdeLsK[kdYXOhsUA@@@`@@","coordinates":"!BYyOeXOy?YzplFG?~bGvw_Q}es]B@l_y??g|lFBrXm?v@LP"},"jcampURL":"./jcamp/159719.jdx","meta":{"mw":235.28922,"mf":"C15H13N3","em":235.110947,"unsaturation":11,"rn":"5356-71-8","mfcd":"MFCD00084878","mpLow":"129","mpHigh":"130"}},{"smiles":"C1(N(CCN(C1)C)C)(C(=O)OCC)","solvent":"CDCl3","nucleus":"1H","names":["ethyl","1,4-dimethylpiperazine-2-carboxylate"],"ocl":{"idCode":"dkmD@JTDRYYY}]Zjjj`@","coordinates":"!B?g|w?Tc}mpIH@oy?mwvH_PD@ROw~_pF?"},"jcampURL":"./jcamp/159725.jdx","meta":{"mw":186.25392,"mf":"C9H18N2O2","em":186.136828,"unsaturation":2}},{"smiles":"N#CCCNCC1(CCCO1)","solvent":"CDCl3","nucleus":"1H","names":["3-[(tetrahydrofuran-2-ylmethyl)amino]propanenitrile","3-[(Tetrahydrofuran-2-ylmethyl)-amino]-propannitril"],"ocl":{"idCode":"dmuH@FTDigu\\jjjk`@","coordinates":"!BExrhKJh`wvUep@_d_~U{YG|UOzT"},"jcampURL":"./jcamp/159731.jdx","meta":{"mw":154.21216,"mf":"C8H14N2O","em":154.110613,"unsaturation":3,"rn":"90322-18-2","mfcd":"MFCD00121811","bpLow":"145","bpHigh":147,"bpPressure":15}},{"smiles":"C=1(C=C(C=CC=1)Br)(O[Si](C(C)C)(C(C)C)C(C)C)","solvent":"CDCl3","nucleus":"1H","names":["(3-bromophenoxy)triisopropylsilane","(3-Bromphenoxy)-triisopropylsilan"],"ocl":{"idCode":"fdiAA@F@qANBSJwtsMSd@QUUU@@@","coordinates":"!B]GUtboy{]GUt][PJ?kmt][RucDK~nwPJ_OtY@IafBwTJBp"},"jcampURL":"./jcamp/159737.jdx","meta":{"mw":329.3525,"mf":"C15H25OBrSi","em":328.085803,"unsaturation":null,"rn":"571202-87-4","mfcd":"MFCD08690328"}},{"smiles":"C=1(C(C(OC)=O)=CN=C(N=1)SC)","solvent":"CDCl3","nucleus":"1H","names":["methyl","2-(methylthio)pyrimidine-5-carboxylate","methyl 2-(methylthio)pyrimidine-5-carboxylate","2-(Methylthio)-pyrimidin-5-carbonsäuremethylester"],"ocl":{"idCode":"dcMD`LJU@HRfuvvz`@f`@@","coordinates":"!BmxIH_@D@M?vw`k\\BupLw@`D@Mwvw@`"},"jcampURL":"./jcamp/159743.jdx","meta":{"mw":184.21852,"mf":"C7H8N2O2S","em":184.030648,"unsaturation":null,"rn":"38275-41-1","mfcd":"MFCD00194932","mpLow":"96","mpHigh":"97"}},{"smiles":"C=12(C(=CC=C(C=1)C)N=CC=N2)","solvent":"CDCl3","nucleus":"1H","names":["6-methylquinoxaline"],"ocl":{"idCode":"dmM@@@[IEDhbjXY@@@`@@","coordinates":"!BbGvw?Wy?b@K~_{_}bGvH_X`Bb@H"},"jcampURL":"./jcamp/159749.jdx","meta":{"mw":144.17652,"mf":"C9H8N2","em":144.068748,"unsaturation":7}},{"smiles":"N(C1(=CC=C(C=C1)I))N","solvent":"CDCl3","nucleus":"1H","names":["1-(4-iodophenyl)hydrazine","1-(4-Iodphenyl)-hydrazin"],"ocl":{"idCode":"die@`NDJqIe]ih@J@@","coordinates":"!BJCu~_taBrGuH_X`BRKwHP`"},"jcampURL":"./jcamp/159755.jdx","meta":{"mw":234.03558,"mf":"C6H7N2I","em":233.965396,"unsaturation":4,"rn":"13116-27-3","mfcd":"MFCD00052688","mpLow":"101","mpHigh":"102"}},{"smiles":"N1(=C(C=C(C=C1Cl)N)Cl)","solvent":"DMSO","nucleus":"1H","names":["2,6-dichloropyridin-4-amine","2,6-Dichlorpyridin-4-amin"],"ocl":{"idCode":"die@PDDHahaIeYkh@b@@","coordinates":"!Bb@IH__x@b@IH@ha}?`C~@@"},"jcampURL":"./jcamp/159761.jdx","meta":{"mw":163.00676,"mf":"C5H4N2Cl2","em":161.975152,"unsaturation":4,"rn":"2587-02-2","mfcd":"MFCD00052832","mpLow":"167","mpHigh":"170"}},{"smiles":"C(C(=O)OCC)(=O)CBr","solvent":"CDCl3","nucleus":"13C","names":["ethyl","3-bromo-2-oxopropanoate"],"ocl":{"idCode":"diDL`Li`qDenvfZ`@","coordinates":"!B]tKW`sy?]tIA`E^C}tKW`p"},"jcampURL":"./jcamp/159767.jdx","meta":{"mw":195.01158,"mf":"C5H7O3Br","em":193.957856,"unsaturation":2}},{"smiles":"C1(C(=O)OCC)(CC1)(C)","solvent":"CDCl3","nucleus":"1H","names":["ethyl","1-methylcyclopropane-1-carboxylate","ethyl 1-methylcyclopropane-1-carboxylate","1-Methylcyclopropan-1-carbonsäureethylester"],"ocl":{"idCode":"didD@@QIeiifjj`@","coordinates":"!Be}uWPhE_EsuBU{uW@OqWP`"},"jcampURL":"./jcamp/159773.jdx","meta":{"mw":128.17028,"mf":"C7H12O2","em":128.08373,"unsaturation":2,"rn":"71441-76-4","mfcd":"MFCD00001284","bpLow":"76\r\n30","bpHigh":77,"bpPressure":68}},{"smiles":"S(C=1(C=CC(=CC=1)C))(C[N+]#[C-])(=O)=O","solvent":"CDCl3","nucleus":"1H","names":["tosylmethyl","isocyanide"],"ocl":{"idCode":"dknDaNa@BNe^rRPqIIF]V``r@@","coordinates":"!BFrPdIHc}m?vH?Oy?m?rH?Xc}m?w~_xc}"},"jcampURL":"./jcamp/159779.jdx","meta":{"mw":195.24146,"mf":"C9H9NO2S","em":195.035399,"unsaturation":null}},{"smiles":"C2(CC=1(C=CC=CC=1))(COC(N2)=O)","solvent":"CDCl3","nucleus":"1H","names":["(S)-4-BENZYL-2-OXAZOLIDINONE"],"ocl":{"idCode":"dk^D@LADfWVUJmMjj@BHi@@","coordinates":"!B_qECUxmxwpZo}U_\\}}twwLF?}}wwW\\F?"},"jcampURL":"./jcamp/159787.jdx","meta":{"mw":177.20234,"mf":"C10H11NO2","em":177.078979,"unsaturation":6}},{"smiles":"S1(C(C(=O)O)=CC=2(C=CSC1=2))","solvent":"DMSO","nucleus":"1H","names":["thieno[2,3-b]thiophene-2-carboxylic","acid"],"ocl":{"idCode":"dmLDPIT@c@aJYeXfxZfZZP@","coordinates":"!BFJqgk@C~YV@_Y^i`Ff@XKIg_^uP"},"jcampURL":"./jcamp/159793.jdx","meta":{"mw":184.23876,"mf":"C7H4O2S2","em":183.96527,"unsaturation":null}},{"smiles":"O1(N=C(CCl)N=C1C2(=CC=CC=C2))","solvent":"CDCl3","nucleus":"1H","names":["3-(chloromethyl)-5-phenyl-1,2,4-oxadiazole","3-(Chlormethyl)-5-phenyl-1,2,4-oxadiazol"],"ocl":{"idCode":"dk]H`LJ`bDeevUimNff@B@@","coordinates":"!B`DxlY~T_@OxXd~h_XFVDUF[_XFW`yZ[_"},"jcampURL":"./jcamp/159799.jdx","meta":{"mw":194.62058,"mf":"C9H7N2OCl","em":194.02469,"unsaturation":7,"rn":"1201-68-9","mfcd":"MFCD00084968","mpLow":"64"}},{"smiles":"C=1(C(=CC=C(C=1)CN)F)(Cl)","solvent":"CDCl3","nucleus":"1H","names":["3-chloro-4-fluorobenzylamine"],"ocl":{"idCode":"deV@PIBHJPRYg]n``J@@","coordinates":"!B]xM~_t}|\\GuwPs\\C}tKOPg\\C"},"jcampURL":"./jcamp/159805.jdx","meta":{"mw":159.59058,"mf":"C7H7NClF","em":159.025104,"unsaturation":4}},{"smiles":"N=1(C(=NC(=NC=1S)N)S)","solvent":"DMSO","nucleus":"1H","names":["6-amino-1,3,5-triazine-2,4-dithiol"],"ocl":{"idCode":"did`PDsa@HXHRYVZz@H`@@","coordinates":"!BmpK~@M]}upJw@hD@mwvw_P"},"jcampURL":"./jcamp/159811.jdx","meta":{"mw":160.22476,"mf":"C3H4N4S2","em":159.987736,"unsaturation":null}},{"smiles":"C1(=C(C(N)=CC(=C1Cl)C)N)","solvent":"DMSO","nucleus":"1H","names":["4-chloro-5-methylbenzene-1,2-diamine","4-Chlor-5-methylbenzol-1,2-diamin"],"ocl":{"idCode":"deU@`AdHaIfWVz@`h@@","coordinates":"!Bm?w~_{_|m?vH?S_}M?rw@k]}"},"jcampURL":"./jcamp/159817.jdx","meta":{"mw":156.61546,"mf":"C7H9N2Cl","em":156.045425,"unsaturation":4,"rn":"63155-04-4","mfcd":"MFCD00221471","mpLow":"137","mpHigh":"140"}},{"smiles":"C=1(C)(C2(=C(C=CC=1)C=CN2))","solvent":"DMSO","nucleus":"1H","names":["7-methyl-1H-indole"],"ocl":{"idCode":"dev@@@RfV\\jFZAHH@@","coordinates":"!BrBsgC@CYiT@jpFQDfc}dAJU@"},"jcampURL":"./jcamp/159823.jdx","meta":{"mw":131.17746,"mf":"C9H9N","em":131.073499,"unsaturation":6}},{"smiles":"C1(=C(C=2(C=CC=C(C=2(N=C1))F))O)(C(=O)OCC)","solvent":"DMSO","nucleus":"1H","names":["ethyl","8-fluoro-4-hydroxy-3-quinolinecarboxylate","ethyl 8-fluoro-4-hydroxy-3-quinolinecarboxylate","8-Fluor-4-oxo-1,4-dihydrochinolin-3-carbonsäureethylester"],"ocl":{"idCode":"fhiab@BZlxD`dsJvZrPeP@@EMP@@@","coordinates":"!B?`@wPdaBMsw~POy@UtHw@d`B?dC~`C\\B?h@wOS]BMst"},"jcampURL":"./jcamp/159830.jdx","meta":{"mw":235.2134,"mf":"C12H10NO3F","em":235.064472,"unsaturation":8,"rn":"71083-06-2","mfcd":"MFCD00052242","mpLow":"216","mpHigh":"221"}},{"smiles":"N1(=C(C(=O)O)C=CC(=N1)O)","solvent":"DMSO","nucleus":"1H","names":["6-hydroxy-3-pyridazinecarboxylic","acid","monohydrate","6-hydroxy-3-pyridazinecarboxylic acid monohydrate","6-Oxo-1,6-dihydropyridazin-3-carbonsäure Monohydrat"],"ocl":{"idCode":"deUL@BXDeInU~Eh@H@@","coordinates":"!Bwg~w@pc}og~H?Ha}rCvH_@b}"},"jcampURL":"./jcamp/159836.jdx","meta":{"mw":140.09776,"mf":"C5H4N2O3","em":140.022193,"unsaturation":5,"rn":"37972-69-3","mfcd":"MFCD09258787","mpLow":"246","mpHigh":"247"}},{"smiles":"N1(C(=C(C#N)C=N1)N)(C=2(C=CC(=CC=2)Cl))","solvent":"DMSO","nucleus":"1H","names":["5-amino-1-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile","5-Amino-1-(4-chlorphenyl)-1H-pyrazol-4-carbonitril"],"ocl":{"idCode":"foAHB@NBtxDQdTRVTRaUFJM@ATsY@@@","coordinates":"!B_`@w@dbB?`A~@HbB_dBH@c_|_h@w__z@uwpw?@"},"jcampURL":"./jcamp/159842.jdx","meta":{"mw":218.64658,"mf":"C10H7N4Cl","em":218.035923,"unsaturation":9,"rn":"51516-67-7","mfcd":"MFCD00052031","mpLow":"170","mpHigh":"171"}},{"smiles":"C=2(OC=1(C(=CC(=CC=1)F)F))(N=CC=CC=2N)","solvent":"CDCl3","nucleus":"1H","names":["2-(2,4-difluorophenoxy)pyridin-3-amine"],"ocl":{"idCode":"f`qQA@EVHBPeHYEEDdeBhfB]zBBHB@@@@","coordinates":"!B`XCH_C]BbMvApBD`rOqw`g^bbMvA@Lc|mtKH_HD@"},"jcampURL":"./jcamp/159848.jdx","meta":{"mw":222.19352,"mf":"C11H8N2OF2","em":222.060469,"unsaturation":8}},{"smiles":"C=2(N=C(C1(=CC=CC=C1))NC(C=2C(=O)OC)=O)(SC)","solvent":"DMSO","nucleus":"1H","names":["methyl","4-(methylthio)-6-oxo-2-phenyl-1,6-dihydropyrimidine-5-carboxylate"],"ocl":{"idCode":"fleQb@LBUhp@cIELhheMBefBbfiZiXHB@@@","coordinates":"!Br@Jw@da}?dCH@d`BupJ~PDa}?dC~PK]}r@K~_u\\BROwH__x?"},"jcampURL":"./jcamp/159854.jdx","meta":{"mw":276.31528,"mf":"C13H12N2O3S","em":276.056863,"unsaturation":null}},{"smiles":"C2(C1(=CC=C(C=C1)Cl))(CCNCC2)(O)","solvent":"CDCl3","nucleus":"1H","names":["4-(4-chlorophenyl)piperidin-4-ol","4-(4-Chlorphenyl)-4-hydroxypiperidin","4-(4-Chlorophenyl)piperidin-4-ol","4-(4-Chlorphenyl)-4-piperidinol"],"ocl":{"idCode":"dg~H`KDHaIe]kVfNx@Jjh`@","coordinates":"!B?j_dSQmM?j_~iqmM?f\\@[NQMFtw~Y?ygFtt"},"jcampURL":"./jcamp/159860.jdx","meta":{"mw":211.69116,"mf":"C11H14NOCl","em":211.076391,"unsaturation":5,"rn":"39512-49-7","mfcd":"MFCD00006001","mpLow":"139","mpHigh":"141"}},{"smiles":"C=12(C=C(C(=O)C)C=CC=1OCCO2)","solvent":"CDCl3","nucleus":"1H","names":["1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one"],"ocl":{"idCode":"dk\\L@@GTf[Vuz]Mh@bh`@","coordinates":"!B?g~H_S]}R@K~_xa}RGvH@oy?RGvH__y?"},"jcampURL":"./jcamp/159867.jdx","meta":{"mw":178.1864,"mf":"C10H10O3","em":178.062995,"unsaturation":6}},{"smiles":"C1(C=C(O)C=2(C(N1C)=CC=CC=2))(=O)","solvent":"DMSO","nucleus":"1H","names":["4-hydroxy-1-methyl-1,2-dihydroquinolin-2-one"],"ocl":{"idCode":"dk^D@DBTfY[W[mMjdHB@@","coordinates":"!Bb@JH__x@R@K~_xc|?`AH__x@ROrH@hc}"},"jcampURL":"./jcamp/159873.jdx","meta":{"mw":175.18646,"mf":"C10H9NO2","em":175.063329,"unsaturation":7}},{"smiles":"C=1(C(OC)=CC=CC=1)(C2(CCNCC2))","solvent":"CDCl3","nucleus":"1H","names":["4-(2-methoxyphenyl)piperidine","4-(2-Methoxyphenyl)-piperidin"],"ocl":{"idCode":"dg~H@KCIEMDeBepg]@PUTP@@","coordinates":"!BmpIH`c^}?hAw?@E?]?s~`Hc}mww~_pE?mwt"},"jcampURL":"./jcamp/159879.jdx","meta":{"mw":191.27298,"mf":"C12H17NO","em":191.131014,"unsaturation":5,"rn":"58333-75-8","mfcd":"MFCD00277219","mpLow":"54","mpHigh":"55"}},{"smiles":"C=1(C2(=C(C=CC=1)CCO2))(C=O)","solvent":"CDCl3","nucleus":"1H","names":["2,3-dihydro-1-benzofuran-7-carbaldehyde","2,3-Dihydro-1-benzofuran-7-carboxaldehyd"],"ocl":{"idCode":"dmLD@@iIYe[iEVBBH`@","coordinates":"!BbOw~_~`}euvpv`Go?a~\\Aq\\}lJT"},"jcampURL":"./jcamp/159885.jdx","meta":{"mw":148.16052,"mf":"C9H8O2","em":148.05243,"unsaturation":6,"rn":"196799-45-8","mfcd":"MFCD06200853","mpLow":"54","mpHigh":"55"}},{"smiles":"C=1(C2(=C(C=CC=1)OCO2))(C=O)","solvent":"CDCl3","nucleus":"1H","names":["1,3-benzodioxole-4-carbaldehyde"],"ocl":{"idCode":"dmLL@@jTefUnTYXHJB@@","coordinates":"!BRGw~orc}m{tPFgx??g~lIqBeu{t"},"jcampURL":"./jcamp/159891.jdx","meta":{"mw":150.13264,"mf":"C8H6O3","em":150.031695,"unsaturation":6}},{"smiles":"O1(C(=CC=C1)Br)","solvent":"CDCl3","nucleus":"1H","names":["2-bromofuran","2-Bromfuran"],"ocl":{"idCode":"gFqHDLQIeMii@@","coordinates":"!BXAhXd~i`FJp@?`"},"jcampURL":"./jcamp/159897.jdx","meta":{"mw":146.97082,"mf":"C4H3OBr","em":145.936726,"unsaturation":3,"rn":"584-12-3","mfcd":"MFCD00216609","bpLow":"52","bpHigh":54,"bpPressure":180}},{"smiles":"Cl.S1(C=C(N=C1C)C(Cl)=O)","solvent":"DMSO","nucleus":"1H","names":["2-methyl-1,3-thiazole-4-carbonyl","chloride","hydrochloride"],"ocl":{"idCode":"defHpBPHc`bXaInUFzZVh@@","coordinates":"!B`D{RtBqg@O{eG~h_FIM`Y]yI"},"jcampURL":"./jcamp/159903.jdx","meta":{"mw":198.0727,"mf":"C5H5NOCl2S","em":196.946888,"unsaturation":null}},{"smiles":"C=1(C=CC=2(OC(=CC=2(C=1))C(=O)CBr))","solvent":"CDCl3","nucleus":"1H","names":["1-(1-benzofuran-2-yl)-2-bromoethan-1-one"],"ocl":{"idCode":"dk\\D`LhLQI[eU^GSiih@@@@","coordinates":"!BxAjDJue_xAhXT~i`FJp@?bAYUDQTaBAY"},"jcampURL":"./jcamp/159909.jdx","meta":{"mw":239.06758,"mf":"C10H7O2Br","em":237.962941,"unsaturation":7}},{"smiles":"N1(C(C(=O)O)=NC=2(C=CC=CC1=2))","solvent":"TFA","nucleus":"1H","names":["1H-benzimidazole-2-carboxylic","acid","hydrate","1H-benzimidazole-2-carboxylic acid hydrate","1H-Benzimidazol-2-carbonsäure Hydrat"],"ocl":{"idCode":"dcmD@BhDR[eUVy]ZZ`@@@","coordinates":"!BidA{UFCjzfChTp@AFBqTALBYPIeTa@"},"jcampURL":"./jcamp/159915.jdx","meta":{"mw":162.14764,"mf":"C8H6N2O2","em":162.042928,"unsaturation":7,"rn":"849776-47-2","mfcd":"MFCD07368500","mpLow":"154"}},{"smiles":"Cl.C=1(C=2(C(C(=CC=1)CN)=NSN=2))","solvent":"DMSO","nucleus":"1H","names":["2,1,3-benzothiadiazol-4-ylmethylamine","Hydrochloride"],"ocl":{"idCode":"dcO@PDsPbHBDFUV\\jEZVfZ`@","coordinates":"!B@fgSfAMg{qT_fk\\BM?tw@pD@]xJw``"},"jcampURL":"./jcamp/159921.jdx","meta":{"mw":201.68052,"mf":"C7H8N3ClS","em":201.012744,"unsaturation":null}},{"smiles":"N1(CC(CO)OCC1)(CC2(=CC=CC=C2))","solvent":"CDCl3","nucleus":"1H","names":["(4-benzyl-1,4-oxazinan-2-yl)methanol","(4-Benzyl-1,4-oxazinan-2-yl)-methanol"],"ocl":{"idCode":"foA``@F@xeLk{JtYYuUUP@P@@","coordinates":"!BM?uHOWx?mpI~ot`}@XB~_?@}_c}H?Hb}RCuH?@"},"jcampURL":"./jcamp/159926.jdx","meta":{"mw":207.27198,"mf":"C12H17NO2","em":207.125929,"unsaturation":5,"rn":"40987-24-4","mfcd":"MFCD02682009"}},{"smiles":"C=2(C=C(CO)C=CC=2(N1(N=CC=C1)))","solvent":"CDCl3","nucleus":"1H","names":["[4-(1H-pyrazol-1-yl)phenyl]methanol","[4-(1H-Pyrazol-1-yl)-phenyl]-methanol"],"ocl":{"idCode":"dk]H@AdDee]e[mN`@jT`@","coordinates":"!BRGuH@ox@RGvH@d`BRGuH@cAMchCTaBBf"},"jcampURL":"./jcamp/159932.jdx","meta":{"mw":174.2024,"mf":"C10H10N2O","em":174.079313,"unsaturation":7,"rn":"143426-49-7","mfcd":"MFCD02682057","mpLow":"76","mpHigh":"80"}},{"smiles":"C=2(C=C(CO)C=CC=2(N1(N=CN=C1)))","solvent":"CDCl3","nucleus":"1H","names":["[4-(1H-1,2,4-triazol-1-yl)phenyl]methanol"],"ocl":{"idCode":"dk_H@AdpRVUvUntz@BiR@@","coordinates":"!BRGuH@ox@RGvH@d`BRGuH@cAMchCTaBBf"},"jcampURL":"./jcamp/159938.jdx","meta":{"mw":175.19046,"mf":"C9H9N3O","em":175.074562,"unsaturation":7}},{"smiles":"S(C1(=CN=C(C=C1)OC2(=CC=CC=C2)))(=O)(=O)Cl","solvent":"CDCl3","nucleus":"1H","names":["6-phenoxy-3-pyridinesulfonyl","chloride"],"ocl":{"idCode":"fhiaa@NHphDQ@HrJPqIYJIHToAe`@h@@@@","coordinates":"!Bb@JGzGcDrGw~Ox`BRGuH_R`BbOwH@da}?`CH@d`B?`@"},"jcampURL":"./jcamp/159944.jdx","meta":{"mw":269.70752,"mf":"C11H8NO3ClS","em":268.991341,"unsaturation":null}},{"smiles":"O1(C(=C(C(C)=N1)CBr)C2(=CC=CC=C2))","solvent":"CDCl3","nucleus":"1H","names":["4-(bromomethyl)-3-methyl-5-phenylisoxazole","4-(Brommethyl)-3-methyl-5-phenylisoxazol"],"ocl":{"idCode":"dg~H`NhLSHeEEMBeWG]MS@A@@@","coordinates":"!B`DxlY~T_@OxXdq}eza|lFIg_nuP_YQ}e^uP"},"jcampURL":"./jcamp/159950.jdx","meta":{"mw":252.1104,"mf":"C11H10NOBr","em":250.994575,"unsaturation":7,"rn":"113841-59-1","mfcd":"MFCD03086124","mpLow":"72"}},{"smiles":"C=2(C=C(C1(=NC=C(C=C1)C=O))C=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["6-phenylnicotinaldehyde","6-Phenylnicotinaldehyd"],"ocl":{"idCode":"dg~H@JAIYWYUnNv@B@@@@","coordinates":"!BRHIH?PF?bHIH_\\c}R@IH_TbB@W?H_Ta}?k|"},"jcampURL":"./jcamp/159956.jdx","meta":{"mw":183.20946,"mf":"C12H9NO","em":183.068414,"unsaturation":9,"rn":"63056-20-2","mfcd":"MFCD03086130","mpLow":"57","mpHigh":"59"}},{"smiles":"C=1(C=C(C=CC=1)C2(=NC=C(C=C2)CNC))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl(6-phenylpyrid-3-yl)methylamine","N-Methyl-(6-phenylpyrid-3-yl)-methylamin"],"ocl":{"idCode":"foAP@@@FRfVU]zBuXH@HH`@@","coordinates":"!BR@KW@da}odC~PDbB@W|w?M_|rGuH_S^}?k?W?@"},"jcampURL":"./jcamp/159962.jdx","meta":{"mw":198.26816,"mf":"C13H14N2","em":198.115698,"unsaturation":8,"rn":"879896-40-9","mfcd":"MFCD09064942","mpLow":"39","mpHigh":"41.5"}},{"smiles":"S1(C=C(C=C1(C(=O)O))Br)","solvent":"DMSO","nucleus":"1H","names":["4-bromo-2-thiophenecarboxylic","acid","4-bromo-2-thiophenecarboxylic acid","4-Brom-2-thiophencarbonsäure"],"ocl":{"idCode":"didDPNDLP`aIevJiif`@","coordinates":"!BTv_jGw?~YyOeGq}ef]}{U@"},"jcampURL":"./jcamp/159968.jdx","meta":{"mw":207.04682,"mf":"C5H3O2BrS","em":205.903711,"unsaturation":null,"rn":"16694-18-1","mfcd":"MFCD03422294","mpLow":"121"}},{"smiles":"C=1(C2(=C(C(Br)=CC=1)SC=C2))","solvent":"CDCl3","nucleus":"1H","names":["7-bromobenzo[b]thiophene","7-Brombenzo[b]thiophen"],"ocl":{"idCode":"det@P@qBBDfYVX^fBBHP@","coordinates":"!B`PChpi\\bLDTAxOy`gK`Wpk@Z"},"jcampURL":"./jcamp/159974.jdx","meta":{"mw":213.0977,"mf":"C8H5BrS","em":211.929531,"unsaturation":null,"rn":"1423-61-6","mfcd":"MFCD06657729"}},{"smiles":"C2(=CC=C(C=1(ON=C(C=1)CN))C=C2)","solvent":"CDCl3","nucleus":"1H","names":["(5-phenylisoxazol-3-yl)methylamine"],"ocl":{"idCode":"dk]H@HdDiY[WrmNfXHB@@","coordinates":"!Bi|pX{Jk`xIWEXNOhyc}xuG~QXIW`e_cT"},"jcampURL":"./jcamp/159980.jdx","meta":{"mw":174.2024,"mf":"C10H10N2O","em":174.079313,"unsaturation":7}},{"smiles":"S2(C=CN1(C=C(N=C12)CO))","solvent":"DMSO","nucleus":"1H","names":["imidazo[2,1-b]thiazol-6-ylmethanol"],"ocl":{"idCode":"deuH`LJPBDie_JfzfZjP@","coordinates":"!B_tFZhB\\se^@W[A]l_xGoUP\\t"},"jcampURL":"./jcamp/159985.jdx","meta":{"mw":154.19264,"mf":"C6H6N2OS","em":154.020083,"unsaturation":null}},{"smiles":"C2(=CC(N1(N=CC=C1))=CC=C2)(CN)","solvent":"CDCl3","nucleus":"1H","names":["[3-(1H-pyrazol-1-yl)phenyl]methylamine"],"ocl":{"idCode":"dk_@@@`|dTRaRaJiVZ`@i@@","coordinates":"!BL[?@Ic_}TDw|M{^B_g|w@{_}_k~w`c_}"},"jcampURL":"./jcamp/159991.jdx","meta":{"mw":173.21834,"mf":"C10H11N3","em":173.095297,"unsaturation":7}},{"smiles":"C=1(C=C(C=CC=1C#N)N2(CCCCC2))","solvent":"CDCl3","nucleus":"1H","names":["4-piperidin-1-ylbenzonitrile","4-Piperidin-1-ylbenzonitril"],"ocl":{"idCode":"dg}@@@EIYWYUnN~@Bjh`@","coordinates":"!BR@IH@ox@bGvH@h`BbGwH@ha}@PAH?H`B?`@"},"jcampURL":"./jcamp/159996.jdx","meta":{"mw":186.25716,"mf":"C12H14N2","em":186.115698,"unsaturation":7,"rn":"1204-85-9","mfcd":"MFCD02575368","mpLow":"51","mpHigh":"53"}},{"smiles":"C1(=NC=CS1)(C=2(C=C(C(=O)O)C=CC=2))","solvent":"DMSO","nucleus":"1H","names":["3-(1,3-thiazol-2-yl)benzoic","acid","3-(1,3-thiazol-2-yl)benzoic acid","3-(1,3-Thiazol-2-yl)-benzoesäure"],"ocl":{"idCode":"dg~D`LNpBDigm[lj]id@ah@@","coordinates":"!Bsk?_Id}MROu}M?y?b@JH_Tc}?k}H@k]}RGt"},"jcampURL":"./jcamp/160002.jdx","meta":{"mw":205.23658,"mf":"C10H7NO2S","em":205.019749,"unsaturation":null,"rn":"847956-27-8","mfcd":"MFCD06797800","mpLow":"160.5","mpHigh":"161.5"}},{"smiles":"C=1(C=C(C=C(C=1)C(OCC)=O)C=2(SC=CN=2))","solvent":"CDCl3","nucleus":"1H","names":["ethyl","3-(1,3-thiazol-2-yl)benzoate","ethyl 3-(1,3-thiazol-2-yl)benzoate","3-(1,3-Thiazol-2-yl)-benzoesäureethylester"],"ocl":{"idCode":"f`q`b@LFl@HrQQZYJZEXiKUL`DMT@@@","coordinates":"!BS}IT~Lz@]?w}RK\\B_g~w?S_}mpI~_pD@m?tw@c_}"},"jcampURL":"./jcamp/160008.jdx","meta":{"mw":233.29034,"mf":"C12H11NO2S","em":233.051049,"unsaturation":null,"rn":"886851-29-2","mfcd":"MFCD09064945","mpLow":"49","mpHigh":"52"}},{"smiles":"C=1(C=CC(=CC=1)C=O)(C=2(C=NC=CC=2))","solvent":"CDCl3","nucleus":"1H","names":["4-pyrid-3-ylbenzaldehyde","4-Pyrid-3-ylbenzaldehyd"],"ocl":{"idCode":"dg~H@MAIYWYUnNv@B@@@@","coordinates":"!BR@LHPcx@b@LH``bBr@NHPkx@R@Op`oBBR@L"},"jcampURL":"./jcamp/160014.jdx","meta":{"mw":183.20946,"mf":"C12H9NO","em":183.068414,"unsaturation":9,"rn":"127406-55-7","mfcd":"MFCD01631910","mpLow":"54","mpHigh":"55"}},{"smiles":"C2(=C(C=CC(C=1(SC=CN=1))=C2)CCl)","solvent":"CDCl3","nucleus":"1H","names":["2-[4-(chloromethyl)phenyl]-1,3-thiazole","2-[4-(Chlormethyl)-phenyl]-1,3-thiazol"],"ocl":{"idCode":"dk^@PEBHdHRVUvUntz@Bfa@@","coordinates":"!B_C\\@ohHH_C^@o`B~_C\\@olpg{Nc`Zf@e"},"jcampURL":"./jcamp/160020.jdx","meta":{"mw":209.69952,"mf":"C10H8NClS","em":209.006596,"unsaturation":null,"rn":"906352-61-2","mfcd":"MFCD09064951","mpLow":"67","mpHigh":"69"}},{"smiles":"[Li+].C1(=CC=CC(=C1C(=O)[O-])CN2(CCN(CC2)C))","solvent":"D2O","nucleus":"1H","names":["lithium","2-[(4-methylpiperazin-1-yl)methyl]benzoate","lithium 2-[(4-methylpiperazin-1-yl)methyl]benzoate","Lithium-2-[(4-methylpiperazin-1-yl)-methyl]-benzoat"],"ocl":{"idCode":"fdiPbBE^@bN@chsdTtTRQbRpEIwf`HJjh`@@","coordinates":"!BMwtw@oz?RGtw__y?R@K~o{]}RGw~otc|RGvH_T`BRGvu?`"},"jcampURL":"./jcamp/160026.jdx","meta":{"mw":240.23098,"mf":"C13H17N2O2Li","em":240.145006,"unsaturation":null,"rn":"915707-44-7","mfcd":"MFCD09064954","mpLow":"337","mpHigh":"348.5"}},{"smiles":"C1(OCCC(C1)OC2(=CC=CC=C2CO))","solvent":"CDCl3","nucleus":"1H","names":["[2-(tetrahydropyran-4-yloxy)phenyl]methanol","[2-(Tetrahydropyran-4-yloxy)-phenyl]-methanol"],"ocl":{"idCode":"foAA`@@L\\eJzsJdhZuUTAAP@@","coordinates":"!BMww~`C\\BM?s~`K\\BMwtw@gz?Mww~`C]}?g|w@`"},"jcampURL":"./jcamp/160032.jdx","meta":{"mw":208.25604,"mf":"C12H16O3","em":208.109945,"unsaturation":5,"rn":"478189-93-4","mfcd":"MFCD09064960"}},{"smiles":"C1(=CC(O)=CC=C1F)(Cl)","solvent":"CDCl3","nucleus":"1H","names":["3-chloro-4-fluorophenol"],"ocl":{"idCode":"didHPABHJPRYgVzB@`@@","coordinates":"!BR@K~@Ha}M?rH@d`BRGvH_P"},"jcampURL":"./jcamp/160060.jdx","meta":{"mw":146.54776,"mf":"C6H4OClF","em":145.99347,"unsaturation":4}},{"smiles":"C1(=CC(OC)=CC=C1N)(OC)","solvent":"CDCl3","nucleus":"1H","names":["2,4-dimethoxyaniline"],"ocl":{"idCode":"dmvD@JBTin]~F``J@@","coordinates":"!BBOrw?Ox@ROvw?Dc|bOrH?Tc}bOp"},"jcampURL":"./jcamp/160066.jdx","meta":{"mw":153.18034,"mf":"C8H11NO2","em":153.078979,"unsaturation":4}},{"smiles":"C(C=1(C=C(C(F)(F)F)C=C(C=1)O))(F)(F)F","solvent":"CDCl3","nucleus":"1H","names":["3,5-Di(trifluoromethyl)phenol"],"ocl":{"idCode":"do|HXIBPRPrPNPnP^PrJPqIQFPUj`BJh@@","coordinates":"!B[}WV_wcmetK~hA\\}EtJWPgz`esuWOWmmr[~ob`"},"jcampURL":"./jcamp/160072.jdx","meta":{"mw":230.10676,"mf":"C8H4OF6","em":230.016633,"unsaturation":4}},{"smiles":"C1(=CC=C(O)C=C1)(OC)","solvent":"CDCl3","nucleus":"1H","names":["p-Hydroxyanisole"],"ocl":{"idCode":"didD@@EJ[W[j@B@@","coordinates":"!B}|HhoLD@UpMwpg^bexLOp`"},"jcampURL":"./jcamp/160079.jdx","meta":{"mw":124.13852,"mf":"C7H8O2","em":124.05243,"unsaturation":4}},{"smiles":"C=1(C(Cl)=CC=CC=1CO)","solvent":"CDCl3","nucleus":"1H","names":["(3-chlorophenyl)methanol","3-Chlorbenzylalkohol"],"ocl":{"idCode":"didH`ABHrJIJFf`@h@@","coordinates":"!B]?wW?Oy?]?wW?_y?u?qwoP"},"jcampURL":"./jcamp/160089.jdx","meta":{"mw":142.58458,"mf":"C7H7OCl","em":142.018542,"unsaturation":4,"rn":"873-63-2","mfcd":"MFCD00004632","bpLow":"237\r\n112","bpPressure":760,"ndLow":1.554,"ndHigh":"1.556"}},{"smiles":"C(C=2(C=CC(SC1(=CC=C(C=C1)C))=CC=2))(=O)C3(=CC=CC=C3)","solvent":"CDCl3","nucleus":"1H","names":["{4-[(4-methylphenyl)thio]phenyl}(phenyl)methanone"],"ocl":{"idCode":"ffcAB@O@BLdTTRRVrTLRPmJLVm@@@EL@@@@@","coordinates":"!BRHHw_Gx@RGu~pC]}RHIH@c]|MpKH_[]}bDKW?Oz@rOw~ox`BbGwH_\\`B"},"jcampURL":"./jcamp/160095.jdx","meta":{"mw":304.41204,"mf":"C20H16OS","em":304.092185,"unsaturation":null}},{"smiles":"N1(C(=NC2(=C1C=CC=C2))O)","solvent":"DMSO","nucleus":"1H","names":["1H-Benzimidazol-2-ol"],"ocl":{"idCode":"deuH@DpDfUUJafZ`@@@","coordinates":"!BXNkjhAaS@OxXKIPDPIf@fYPD"},"jcampURL":"./jcamp/160101.jdx","meta":{"mw":134.13764,"mf":"C7H6N2O","em":134.048013,"unsaturation":6}},{"smiles":"N#CC=1(C=CC(=CC=1)F)","solvent":"CDCl3","nucleus":"1H","names":["4-fluorobenzonitrile"],"ocl":{"idCode":"dif@`ABPRYWZZ@Bp@@","coordinates":"!BMxHw__x@MpHw@ox@MxJw@`"},"jcampURL":"./jcamp/160109.jdx","meta":{"mw":121.11376,"mf":"C7H4NF","em":121.032777,"unsaturation":6}},{"smiles":"C=1(NC(=O)C)(C(=CC=C(C=1)C)O)","solvent":"DMSO","nucleus":"1H","names":["N1-(2-hydroxy-5-methylphenyl)acetamide"],"ocl":{"idCode":"dcND@DCdf^YvUZ``H@@","coordinates":"!B?g~Ho]]}ROs~@Ha}mpJH@l`BrGtH_P"},"jcampURL":"./jcamp/160115.jdx","meta":{"mw":165.19134,"mf":"C9H11NO2","em":165.078979,"unsaturation":5}},{"smiles":"S(C=1(C(C)=CC=CC=1))(=O)(=O)N","solvent":"DMSO","nucleus":"1H","names":["2-methylbenzene-1-sulfonamide"],"ocl":{"idCode":"dmvD`La@BLddlTReUhB@@@","coordinates":"!BisbHIK_}bOw~_t`BROvw?Xa}bOp"},"jcampURL":"./jcamp/160121.jdx","meta":{"mw":171.21946,"mf":"C7H9NO2S","em":171.035399,"unsaturation":null}},{"smiles":"C=1(C(=CC=C(C=1)Cl)NN)(C).Cl","solvent":"DMSO","nucleus":"1H","names":["1-(4-chloro-2-methylphenyl)hydrazine","hydrochloride","1-(4-chloro-2-methylphenyl)hydrazine hydrochloride","1-(4-Chlor-2-methylphenyl)hydrazin Hydrochlorid","4-Chlor-2-methylphenylhydrazin Hydrochlorid"],"ocl":{"idCode":"dmU@PAdHaXaIe[rf`@j@@","coordinates":"!Bm?rw?_x@M?rw?Ox@m?vw?K_}R}x"},"jcampURL":"./jcamp/160127.jdx","meta":{"mw":193.0764,"mf":"C7H10N2Cl2","em":192.022102,"unsaturation":3,"rn":"19690-59-6","mfcd":"MFCD00012944","mpLow":"206","mpHigh":"208"}},{"smiles":"N=1(C(=CNC=1)CCN).Cl.Cl","solvent":"DMSO","nucleus":"1H","names":["2-(1H-imidazol-4-yl)ethylamine","dihydrochloride"],"ocl":{"idCode":"deG@PDzPbHbDCf_kiZj@@","coordinates":"!B?fxZug?~?nO~xqNj_ZTSe^Nj"},"jcampURL":"./jcamp/160133.jdx","meta":{"mw":184.06934,"mf":"C5H11N3Cl2","em":183.033001,"unsaturation":1}},{"smiles":"C(=O)(CC=1(C=CC(=CC=1)O))N","solvent":"DMSO","nucleus":"1H","names":["2-(4-hydroxyphenyl)acetamide"],"ocl":{"idCode":"dmvD@DATfvUqej@B@@","coordinates":"!B?g|H_S_}]?s~@K_}m?rw?K_}m?p"},"jcampURL":"./jcamp/160139.jdx","meta":{"mw":151.16446,"mf":"C8H9NO2","em":151.063329,"unsaturation":5}},{"smiles":"C(C(CC(=O)C)=O)(F)(F)F","solvent":"CDCl3","nucleus":"1H","names":["1,1,1-Trifluoroacetylacetone","1,1,1-trifluoropentane-2,4-dione","1,1,1-Trifluorpentan-2,4-dion","1,1,1-Trifluor-2,4-pentandion"],"ocl":{"idCode":"dedDpJDIAICICHiCLiUML@@","coordinates":"!BA~K`RmY?UtK~HE\\}etK~HE\\}"},"jcampURL":"./jcamp/160146.jdx","meta":{"mw":154.0867,"mf":"C5H5O2F3","em":154.024164,"unsaturation":2,"rn":"367-57-7","mfcd":"MFCD00000427","bpLow":"105\r\n26","bpHigh":107,"bpPressure":760,"ndLow":1.387,"ndHigh":"1.39"}},{"smiles":"C(=O)(C1(CCNCC1))OCC","solvent":"CDCl3","nucleus":"1H","names":["ethyl","piperidine-4-carboxylate"],"ocl":{"idCode":"dmvD@EADfVUyUjjj`@","coordinates":"!Bm?vw?Oy?m?vH?[_}m?s~_?y?m?t"},"jcampURL":"./jcamp/160153.jdx","meta":{"mw":157.2121,"mf":"C8H15NO2","em":157.110279,"unsaturation":2}},{"smiles":"S1(C=CC(O)=C1(C(=O)OC))","solvent":"CDCl3","nucleus":"1H","names":["methyl","3-hydroxythiophene-2-carboxylate","methyl 3-hydroxythiophene-2-carboxylate","3-Hydroxythiophen-2-carbonsäuremethylester"],"ocl":{"idCode":"deTL`FxPBLdTRTnUSLu@@","coordinates":"!BE|qhsNk@W~WepMMhVW|GEE?e"},"jcampURL":"./jcamp/160160.jdx","meta":{"mw":158.17664,"mf":"C6H6O3S","em":158.003765,"unsaturation":null,"rn":"5118-06-9","mfcd":"MFCD00055642","mpLow":"43","bpLow":"110"}},{"smiles":"N=1(C(=CNC=1CCCC)CO)","solvent":"DMSO","nucleus":"1H","names":["(2-butyl-1H-imidazol-4-yl)methanol","(2-Butyl-1H-imidazol-4-yl)-methanol"],"ocl":{"idCode":"dmuH@LXDee]ZZiZj`@","coordinates":"!B_]i}qW?~?aO~Dwte_RU}Vote_Uh"},"jcampURL":"./jcamp/160166.jdx","meta":{"mw":154.21216,"mf":"C8H14N2O","em":154.110613,"unsaturation":3,"rn":"68283-19-2","mfcd":"MFCD00239516","mpLow":"94","mpHigh":"97"}},{"smiles":"C1(NC(OC(C)(C)C)=O)(C(=O)O)(CC1)","solvent":"DMSO","nucleus":"1H","names":["1-[(tert-butoxycarbonyl)amino]cyclopropanecarboxylic","acid","1-[(tert-butoxycarbonyl)amino]cyclopropanecarboxylic acid","1-[(tert.-Butoxycarbonyl)-amino]-cyclopropancarbonsäure"],"ocl":{"idCode":"dg^B@LACoHhdiEIXnmUUTt@@","coordinates":"!B?g|w_Xa}uxKH?K_}?`BwR`c}@ha}bOy?rOp"},"jcampURL":"./jcamp/160172.jdx","meta":{"mw":201.2211,"mf":"C9H15NO4","em":201.100109,"unsaturation":3,"rn":"88950-64-5","mfcd":"MFCD00083257","mpLow":"178"}},{"smiles":"O1(C=CC(C)=C1(C(=O)Cl))","solvent":"CDCl3","nucleus":"1H","names":["3-methyl-2-furoyl","chloride"],"ocl":{"idCode":"didD`DHHaInV[iijP@","coordinates":"!BABnYwv@ZFIOjXAbl@OySF@"},"jcampURL":"./jcamp/160178.jdx","meta":{"mw":144.5567,"mf":"C6H5O2Cl","em":143.997807,"unsaturation":4}},{"smiles":"S2(C(C=1(OC=NC=1))=CC=C2)","solvent":"CDCl3","nucleus":"1H","names":["5-(2-thienyl)-1,3-oxazole","5-(2-Thienyl)-1,3-oxazol"],"ocl":{"idCode":"devH`IX@cIEDhTUCMRsT`@","coordinates":"!BFJqgkFAeyVCjXA`lzn|XTpC~"},"jcampURL":"./jcamp/160184.jdx","meta":{"mw":151.1887,"mf":"C7H5NOS","em":151.009184,"unsaturation":null,"rn":"70380-70-0","mfcd":"MFCD00085172"}},{"smiles":"S1(C(=C(C=C1)Br)C(=O)OC)","solvent":"CDCl3","nucleus":"1H","names":["methyl","3-bromothiophene-2-carboxylate","methyl 3-bromothiophene-2-carboxylate","3-Bromthiophen-2-carbonsäuremethylester"],"ocl":{"idCode":"deTDPNDLP`cHhhmBSSTmP@@","coordinates":"!BKF_eGpC~FIL_Y^h_f]}{UA}e"},"jcampURL":"./jcamp/160190.jdx","meta":{"mw":221.0737,"mf":"C6H5O2BrS","em":219.919361,"unsaturation":null,"rn":"26137-08-6","mfcd":"MFCD00173839","mpLow":"50","mpHigh":"51"}},{"smiles":"C1(=C(C=C(OC)C=C1Cl)Cl)(NC(C)=O)","solvent":"DMSO","nucleus":"1H","names":["N-(2,6-dichloro-4-methoxyphenyl)acetamide","N-(2,6-Dichlor-4-methoxyphenyl)-acetamid"],"ocl":{"idCode":"dg^DPBWPbAbLbbbRbTKSAAQM@@@","coordinates":"!B?`Bw?Hc|m?w~@Ox@m?rw?Hc|bOs~@K_}bGt"},"jcampURL":"./jcamp/160196.jdx","meta":{"mw":234.08146,"mf":"C9H9NO2Cl2","em":233.001033,"unsaturation":5,"rn":"136099-55-3","mfcd":"MFCD02090177","mpLow":"185","mpHigh":"188"}},{"smiles":"C(C=2(C=CC(C=1(C(F)=CC=CC=1))=CC=2))(=O)O","solvent":"DMSO","nucleus":"1H","names":["2'-fluoro[1,1'-biphenyl]-4-carboxylic","acid","2'-fluoro[1,1'-biphenyl]-4-carboxylic acid","2'-Fluor[1,1'-biphenyl]-4-carbonsäure"],"ocl":{"idCode":"f`q@b@G^AHILrsolrVcPP@@S@@@","coordinates":"!BbOw~oxc|MwvH?Tc}mpK~_tc|Mwvw__y?mww~_s\\B"},"jcampURL":"./jcamp/160202.jdx","meta":{"mw":216.21046,"mf":"C13H9O2F","em":216.058658,"unsaturation":9,"rn":"365-12-8","mfcd":"MFCD00278732","mpLow":"234","mpHigh":"236"}},{"smiles":"N1(C(C)=C(C(O)=O)C=C1C)(CC2(=CC=CS2))","solvent":"DMSO","nucleus":"1H","names":["2,5-dimethyl-1-(2-thienylmethyl)-1H-pyrrole-3-carboxylic","acid","2,5-dimethyl-1-(2-thienylmethyl)-1H-pyrrole-3-carboxylic acid","2,5-Dimethyl-1-(2-thienylmethyl)-1H-pyrrol-3-carbonsäure"],"ocl":{"idCode":"f`q`b@FN|@HrQQ[QQQVXiKULuLtu@@@","coordinates":"!BlXC@f]CRm?s|bOx@YzpXkNi`GvWeXFAeTqcRtK|q"},"jcampURL":"./jcamp/160208.jdx","meta":{"mw":235.30622,"mf":"C12H13NO2S","em":235.066699,"unsaturation":null,"rn":"306936-14-1","mfcd":"MFCD01567217","mpLow":"184","mpHigh":"187"}},{"smiles":"C(C=1(C=C([Sn](CCCC)(CCCC)CCCC)C=CC=1))(F)(F)F","solvent":"CDCl3","nucleus":"1H","names":["tributyl[3-(trifluoromethyl)phenyl]stannane","Tributyl[3-(trifluormethyl)-phenyl]-stannan"],"ocl":{"idCode":"fn}@@`@IaYBl`vPRjYUUVuzuzjBhJbjj@@@","coordinates":"!BAFv^_wnm?h`Ddoyw^zu{xglRAFtD[WnR^zu{k_zwAAI{kWlR^qHTlkYpJAT"},"jcampURL":"./jcamp/160214.jdx","meta":{"mw":435.15914,"mf":"C19H31F3Sn","em":436.139984,"unsaturation":null,"rn":"53566-38-4","mfcd":"MFCD01934759"}},{"smiles":"C(=S)(COC1(=CC(Cl)=CC=C1))N","solvent":"DMSO","nucleus":"1H","names":["2-(3-chlorophenoxy)ethanethioamide","2-(3-Chlorphenoxy)-ethanthioamid"],"ocl":{"idCode":"dcNHPMXHaPaIe[vkh@bf@@","coordinates":"!BMxHw__x@MpHw@c]}?`@wPc]}?k~w``"},"jcampURL":"./jcamp/160220.jdx","meta":{"mw":201.67652,"mf":"C8H8NOClS","em":201.001511,"unsaturation":null,"rn":"35370-95-7","mfcd":"MFCD00052479","mpLow":"122","mpHigh":"125"}},{"smiles":"S2(C=C(N=C2(C1(=C(C(=CC=C1)Cl)Cl)))C(=O)O)","solvent":"DMSO","nucleus":"1H","names":["2-(2,3-dichlorophenyl)-1,3-thiazole-4-carboxylic","acid","2-(2,3-dichlorophenyl)-1,3-thiazole-4-carboxylic acid","2-(2,3-Dichlorphenyl)-1,3-thiazol-4-carbonsäure"],"ocl":{"idCode":"f`q`c@EN|BHIDRBLbbbfTJrgAZMADDuLH@@","coordinates":"!BIm}`Y[lkaERfwq|ZYm}{Jv^SyVAgkG?~TqcRtK|q"},"jcampURL":"./jcamp/160226.jdx","meta":{"mw":274.1267,"mf":"C10H5NO2Cl2S","em":272.941803,"unsaturation":null,"rn":"257876-07-6","mfcd":"MFCD00208015","mpLow":"235","mpHigh":"241"}},{"smiles":"C1(=NCCS1)(C2(=CC=C(C=C2)OCC#N))","solvent":"CDCl3","nucleus":"1H","names":["2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenoxy]acetonitrile"],"ocl":{"idCode":"foAQB@LNt@HRf^uu\\Tdjf`@jx@@","coordinates":"!Bu?qH?Ox@Msw~@C\\B?c|woS]}?k|woS\\BMsuW_P"},"jcampURL":"./jcamp/160232.jdx","meta":{"mw":218.2794,"mf":"C11H10N2OS","em":218.051383,"unsaturation":null}},{"smiles":"N1(C(=CC(C(C)(C)C)=N1)C(=O)Cl)(C)","solvent":"CDCl3","nucleus":"1H","names":["3-(tert-butyl)-1-methyl-1H-pyrazole-5-carbonyl","chloride"],"ocl":{"idCode":"dkmH`BY@bLbfbbJdXYijjd@@","coordinates":"!BUMMi]|cZQDOZRLP|?h~p?csDXPAptU]j"},"jcampURL":"./jcamp/160238.jdx","meta":{"mw":200.66822,"mf":"C9H13N2OCl","em":200.07164,"unsaturation":4}},{"smiles":"S1(C(=CC=C1)C(CC(C(OCC)=O)=O)=O)","solvent":"CDCl3","nucleus":"1H","names":["ethyl","2,4-dioxo-4-(2-thienyl)butanoate","ethyl 2,4-dioxo-4-(2-thienyl)butanoate","2,4-Dioxo-4-(2-thienyl)-buttersäureethylester"],"ocl":{"idCode":"do|B`FgS@HrQQJUSSHjjUifj@@","coordinates":"!BE|qhsE?ezlCepEe?AqQ_yUe?AqPf@E?eAqQ_yP"},"jcampURL":"./jcamp/160244.jdx","meta":{"mw":226.2514,"mf":"C10H10O4S","em":226.02998,"unsaturation":null,"rn":"36983-36-5","mfcd":"MFCD00126316","mpLow":"38","mpHigh":"40"}},{"smiles":"O1(C(C(=S)N)=CC=N1)","solvent":"DMSO","nucleus":"1H","names":["isoxazole-5-carbothioamide","Isoxazol-5-carbothioamid"],"ocl":{"idCode":"daEH`DX`BDfyVyjZP@","coordinates":"!BilA{UF@ZFIOjXAbl@Ox"},"jcampURL":"./jcamp/160250.jdx","meta":{"mw":128.15476,"mf":"C4H4N2OS","em":128.004433,"unsaturation":null,"rn":"175334-72-2","mfcd":"MFCD00276995","mpLow":"163"}},{"smiles":"C=1(C(=S)N)(C=NC(=CC=1)OCC(F)(F)F)","solvent":"DMSO","nucleus":"1H","names":["6-(2,2,2-trifluoroethoxy)pyridine-3-carbothioamide"],"ocl":{"idCode":"do}HHDZPBCdKdGdDfyWUkaZ@Bjh@@","coordinates":"!B_e}WoZ`}?m~hPjb}jCvh`bb}jHHho^BJug}x{P"},"jcampURL":"./jcamp/160256.jdx","meta":{"mw":236.21658,"mf":"C8H7N2OF3S","em":236.023117,"unsaturation":null}},{"smiles":"C(C=1(C(NN)=CC=CC=1))(F)(F)F.Cl","solvent":"DMSO","nucleus":"1H","names":["1-[2-(trifluoromethyl)phenyl]hydrazine","hydrochloride","1-[2-(trifluoromethyl)phenyl]hydrazine hydrochloride","1-[2-(Trifluormethyl)phenyl]hydrazin Hydrochlorid"],"ocl":{"idCode":"dkM@HAtHbICI@iC@eHXhdeNjBB@@@","coordinates":"!Blbg~`K\\BM?uH@ox@RGtw@d`Bb@Jw_Xa}"},"jcampURL":"./jcamp/160262.jdx","meta":{"mw":212.60152,"mf":"C7H8N2ClF3","em":212.032809,"unsaturation":3,"rn":"3107-34-4","mfcd":"MFCD00102619","mpLow":"220"}},{"smiles":"C=1(C=C(F)C=CC=1NC)(F)","solvent":"CDCl3","nucleus":"1H","names":["N1-methyl-2,4-difluoroaniline"],"ocl":{"idCode":"deV@PBBPfPRYeUa``b@@","coordinates":"!B?g~w_Xa}mpK~_?y?MwvH_Ta}"},"jcampURL":"./jcamp/160268.jdx","meta":{"mw":143.13558,"mf":"C7H7NF2","em":143.054655,"unsaturation":4}},{"smiles":"C=1(C(CN)=CC=CC=1C)(C)","solvent":"CDCl3","nucleus":"1H","names":["2,3-dimethylbenzylamine"],"ocl":{"idCode":"deV@@@RVY[ahBB@@","coordinates":"!BJHHHgVbB_g|HoPE@REu~g|b|"},"jcampURL":"./jcamp/160274.jdx","meta":{"mw":135.20922,"mf":"C9H13N","em":135.104799,"unsaturation":4}},{"smiles":"N#CC=1(C=CC(=CC=1)CCO)","solvent":"CDCl3","nucleus":"1H","names":["4-(2-hydroxyethyl)benzonitrile","4-(2-Hydroxyethyl)-benzonitril"],"ocl":{"idCode":"dmvH@EAIVUwaj@Bp@@","coordinates":"!BROuHPhc}ROs~_xc}ROw~_ta}JCt"},"jcampURL":"./jcamp/160280.jdx","meta":{"mw":147.17646,"mf":"C9H9NO","em":147.068414,"unsaturation":6,"rn":"69395-13-7","mfcd":"MFCD00052461","mpLow":"49","mpHigh":"51","bpLow":"118","bpHigh":120,"bpPressure":0.1}},{"smiles":"C1(C(F)(F)F)(=C(NC(=O)C)C=CC(C#N)=C1)","solvent":"DMSO","nucleus":"1H","names":["N1-[4-cyano-2-(trifluoromethyl)phenyl]acetamide","N1-[4-Cyan-2-(trifluormethyl)-phenyl]-acetamid"],"ocl":{"idCode":"f`aQC@N^lBPQHXdLbdLTRRTtmUPPQM`@@","coordinates":"!BfLlXuOxp?g~w_Xa}MpK~_?y?mwvH_Ta}?g~w@ha}"},"jcampURL":"./jcamp/160286.jdx","meta":{"mw":228.17258,"mf":"C10H7N2OF3","em":228.051047,"unsaturation":7,"rn":"175277-96-0","mfcd":"MFCD00052844","mpLow":"179","mpHigh":"181"}},{"smiles":"C(C1(=CC(C)=C(C=C1)C))(=O)N","solvent":"DMSO","nucleus":"1H","names":["3,4-dimethylbenzamide"],"ocl":{"idCode":"dmvH@DAInUoaZ@B`@@","coordinates":"!B?k~w_\\`Cb@K~_|a}bGw~_xbBbGt"},"jcampURL":"./jcamp/160292.jdx","meta":{"mw":149.19234,"mf":"C9H11NO","em":149.084064,"unsaturation":5}},{"smiles":"N1(=C(OC)CCCCC1)","solvent":"CDCl3","nucleus":"1H","names":["7-methoxy-3,4,5,6-tetrahydro-2H-azepine","7-Methoxy-3,4,5,6-tetrahydro-2H-azepin"],"ocl":{"idCode":"difH@LAJ[UxZZj`@","coordinates":"!B\\@LO@zIohm@@NPBFVGQX|p"},"jcampURL":"./jcamp/160298.jdx","meta":{"mw":127.18622,"mf":"C7H13NO","em":127.099714,"unsaturation":2,"rn":"2525-16-8","mfcd":"MFCD00006938","bpLow":"58\r\n51","bpHigh":60,"bpPressure":15}},{"smiles":"C(C=1(C=C(Cl)C(=CC=1)C))(=O)O","solvent":"DMSO","nucleus":"1H","names":["3-chloro-4-methylbenzoic","acid"],"ocl":{"idCode":"dmtD`ITHaIfWyn`HI`@@","coordinates":"!Bmww~_s_|M?vH?[_}m?rw@ox@m?t"},"jcampURL":"./jcamp/160304.jdx","meta":{"mw":170.59458,"mf":"C8H7O2Cl","em":170.013457,"unsaturation":5}},{"smiles":"C(=NC1(=CC=C(C(C)(C)C)C=C1))=S","solvent":"CDCl3","nucleus":"1H","names":["4-(tert-butyl)phenyl","isothiocyanate","4-(tert-butyl)phenyl isothiocyanate","4-(tert.-Butyl)-phenylisothiocyanat"],"ocl":{"idCode":"dkn@`D@HRUe]kaV@Bj@@","coordinates":"!BbGvH@`a}b@K~_ta}bOw~_xc}BOWH{Nuo"},"jcampURL":"./jcamp/160310.jdx","meta":{"mw":191.29722,"mf":"C11H13NS","em":191.076869,"unsaturation":null,"rn":"19241-24-8","mfcd":"MFCD00022059","bpLow":"92","bpHigh":94,"bpPressure":0.5}},{"smiles":"C=1(C(C)(C)C)(C=C(NN)C=CC=1).Cl","solvent":"DMSO","nucleus":"1H","names":["1-[3-(tert-butyl)phenyl]hydrazine","hydrochloride","1-[3-(tert-butyl)phenyl]hydrazine hydrochloride","1-[3-(tert.-Butyl)-phenyl]-hydrazin Hydrochlorid"],"ocl":{"idCode":"dkM@`HPHc@ihdhYNF`@j`@@","coordinates":"!BIiEWo\\b}rHK~w|b}rKw~wwSJkA^DgND@"},"jcampURL":"./jcamp/160316.jdx","meta":{"mw":200.71198,"mf":"C10H17N2Cl","em":200.108025,"unsaturation":3,"rn":"306937-27-9","mfcd":"MFCD00833404","mpLow":"146","mpHigh":"148"}},{"smiles":"N(C=1(C(=CC(=CC=1)Cl)C))C(=O)C","solvent":"CDCl3","nucleus":"1H","names":["4-chloro-2-methylacetanilide"],"ocl":{"idCode":"dcNH`ATHaIe[vih@Jf@@","coordinates":"!BmpJw__x@mpJw?Ox@Mwtw?K]}?g~w@`"},"jcampURL":"./jcamp/160322.jdx","meta":{"mw":183.6374,"mf":"C9H10NOCl","em":183.045091,"unsaturation":5}},{"smiles":"S1(C(Br)=CC=C1(B(O)O))","solvent":"DMSO","nucleus":"1H","names":["5-bromo-2-thienylboronic","acid"],"ocl":{"idCode":"didDpNDLQ@ajAIe^JjZjP@","coordinates":"!BGqigd~U`Yzq??a}ef]}{U@"},"jcampURL":"./jcamp/160328.jdx","meta":{"mw":206.85476,"mf":"C4H4O2BBrS","em":205.920841,"unsaturation":null}},{"smiles":"B(C=1(C=C(O)C=CC=1))(O)O","solvent":"DMSO","nucleus":"1H","names":["3-hydroxyphenylboronic","acid"],"ocl":{"idCode":"deTL`@F^hLbbRaeM@AT@@","coordinates":"!B]pNw@oy?Mwvw?_y?mpK~@C]}"},"jcampURL":"./jcamp/160334.jdx","meta":{"mw":137.92958,"mf":"C6H7O3B","em":138.048825,"unsaturation":null}},{"smiles":"S(C1(=CC(Cl)=CC=C1))(=O)(=O)Cl","solvent":"CDCl3","nucleus":"1H","names":["3-chlorobenzene-1-sulfonyl","chloride"],"ocl":{"idCode":"dmtDpDpHb@bXcHiCDeAVV@H@@","coordinates":"!BROpdYAmdbGvH?Oy?bOvH?X`B?k|"},"jcampURL":"./jcamp/160340.jdx","meta":{"mw":211.06776,"mf":"C6H4O2Cl2S","em":209.930904,"unsaturation":null}},{"smiles":"C1(=C(C(=O)O)C=CC=N1)(SC=2(C=CC=CC=2))","solvent":"DMSO","nucleus":"1H","names":["2-(phenylthio)nicotinic","acid","2-(phenylthio)nicotinic acid","2-(Phenylthio)-nicotinsäure"],"ocl":{"idCode":"f`q`b@LV\\@HRfYYUnQm^h@H@X@@@","coordinates":"!BBOs~o|`}?`@w_Ta}BDIwoLbB?k~~o?x@?h@woTb}"},"jcampURL":"./jcamp/160346.jdx","meta":{"mw":231.27446,"mf":"C12H9NO2S","em":231.035399,"unsaturation":null,"rn":"35620-72-5","mfcd":"MFCD00052110","mpLow":"165","mpHigh":"167"}},{"smiles":"C=1(C(=CC(=CC=1OC)OC)OC)(N)","solvent":"CDCl3","nucleus":"1H","names":["2,4,6-trimethoxyaniline"],"ocl":{"idCode":"dknL@J@URfyy_ihHHj@@","coordinates":"!BbOrw?Ox@bOvw?Hc|bOs~@Hc}bOvw?Hc|"},"jcampURL":"./jcamp/160352.jdx","meta":{"mw":183.20622,"mf":"C9H13NO3","em":183.089544,"unsaturation":4}},{"smiles":"C12(=C(OC(=O)C)C=CC(=C1CCC2)C)","solvent":"CDCl3","nucleus":"1H","names":["7-methyl-2,3-dihydro-1H-inden-4-yl","acetate","7-methyl-2,3-dihydro-1H-inden-4-yl acetate","(7-Methyl-2,3-dihydro-1H-inden-4-yl)-acetat"],"ocl":{"idCode":"dg|D@@QIgfV^UtvhBBh`@","coordinates":"!B?iLBIPLe?iO}I_pe?iM??ozS?BW}i_zS?iL"},"jcampURL":"./jcamp/160358.jdx","meta":{"mw":190.24116,"mf":"C12H14O2","em":190.09938,"unsaturation":6,"rn":"175136-12-6","mfcd":"MFCD00173682","bpLow":"113","bpHigh":114,"bpPressure":760}},{"smiles":"C1(=NC(Cl)=CC(=N1)Cl)(CC2(=CC=CC=C2))","solvent":"CDCl3","nucleus":"1H","names":["2-benzyl-4,6-dichloropyrimidine"],"ocl":{"idCode":"foAPA@DLADBbDfUgyVcKN`@j@@@@@","coordinates":"!BbOrH?_z@ROrH@oz@ROu~@H`B_`BH_X`Bb@JH?P"},"jcampURL":"./jcamp/160364.jdx","meta":{"mw":239.10452,"mf":"C11H8N2Cl2","em":238.006452,"unsaturation":8}},{"smiles":"O1(N=CC(S(Cl)(=O)=O)=C1(C))","solvent":"CDCl3","nucleus":"1H","names":["5-methyl-4-isoxazolesulfonyl","chloride","5-methyl-4-isoxazolesulfonyl chloride","5-Methyl-4-isoxazolsulfonsäurechlorid"],"ocl":{"idCode":"deVLPISNBH`HrJPqQ]LluL@@","coordinates":"!B`DxH?GtHKF_eGpC~FIL_Y^h_"},"jcampURL":"./jcamp/160370.jdx","ranges":[{"from":2.7600000000000002,"to":2.86,"integration":3,"signals":[{"delta":2.81,"nbAtoms":3,"multiplicity":"s","atoms":[11,12,13],"diaIDs":["dmvLpJrUBYXHFHRVVzkjfjU@GzP`HeT"]}]},{"from":8.52,"to":8.620000000000001,"integration":1,"signals":[{"delta":8.57,"nbAtoms":1,"multiplicity":"s","atoms":[10],"diaIDs":["dmvLpDHYBYhHzHRY[iIijYZ@GzP`HeT"]}]}],"meta":{"mw":181.59876,"mf":"C4H4NO3ClS","em":180.960041,"unsaturation":null,"rn":"321309-26-6","mfcd":"MFCD02681975","bpLow":"56","bpHigh":58,"bpPressure":0.7}},{"smiles":"C1(=CC(Br)=CC=C1N)(N)","solvent":"DMSO","nucleus":"1H","names":["4-bromo-1,2-benzenediamine"],"ocl":{"idCode":"die@`FDLSHhdhZz@H`@@","coordinates":"!BMpHw__z@mpHw?C]}?`@w@`"},"jcampURL":"./jcamp/160376.jdx","ranges":[{"from":4.3500000000000005,"to":4.45,"integration":4,"signals":[{"delta":4.4,"nbAtoms":4,"multiplicity":"m","atoms":[12,13,14,15],"diaIDs":["deU@PHhIf\\QIYg^F``H@GzP`HeT","deU@PHhIf\\QIYg~F``H@GzP`HeT","deU@PAdIdlQIf]VzB@h@GzP`HeT"]}]},{"from":6.3500000000000005,"to":6.51,"integration":2,"signals":[{"delta":6.4,"nbAtoms":1,"multiplicity":"m","atoms":[11],"diaIDs":["deU@PHhIf\\QIYg^F``H@GzP`HeT"]},{"delta":6.46,"nbAtoms":1,"multiplicity":"m","atoms":[10],"diaIDs":["deU@PBxIf\\QIf^VFBBH@GzP`HeT"]}]},{"from":6.5674375000000005,"to":6.6725625,"integration":1,"signals":[{"delta":6.62,"nbAtoms":1,"multiplicity":"d","atoms":[9],"diaIDs":["deU@PBDIelQIf[nfBH`@GzP`HeT"],"js":[{"coupling":2.05,"multiplicity":"d"}]}]}],"meta":{"mw":187.03958,"mf":"C6H7N2Br","em":185.979259,"unsaturation":4}},{"smiles":"O2(C(=C(C(C=1(C=CC=CC=1))=N2)N=C=O)C)","solvent":"CDCl3","nucleus":"1H","names":["5-methyl-3-phenyl-4-isoxazolyl","isocyanate"],"ocl":{"idCode":"foAP`@DL@KHdhhihTfBlyZVh@H@@","coordinates":"!BKF^@Sbqg@O{eG~h_KA`Xdq}es]B@lRpXKIb@LP"},"jcampURL":"./jcamp/160382.jdx","ranges":[{"from":2.4200000000000004,"to":2.52,"integration":3,"signals":[{"delta":2.47,"nbAtoms":3,"multiplicity":"s","atoms":[15,16,17],"diaIDs":["f`qPb@NZUxDsdTTRbraRYIQhHFJVR@A~dD@bUP","f`qPb@AZUxDrdrmvvmNJM@DMRrP@Ot``DRj@","f`qPb@AZUxDrdrnrvmFJM@AMRrP@Ot``DRj@"]}]},{"from":7.4,"to":7.5,"integration":3,"signals":[{"delta":7.45,"nbAtoms":3,"multiplicity":"m","atoms":[20,21,22],"diaIDs":["f`qPb@JLphDrdlmjvmNN}TuL`@`@Ot``DRj@"]}]},{"from":7.680000000000001,"to":7.78,"integration":2,"signals":[{"delta":7.73,"nbAtoms":2,"multiplicity":"m","atoms":[18,19],"diaIDs":["f`qPb@AZUxDrdrmvvmNJM@DMRrP@Ot``DRj@","f`qPb@NZUxDsdTTRbraRYIQhHFJVR@A~dD@bUP"]}]}],"meta":{"mw":200.19652,"mf":"C11H8N2O2","em":200.058578,"unsaturation":9}},{"smiles":"O1(C(=C(C(=N1)C2(=CC=CC=C2))I)C)","solvent":"CDCl3","nucleus":"1H","names":["4-iodo-5-methyl-3-phenylisoxazole","4-Iod-5-methyl-3-phenylisoxazol"],"ocl":{"idCode":"dk^H`BXJsHhhihTb[SiZ`@`@@","coordinates":"!BKF\\@?nT_za|lFAbSGvWMtHBqkA`lfH@q"},"jcampURL":"./jcamp/160388.jdx","ranges":[{"from":2.5100000000000002,"to":2.61,"integration":3,"signals":[{"delta":2.56,"nbAtoms":3,"multiplicity":"s","atoms":[13,14,15],"diaIDs":["dg~HPNTIgZsHhheEeJtj\\DCELP@RDADj`","dg~HPATIgZsHhdiieCWJ\\@PuLP@RDADj`","dg~HPATIgZsHhdlheCSJ\\@DuLP@RDADj`"]}]},{"from":7.390000000000001,"to":7.49,"integration":3,"signals":[{"delta":7.44,"nbAtoms":3,"multiplicity":"m","atoms":[18,19,20],"diaIDs":["dg~HPJpIejsHeDhUDeWG]SU@@`@RDADj`"]}]},{"from":7.67,"to":7.77,"integration":2,"signals":[{"delta":7.72,"nbAtoms":2,"multiplicity":"m","atoms":[16,17],"diaIDs":["dg~HPATIgZsHhdiieCWJ\\@PuLP@RDADj`","dg~HPNTIgZsHhheEeJtj\\DCELP@RDADj`"]}]}],"meta":{"mw":285.07952,"mf":"C10H8NOI","em":284.965062,"unsaturation":7,"rn":"31295-66-6","mfcd":"MFCD02681888","mpLow":"104","mpHigh":"105"}},{"smiles":"O1(C(C)=C(S(Cl)(=O)=O)C(C)=N1)","solvent":"CDCl3","nucleus":"1H","names":["3,5-dimethylisoxazole-4-sulfonyl","chloride"],"ocl":{"idCode":"dmvLPISNBH`HrJPqQSiefih@@","coordinates":"!B`DxdIGtHKF_eGpC~FIL_Y^h_KA`"},"jcampURL":"./jcamp/160394.jdx","meta":{"mw":195.62564,"mf":"C5H6NO3ClS","em":194.975691,"unsaturation":null}},{"smiles":"O1(N=C(C)C(=C1(C))N=C=S)","solvent":"CDCl3","nucleus":"1H","names":["3,5-dimethyl-4-isoxazolyl","isothiocyanate"],"ocl":{"idCode":"deUH`DE`BDeYfXUfih@@","coordinates":"!BKF^@SbqgyQ|@?abSGvWjGrpX"},"jcampURL":"./jcamp/160400.jdx","meta":{"mw":154.19264,"mf":"C6H6N2OS","em":154.020083,"unsaturation":null}},{"smiles":"O1(N=C(C(=C1(C))B(O)O)C)","solvent":"DMSO","nucleus":"1H","names":["3,5-dimethyl-4-isoxazolylboronic","acid(contains","upto","30%","boronic","anhydride)"],"ocl":{"idCode":"deVL`H@Yz`rQJIFXUKUT@@","coordinates":"!BzBsgKNV`zj@_yRpXTqa?L]IP"},"jcampURL":"./jcamp/160406.jdx","meta":{"mw":140.93352,"mf":"C5H8NO3B","em":141.059724,"unsaturation":null}},{"smiles":"B(O)(O)C=1(C=CC2(=C(C=1)CCO2))","solvent":"DMSO","nucleus":"1H","names":["2,3-dihydro-1-benzofuran-5-ylboronic","acid","2,3-dihydro-1-benzofuran-5-ylboronic acid","2,3-Dihydro-1-benzofuran-5-ylboronsäure"],"ocl":{"idCode":"dclL`@WYhDie_[JxZB@j`@@","coordinates":"!B{qjlfOz@]?vSfC_|M?qwoS_|?`@wdp"},"jcampURL":"./jcamp/160412.jdx","ranges":[{"from":3.078275,"to":3.2217249999999997,"integration":2,"signals":[{"delta":3.15,"nbAtoms":2,"multiplicity":"t","atoms":[15,16],"diaIDs":["dk\\LPHsPfThDenUmF]Nj@Bh`A~dHBIU@"],"js":[{"coupling":8.69,"multiplicity":"t"}]}]},{"from":4.438275,"to":4.581725,"integration":2,"signals":[{"delta":4.51,"nbAtoms":2,"multiplicity":"t","atoms":[12,13],"diaIDs":["dk\\LPIWPfZhDfYeeX]N@bJh`A~dHBIU@","dk\\LPAePfZhLbbbRbQ[mN@`jh`A~dHBIU@"],"js":[{"coupling":8.69,"multiplicity":"t"}]}]},{"from":6.649925,"to":6.770075,"integration":1,"signals":[{"delta":6.71,"nbAtoms":1,"multiplicity":"d","atoms":[14],"diaIDs":["dk\\LPBtpfUhLbbbRblX^fBBJh`A~dHBIU@"],"js":[{"coupling":8.06,"multiplicity":"d"}]}]},{"from":7.490125,"to":7.6899999999999995,"integration":2,"signals":[{"delta":7.55,"nbAtoms":1,"multiplicity":"d","atoms":[18],"diaIDs":["dk\\LPFtpfUhDfYW^IafhHBjHb`GzP`HeT"],"js":[{"coupling":7.9,"multiplicity":"d"}]},{"delta":7.64,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]},{"from":7.72,"to":7.819999999999999,"integration":2,"signals":[{"delta":7.77,"nbAtoms":2,"multiplicity":"s","atoms":[19,20],"diaIDs":["dk\\LPDtpfUhDfUUvJafj`BhHb`GzP`HeT"]}]}],"meta":{"mw":163.96746,"mf":"C8H9O3B","em":164.064475,"unsaturation":null,"rn":"227305-69-3","mfcd":"MFCD02681979","mpLow":"200"}},{"smiles":"O1(C(C)=C(S(Cl)(=O)=O)C=C1(C))","solvent":"CDCl3","nucleus":"1H","names":["2,5-dimethyl-3-furansulfonyl","chloride"],"ocl":{"idCode":"dmtLPDs`bHBLbdLTQzYYjZ@@","coordinates":"!B`DxH?GtHKF_eGpC~FIL_Y^h_XFT"},"jcampURL":"./jcamp/160418.jdx","ranges":[{"from":2.25,"to":2.3499999999999996,"integration":3,"signals":[{"delta":2.3,"nbAtoms":3,"multiplicity":"s","atoms":[15,16,17],"diaIDs":["dcLLpLWPfVBIbDeeejnjZjU@GzP`HeT"]}]},{"from":2.54,"to":2.6399999999999997,"integration":3,"signals":[{"delta":2.59,"nbAtoms":3,"multiplicity":"s","atoms":[12,13,14],"diaIDs":["dcLLpLWPfQBIbDeeWjfjZjU@GzP`HeT"]}]},{"from":6.2790125,"to":6.3809875,"integration":1,"signals":[{"delta":6.33,"nbAtoms":1,"multiplicity":"d","atoms":[11],"diaIDs":["dcLLpFePfRBAbDfYfffifiZ@GzP`HeT"],"js":[{"coupling":0.79,"multiplicity":"d"}]}]}],"meta":{"mw":194.63758,"mf":"C6H7O3ClS","em":193.980442,"unsaturation":null}},{"smiles":"N1(N=C(C(C(O)=O)=C1C)C)","solvent":"DMSO","nucleus":"1H","names":["3,5-dimethyl-1H-pyrazole-4-carboxylic","acid","3,5-dimethyl-1H-pyrazole-4-carboxylic acid","3,5-Dimethyl-1H-pyrazol-4-carbonsäure"],"ocl":{"idCode":"deUD@FDDR[fYaZej`@","coordinates":"!Bs\\~?LRqg@O{eG~h_KA`Xdq}e"},"jcampURL":"./jcamp/160424.jdx","meta":{"mw":140.14152,"mf":"C6H8N2O2","em":140.058578,"unsaturation":4,"rn":"113808-86-9","mfcd":"MFCD00159642","mpLow":"273","mpHigh":"275"}},{"smiles":"N1(C(C)=C(C(OCC)=O)C(C)=N1)","solvent":"CDCl3","nucleus":"1H","names":["ethyl","3,5-dimethyl-1H-4-pyrazolecarboxylate","ethyl 3,5-dimethyl-1H-4-pyrazolecarboxylate","3,5-Dimethyl-1H-4-pyrazolcarbonsäureethylester"],"ocl":{"idCode":"dcMD@ATDRYYYaUjfZh@@","coordinates":"!Bs\\~?LRqgTq`@?nT_osGjGrpXFIL_YP"},"jcampURL":"./jcamp/160430.jdx","ranges":[{"from":1.2922250000000002,"to":1.427775,"integration":3,"signals":[{"delta":1.36,"nbAtoms":3,"multiplicity":"t","atoms":[14,15,16],"diaIDs":["dkmD`LjUBYrIQJYPjfiiij`A~dHBIU@","dkmD`LjUBYrIQJYPjfjZijPA~dHBIU@"],"js":[{"coupling":7.11,"multiplicity":"t"}]}]},{"from":2.4400000000000004,"to":2.54,"integration":6,"signals":[{"delta":2.49,"nbAtoms":6,"multiplicity":"s","atoms":[17,18,19,21,22,23],"diaIDs":["dkmD`LjUBYrIQJYPjfjZijPA~dHBIU@","dkmD`IuJBYRY{fZ]jfejhb`GzP`HeT","dkmD`IwJBYRU[fZ]jfej`A~dHBIU@"]}]},{"from":4.2133375,"to":4.3666625,"integration":2,"signals":[{"delta":4.29,"nbAtoms":2,"multiplicity":"q","atoms":[12,13],"diaIDs":["dkmD`HRUBYrJIQHsHjjVij`A~dHBIU@","dkmD`LjUBYrIQJYPjfiiij`A~dHBIU@"],"js":[{"coupling":7.11,"multiplicity":"q"}]}]}],"meta":{"mw":168.19528,"mf":"C8H12N2O2","em":168.089878,"unsaturation":4,"rn":"35691-93-1","mfcd":"MFCD00159638","mpLow":"95","mpHigh":"96"}},{"smiles":"C12(=C(OCCO1)C=CC(=C2)CO)","solvent":"CDCl3","nucleus":"1H","names":["2,3-dihydro-1,4-benzodioxin-6-ylmethanol","2,3-Dihydro-1,4-benzodioxin-6-ylmethanol"],"ocl":{"idCode":"dclL@@[\\dTRbJuLLtE@U@@@","coordinates":"!BMpMH@?z?Mws~_ta}mwtw_S\\BmpJw_P"},"jcampURL":"./jcamp/160436.jdx","meta":{"mw":166.1754,"mf":"C9H10O3","em":166.062995,"unsaturation":5,"rn":"39270-39-8","mfcd":"MFCD01317581","bpLow":"129","bpPressure":0.2}},{"smiles":"C2(COC=1(C(=CC=CC=1O2)C(=O)CBr))","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-ethanone","2-Brom-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-ethan-1-on"],"ocl":{"idCode":"dg|L`L{PqDenYVyO[i``hb@@","coordinates":"!B@[?H?XbB?k}H_S]}b@K~_?y?JGvHo]^}?g|"},"jcampURL":"./jcamp/160442.jdx","meta":{"mw":257.08246,"mf":"C10H9O3Br","em":255.973506,"unsaturation":6,"rn":"19815-97-5","mfcd":"MFCD04972617","mpLow":"71","mpHigh":"72"}},{"smiles":"C=1(C=2(OCOC=2(C=C(C=1)CNC)))","solvent":"CDCl3","nucleus":"1H","names":["N-(1,3-benzodioxol-5-ylmethyl)-N-methylamine","N-(1,3-Benzodioxol-5-ylmethyl)-N-methylamin"],"ocl":{"idCode":"dcnD@EBdie]wJxZB@j`@@","coordinates":"!BG~TlY?y?u?qSYs]}m{vw@c_|Mwtw?@"},"jcampURL":"./jcamp/160448.jdx","ranges":[{"from":2.3600000000000003,"to":2.46,"integration":3,"signals":[{"delta":2.41,"nbAtoms":3,"multiplicity":"s","atoms":[20,21,22],"diaIDs":["dk^D`DdpfTeVUmE]Nj@Hh`A~dHBIU@"]}]},{"from":3.58,"to":3.6799999999999997,"integration":2,"signals":[{"delta":3.63,"nbAtoms":2,"multiplicity":"s","atoms":[17,18],"diaIDs":["dk^D`DdpfTfVumE]Nj@Hhhb`GzP`HeT"]}]},{"from":5.86,"to":5.96,"integration":2,"signals":[{"delta":5.91,"nbAtoms":2,"multiplicity":"s","atoms":[12,13],"diaIDs":["dk^D`MHPf\\bbbRbjZ^FBBbh`A~dHBIU@","dk^D`AePfTfYUU[eN@`jh`A~dHBIU@"]}]},{"from":6.6888125,"to":6.859999999999999,"integration":2,"signals":[{"delta":6.74,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":0.95,"multiplicity":"d"}]},{"delta":6.81,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]}],"meta":{"mw":165.19134,"mf":"C9H11NO2","em":165.078979,"unsaturation":5,"rn":"15205-27-3","mfcd":"MFCD04496422"}},{"smiles":"C=1(C(C(O)=O)=C2(C(=CC=1)OCO2))","solvent":"DMSO","nucleus":"1H","names":["1,3-benzodioxole-4-carboxylic","acid","1,3-benzodioxole-4-carboxylic acid","2,3-(Methylendioxy)-benzoesäure"],"ocl":{"idCode":"dclB@@QeR[fUavUZBB``@","coordinates":"!BMwvw`oz?ROtw?QBZ?c?~_vrgDFWW?P"},"jcampURL":"./jcamp/160454.jdx","ranges":[{"from":6.0600000000000005,"to":6.16,"integration":2,"signals":[{"delta":6.11,"nbAtoms":2,"multiplicity":"s","atoms":[15,16],"diaIDs":["dk\\B`HsmBYRVyeZSWZXHJB@GzP`HeT","dk\\B`DsSBYRYUYXjeZjBA`bJ@_iB@bUP"]}]},{"from":6.81985,"to":6.96015,"integration":1,"signals":[{"delta":6.89,"nbAtoms":1,"multiplicity":"t","atoms":[14],"diaIDs":["dk\\B`BGSBYrJJIJUQixXHJIb@GzP`HeT"],"js":[{"coupling":8.06,"multiplicity":"t"}]}]},{"from":7.04875,"to":7.171250000000001,"integration":1,"signals":[{"delta":7.11,"nbAtoms":1,"multiplicity":"dd","atoms":[17],"diaIDs":["dk\\B`DsSBYRYUYXjeZjBA`bJ@_iB@bUP"],"js":[{"coupling":1.26,"multiplicity":"d"},{"coupling":7.74,"multiplicity":"d"}]}]},{"from":7.2181625,"to":7.3418375000000005,"integration":1,"signals":[{"delta":7.28,"nbAtoms":1,"multiplicity":"dd","atoms":[13],"diaIDs":["dk\\B`Ae]BYRYVUffdx@Jfb@GzP`HeT"],"js":[{"coupling":8.21,"multiplicity":"d"},{"coupling":1.26,"multiplicity":"d"}]}]},{"from":12.95,"to":13.05,"integration":1,"signals":[{"delta":13,"nbAtoms":1,"multiplicity":"d","atoms":[12],"diaIDs":["dk\\B`NeSBYRYefuatxBHZb@GzP`HeT"]}]}],"meta":{"mw":166.13164,"mf":"C8H6O4","em":166.02661,"unsaturation":6,"rn":"5768-39-8","mfcd":"MFCD01076411","mpLow":"224","mpHigh":"225"}},{"smiles":"C1(=CC=CC2(=C1OCO2))(Br)","solvent":"CDCl3","nucleus":"1H","names":["4-bromo-1,3-benzodioxole","4-Brom-1,3-benzodioxol"],"ocl":{"idCode":"detD`BDLQIfUfga``hH@@","coordinates":"!B?k?H@w_}xAk~o?y?kJ_`Y]]}"},"jcampURL":"./jcamp/160460.jdx","ranges":[{"from":5.97,"to":6.069999999999999,"integration":2,"signals":[{"delta":6.02,"nbAtoms":2,"multiplicity":"s","atoms":[12,13],"diaIDs":["dmLDPNTIdlQIf^uaeXHHh`A~dHBIU@","dmLDPDpId\\QIeUdjeZjB@Hb`GzP`HeT"]}]},{"from":6.64105,"to":6.82205,"integration":2,"signals":[{"delta":6.71,"nbAtoms":1,"multiplicity":"t","atoms":[11],"diaIDs":["dmLDPBDIe\\SHhhdiVga``hb@GzP`HeT"],"js":[{"coupling":7.58,"multiplicity":"t"}]},{"delta":6.76,"nbAtoms":1,"multiplicity":"dd","atoms":[],"diaIDs":[],"js":[{"coupling":7.74,"multiplicity":"d"},{"coupling":1.9,"multiplicity":"d"}]}]},{"from":6.89815,"to":7.02185,"integration":1,"signals":[{"delta":6.96,"nbAtoms":1,"multiplicity":"dd","atoms":[],"diaIDs":[],"js":[{"coupling":7.58,"multiplicity":"d"},{"coupling":1.9,"multiplicity":"d"}]}]}],"meta":{"mw":201.0187,"mf":"C7H5O2Br","em":199.947291,"unsaturation":5,"rn":"6698-13-1","mfcd":"MFCD02681890","bpLow":"82","bpHigh":83,"bpPressure":0.6}},{"smiles":"C1(OCC2(=C(O1)C=C(C=C2)Br))","solvent":"CDCl3","nucleus":"1H","names":["7-bromo-4H-1,3-benzodioxine"],"ocl":{"idCode":"dmLD`FTLQIe[VneX@bh`@","coordinates":"!BROuH`oz?RGuH_X`B?k}H_Xc}?g|"},"jcampURL":"./jcamp/160466.jdx","ranges":[{"from":4.79,"to":4.89,"integration":2,"signals":[{"delta":4.84,"nbAtoms":2,"multiplicity":"s","atoms":[16,17],"diaIDs":["dclDPITIdlQIf]U[evB@jb@GzP`HeT","dclDPBtIelSHhhheCtklDQED@Ota@QJh"]}]},{"from":5.180000000000001,"to":5.28,"integration":2,"signals":[{"delta":5.23,"nbAtoms":2,"multiplicity":"s","atoms":[14,15],"diaIDs":["dclDPDxIg\\QIee_kiVjB@hbJ@_iB@bUP","dclDPNdIe\\QIfVUXYv@bJb@GzP`HeT"]}]},{"from":6.7591375000000005,"to":6.8808625,"integration":1,"signals":[{"delta":6.82,"nbAtoms":1,"multiplicity":"d","atoms":[13],"diaIDs":["dclDPDxIg\\QIee_kiVjB@hbJ@_iB@bUP"],"js":[{"coupling":8.69,"multiplicity":"d"}]}]},{"from":6.9974375,"to":7.1206625,"integration":2,"signals":[{"delta":7.05,"nbAtoms":1,"multiplicity":"d","atoms":[11],"diaIDs":["dclDPDpIg\\QIe[UiiVj`@hbJ@_iB@bUP"],"js":[{"coupling":2.05,"multiplicity":"d"}]},{"delta":7.06,"nbAtoms":1,"multiplicity":"dd","atoms":[12],"diaIDs":["dclDPDpIg\\QIe[UiiVj`@hbJ@_iB@bUP"],"js":[{"coupling":6.63,"multiplicity":"d"},{"coupling":1.9,"multiplicity":"d"}]}]}],"meta":{"mw":215.04558,"mf":"C8H7O2Br","em":213.962941,"unsaturation":5}},{"smiles":"C12(=CC(=CC(=C2(OCOC1))N=C=O)F)","solvent":"CDCl3","nucleus":"1H","names":["6-fluoro-4H-1,3-benzodioxin-8-yl","isocyanate"],"ocl":{"idCode":"dg~L`FWSBPRYVUUkmn@HffH@@","coordinates":"!BR@K~@Da}R@IH?HF@RGuH_S]BR@IH@e_}RGt"},"jcampURL":"./jcamp/160472.jdx","ranges":[{"from":4.809012500000001,"to":4.9109875,"integration":2,"signals":[{"delta":4.86,"nbAtoms":2,"multiplicity":"d","atoms":[16,17],"diaIDs":["foAaa@AHqXDrzPRYVyWZ\\TZj``QhaB`C}HHADj`"],"js":[{"coupling":0.79,"multiplicity":"d"}]}]},{"from":5.28,"to":5.38,"integration":2,"signals":[{"delta":5.33,"nbAtoms":2,"multiplicity":"s","atoms":[18,19],"diaIDs":["foAaa@EHxxDrZPrJIQIZIFgIZj``bVHPh@RB@QJh"]}]},{"from":6.4761750000000005,"to":6.7048,"integration":2,"signals":[{"delta":6.54,"nbAtoms":1,"multiplicity":"dd","atoms":[],"diaIDs":[],"js":[{"coupling":3,"multiplicity":"d"},{"coupling":8.06,"multiplicity":"d"}]},{"delta":6.64,"nbAtoms":1,"multiplicity":"dd","atoms":[],"diaIDs":[],"js":[{"coupling":9,"multiplicity":"d"},{"coupling":2.84,"multiplicity":"d"}]}]}],"meta":{"mw":195.14864,"mf":"C9H6NO3F","em":195.033172,"unsaturation":7}},{"smiles":"O1(C(=CC=C1)S(Cl)(=O)=O)","solvent":"CDCl3","nucleus":"1H","names":["furan-2-sulfonyl","chloride"],"ocl":{"idCode":"didLPDr`bHBLbdLRxYZZP@","coordinates":"!BABldFs]}XAhXd~i`FJp@?`"},"jcampURL":"./jcamp/160478.jdx","meta":{"mw":166.58382,"mf":"C4H3O3ClS","em":165.949142,"unsaturation":null}},{"smiles":"C=1(B(O)O)(OC=CC=1)","solvent":"DMSO","nucleus":"1H","names":["2-furylboronic","acid"],"ocl":{"idCode":"daDL`@[bhDigljfZ`@","coordinates":"!Bu?qHoHD@]{w~@M_|_g|"},"jcampURL":"./jcamp/160484.jdx","ranges":[{"from":6.403675,"to":6.516325,"integration":1,"signals":[{"delta":6.46,"nbAtoms":1,"multiplicity":"dd","atoms":[10],"diaIDs":["didLPBxPfVhDfWXjffj@GzP`HeT"],"js":[{"coupling":3.32,"multiplicity":"d"},{"coupling":1.74,"multiplicity":"d"}]}]},{"from":6.9952625,"to":7.1047375,"integration":1,"signals":[{"delta":7.05,"nbAtoms":1,"multiplicity":"dd","atoms":[8],"diaIDs":["didLPBxPfZhDfYxffij@GzP`HeT"],"js":[{"coupling":3.32,"multiplicity":"d"},{"coupling":0.47,"multiplicity":"d"}]}]},{"from":7.7474375,"to":7.8525624999999994,"integration":1,"signals":[{"delta":7.8,"nbAtoms":1,"multiplicity":"dd","atoms":[9],"diaIDs":["didLPDxPfVhDfUxjiji@GzP`HeT"],"js":[{"coupling":0.47,"multiplicity":"d"},{"coupling":1.58,"multiplicity":"d"}]}]},{"from":8.129999999999999,"to":8.23,"integration":2,"signals":[{"delta":8.18,"nbAtoms":2,"multiplicity":"s","atoms":[11,12],"diaIDs":["didLPHr`fThDenWajii@GzP`HeT"]}]}],"meta":{"mw":111.8917,"mf":"C4H5O3B","em":112.033175,"unsaturation":null}},{"smiles":"O1(C=C(C=C1)C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["3-furoic","acid"],"ocl":{"idCode":"daDL@@QdfyVyii`@","coordinates":"!Bs\\~?LRqgyQ|@?abSza|"},"jcampURL":"./jcamp/160490.jdx","meta":{"mw":112.08376,"mf":"C5H4O3","em":112.016045,"unsaturation":4}},{"smiles":"O1(C=C(S(Cl)(=O)=O)C=C1)","solvent":"CDCl3","nucleus":"1H","names":["furan-3-sulfonyl","chloride","furan-3-sulfonyl chloride","Furan-3-sulfonylchlorid"],"ocl":{"idCode":"didLPDs`bHBLbdLRxYYi`@","coordinates":"!B`DxH?GtHKF_eGpC~FIOjGp"},"jcampURL":"./jcamp/160497.jdx","meta":{"mw":166.58382,"mf":"C4H3O3ClS","em":165.949142,"unsaturation":null,"rn":"52665-49-3","mfcd":"MFCD08271875"}},{"smiles":"O1(C=C(C=C1)CN)","solvent":"CDCl3","nucleus":"1H","names":["3-furylmethylamine"],"ocl":{"idCode":"gOy@FDiWqiZ`@","coordinates":"!ByrshKNj`yZASFG|q"},"jcampURL":"./jcamp/160503.jdx","ranges":[{"from":1.3699999999999999,"to":1.47,"integration":2,"signals":[{"delta":1.42,"nbAtoms":2,"multiplicity":"s","atoms":[12,13],"diaIDs":["daFH`HXIeIVUnjZX@_iB@bUP"]}]},{"from":3.62,"to":3.7199999999999998,"integration":2,"signals":[{"delta":3.67,"nbAtoms":2,"multiplicity":"s","atoms":[10,11],"diaIDs":["daFH`DXIeInUnjZZHhA~dHBIU@"]}]},{"from":6.28,"to":6.38,"integration":1,"signals":[{"delta":6.33,"nbAtoms":1,"multiplicity":"m","atoms":[9],"diaIDs":["daFH`NPIeIetjijd@_iB@bUP"]}]},{"from":7.24,"to":7.3839500000000005,"integration":2,"signals":[{"delta":7.29,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]},{"delta":7.33,"nbAtoms":1,"multiplicity":"t","atoms":[],"diaIDs":[],"js":[{"coupling":1.58,"multiplicity":"t"}]}]}],"meta":{"mw":97.11658,"mf":"C5H7NO","em":97.052764,"unsaturation":3}},{"smiles":"C2(C1(=CC=C(C(O)=O)S1))(=NC=CC=C2)","solvent":"DMSO","nucleus":"1H","names":["5-(2-pyridyl)thiophene-2-carboxylic","acid"],"ocl":{"idCode":"dg~D`NePBLdTTTtrIL]uL`pD@@","coordinates":"!BFBqgKD`CyVB_AQi`b@HAopU_fzQH?Tc}@W|"},"jcampURL":"./jcamp/160509.jdx","ranges":[{"from":7.2951875,"to":7.424812500000001,"integration":1,"signals":[{"delta":7.36,"nbAtoms":1,"multiplicity":"dd","atoms":[20],"diaIDs":["foA`a@BV\\BYDDYEEDeBehsbmPDDuLH@Ot``DRj@"],"js":[{"coupling":4.9,"multiplicity":"d"},{"coupling":6.95,"multiplicity":"d"}]}]},{"from":7.6850625,"to":7.951725,"integration":3,"signals":[{"delta":7.74,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":3.95,"multiplicity":"d"}]},{"delta":7.84,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":4.11,"multiplicity":"d"}]},{"delta":7.88,"nbAtoms":1,"multiplicity":"ddd","atoms":[19],"diaIDs":["foA`a@FV\\BYDDYEDeCDeiQbmP@TuLH@Ot``DRj@"],"js":[{"coupling":1.9,"multiplicity":"d"},{"coupling":7.74,"multiplicity":"d"},{"coupling":7.74,"multiplicity":"d"}]}]},{"from":7.959924999999999,"to":8.080074999999999,"integration":1,"signals":[{"delta":8.02,"nbAtoms":1,"multiplicity":"d","atoms":[16],"diaIDs":["foA`a@EPpBYhDIK\\kroAV]SST@B@@RB@QJh"],"js":[{"coupling":8.06,"multiplicity":"d"}]}]},{"from":8.5228875,"to":8.6371125,"integration":1,"signals":[{"delta":8.58,"nbAtoms":1,"multiplicity":"dd","atoms":[18],"diaIDs":["foA`a@BV\\BYDDILklkuFJu@ASTp`@RB@QJh"],"js":[{"coupling":4.9,"multiplicity":"d"},{"coupling":0.79,"multiplicity":"d"}]}]},{"from":13.149999999999999,"to":13.25,"integration":1,"signals":[{"delta":13.2,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]}],"meta":{"mw":205.23658,"mf":"C10H7NO2S","em":205.019749,"unsaturation":null}},{"smiles":"C1(=NC=CC=C1)(C2(=CC=C(S2)C#C))","solvent":"CDCl3","nucleus":"1H","names":["2-(5-ethynylthien-2-yl)pyridine","2-(5-Ethinylthien-2-yl)-pyridin"],"ocl":{"idCode":"dk^@`A@HrQQQZEHftzf\\@H@@","coordinates":"!BYrpXKN}eFfAH@~U`g?fH@`F?ROuH?PE?"},"jcampURL":"./jcamp/160515.jdx","ranges":[{"from":3.37,"to":3.4699999999999998,"integration":1,"signals":[{"delta":3.42,"nbAtoms":1,"multiplicity":"s","atoms":[15],"diaIDs":["dg~@PDBYDHRYV{Wkev@HfkD@_iB@bUP"]}]},{"from":7.1032125,"to":7.3149375,"integration":2,"signals":[{"delta":7.17,"nbAtoms":1,"multiplicity":"ddd","atoms":[19],"diaIDs":["dg~@PIBYHHRUe^U[cnzZ`@P@_iB@bUP"],"js":[{"coupling":1.42,"multiplicity":"d"},{"coupling":4.9,"multiplicity":"d"},{"coupling":7.11,"multiplicity":"d"}]},{"delta":7.26,"nbAtoms":1,"multiplicity":"d","atoms":[13],"diaIDs":["dg~@PIBYHHRYg^UIcnZg`@`@_iB@bUP"],"js":[{"coupling":3.95,"multiplicity":"d"}]}]},{"from":7.3752625,"to":7.4847375,"integration":1,"signals":[{"delta":7.43,"nbAtoms":1,"multiplicity":"d","atoms":[14],"diaIDs":["dg~@PNBYHHRYgeUImnZdHL`@_iB@bUP"],"js":[{"coupling":3.79,"multiplicity":"d"}]}]},{"from":7.556775,"to":7.75,"integration":2,"signals":[{"delta":7.62,"nbAtoms":1,"multiplicity":"dt","atoms":[16],"diaIDs":["dg~@PBBYDHRYWYWiev@BfkD@_iB@bUP"],"js":[{"coupling":8.06,"multiplicity":"d"},{"coupling":1.26,"multiplicity":"t"}]},{"delta":7.7,"nbAtoms":1,"multiplicity":"m","atoms":[18],"diaIDs":["dg~@PBBYDHrJJIJEKMr{@PSUb@Ota@QJh"]}]},{"from":8.5003125,"to":8.619687500000001,"integration":1,"signals":[{"delta":8.56,"nbAtoms":1,"multiplicity":"ddd","atoms":[17],"diaIDs":["dg~@PFBYDHrJIJFIKTr{@ASUb@Ota@QJh"],"js":[{"coupling":1.11,"multiplicity":"d"},{"coupling":1.74,"multiplicity":"d"},{"coupling":4.9,"multiplicity":"d"}]}]}],"meta":{"mw":185.24958,"mf":"C11H7NS","em":185.029919,"unsaturation":null,"rn":"132464-90-5","mfcd":"MFCD08271876","mpLow":"109","mpHigh":"111"}},{"smiles":"N1(C=NC(S(Cl)(=O)=O)=C1)(C)","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-1H-imidazole-4-sulfonyl","chloride","1-methyl-1H-imidazole-4-sulfonyl chloride","1-Methyl-1H-imidazol-4-sulfonsäurechlorid"],"ocl":{"idCode":"deUDPJELBH`HrJPqK\\LmKT@@","coordinates":"!B`DxH?GtHKF\\@?nT_za|Xd?y?"},"jcampURL":"./jcamp/160521.jdx","meta":{"mw":180.6147,"mf":"C4H5N2O2ClS","em":179.976025,"unsaturation":null,"rn":"137049-00-4","mfcd":"MFCD00068060","mpLow":"85","mpHigh":"90"}},{"smiles":"N1(C=NC(CN)=C1)(C)","solvent":"CDCl3","nucleus":"1H","names":["(1-methyl-1H-imidazol-4-yl)methylamine","(1-Methyl-1H-imidazol-4-yl)-methylamin"],"ocl":{"idCode":"daG@@@idig\\jVj`@","coordinates":"!B_?{jG~T_Tqagd{|q?g|"},"jcampURL":"./jcamp/160527.jdx","ranges":[{"from":3.4000000000000004,"to":3.5,"integration":3,"signals":[{"delta":3.45,"nbAtoms":3,"multiplicity":"s","atoms":[14,15,16],"diaIDs":["dig@`DK`fTfy]njejbJ@_iB@bUP","dig@`HK`fTeY]njej@GzP`HeT"]}]},{"from":3.52,"to":3.6199999999999997,"integration":2,"signals":[{"delta":3.57,"nbAtoms":2,"multiplicity":"s","atoms":[10,11],"diaIDs":["dig@`DhPfTeevfjej@GzP`HeT"]}]},{"from":6.5,"to":6.6,"integration":1,"signals":[{"delta":6.55,"nbAtoms":1,"multiplicity":"s","atoms":[9],"diaIDs":["dig@`DpPf\\bbTQJijjPA~dHBIU@"]}]},{"from":7.11,"to":7.21,"integration":1,"signals":[{"delta":7.16,"nbAtoms":1,"multiplicity":"s","atoms":[8],"diaIDs":["dig@`DXPf\\bbbeIjZjPA~dHBIU@"]}]}],"meta":{"mw":111.14746,"mf":"C5H9N3","em":111.079647,"unsaturation":3,"rn":"486414-83-9","mfcd":"MFCD06411536","bpLow":"104","bpHigh":108,"bpPressure":0.2}},{"smiles":"N1(C=NC(C#N)=C1)(C)","solvent":"CDCl3","nucleus":"1H","names":["1-Methyl-1H-imidazole-4-carbonitrile","1-Methyl-1H-imidazol-4-carbonitril"],"ocl":{"idCode":"daG@@@qdeez[iZ`@","coordinates":"!B@g\\lYpC~yQ?jGqbS?g|"},"jcampURL":"./jcamp/160533.jdx","meta":{"mw":107.1157,"mf":"C5H5N3","em":107.048347,"unsaturation":5,"rn":"66121-69-5","mfcd":"MFCD06411537","mpLow":"76","mpHigh":"77"}},{"smiles":"C1(=CC=C2(N(C(C(CBr)=O)=NC2(=C1))C))","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-1-(1-methyl-1H-benzimidazol-2-yl)-1-ethanone","2-Brom-1-(1-methyl-1H-benzimidazol-2-yl)-1-ethanon"],"ocl":{"idCode":"dg}H`J[@qDenVW^D{ifj@@@@","coordinates":"!BxAjfHKmTxAhZXAaS@OxXKOz?UDP`VRBYUHP"},"jcampURL":"./jcamp/160539.jdx","meta":{"mw":253.09846,"mf":"C10H9N2OBr","em":251.989824,"unsaturation":7,"rn":"56653-43-1","mfcd":"MFCD06200854","mpLow":"100"}},{"smiles":"C1(=CC=C2(N(C(=NC2(=C1))CN)C))","solvent":"CDCl3","nucleus":"1H","names":["(1-methyl-1H-benzimidazol-2-yl)methylamine"],"ocl":{"idCode":"dco@@@iTifUWJGYB`h`@@","coordinates":"!B@O{eGqh_UHPXT~}epId`f_z?nuSTa@"},"jcampURL":"./jcamp/160545.jdx","meta":{"mw":161.20734,"mf":"C9H11N3","em":161.095297,"unsaturation":6}},{"smiles":"C2(=CC=CC=1(N=C(N(C=12)C)CNC))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]amine"],"ocl":{"idCode":"dk_@@@i\\dTTRRQravPhJJ@@","coordinates":"!B@FFu[?i_iNRx|q}yh@V`A^F?FvRdYI?y"},"jcampURL":"./jcamp/160551.jdx","meta":{"mw":175.23422,"mf":"C10H13N3","em":175.110947,"unsaturation":6}},{"smiles":"N1(=CC=C(C=O)C=C1)","solvent":"CDCl3","nucleus":"1H","names":["isonicotinaldehyde"],"ocl":{"idCode":"daFH@NAIYUnX@@@@","coordinates":"!BbGvAO}]}ROw~_?x?rGt"},"jcampURL":"./jcamp/160557.jdx","meta":{"mw":107.1117,"mf":"C6H5NO","em":107.037114,"unsaturation":5}},{"smiles":"C(=O)(C1(=CC=NC=C1))CBr.Br","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-1-(4-pyridinyl)-1-ethanone","hydrobromide"],"ocl":{"idCode":"dmVHPIpLQ\\QI[ePYi`@@@","coordinates":"!B_c}H?X`B@[?W_Ta}?g?~_|a}|]T"},"jcampURL":"./jcamp/160564.jdx","meta":{"mw":280.94658,"mf":"C7H7NOBr2","em":278.889436,"unsaturation":4}},{"smiles":"C12(=C(C=O)C=CC=C1C=CC=N2)","solvent":"CDCl3","nucleus":"1H","names":["8-quinolinecarbaldehyde","8-Chinolincarboxaldehyd"],"ocl":{"idCode":"dcnH@JAIYe[yYu`@@@@@","coordinates":"!BbHI~`H`BMwsH__z@?hBH@l`Bmwq~@@"},"jcampURL":"./jcamp/160570.jdx","ranges":[{"from":7.4542125,"to":7.5857874999999995,"integration":1,"signals":[{"delta":7.52,"nbAtoms":1,"multiplicity":"dd","atoms":[18],"diaIDs":["dk^H`BLIgHhdddhZZU`@@I@@_iB@bUP"],"js":[{"coupling":8.37,"multiplicity":"d"},{"coupling":4.26,"multiplicity":"d"}]}]},{"from":7.61025,"to":7.74975,"integration":1,"signals":[{"delta":7.68,"nbAtoms":1,"multiplicity":"t","atoms":[14],"diaIDs":["dk^H`ItIeIeYUZYS`@HD@@_iB@bUP"],"js":[{"coupling":7.9,"multiplicity":"t"}]}]},{"from":8.0377625,"to":8.1622375,"integration":1,"signals":[{"delta":8.1,"nbAtoms":1,"multiplicity":"dd","atoms":[17],"diaIDs":["dk^H`NLIgHhheDXVzU`@@I@@_iB@bUP"],"js":[{"coupling":1.58,"multiplicity":"d"},{"coupling":8.21,"multiplicity":"d"}]}]},{"from":8.1873625,"to":8.3908625,"integration":2,"signals":[{"delta":8.25,"nbAtoms":1,"multiplicity":"dd","atoms":[16],"diaIDs":["dk^H`NLIgHhheEdVFU`@@I@@_iB@bUP"],"js":[{"coupling":1.74,"multiplicity":"d"},{"coupling":8.37,"multiplicity":"d"}]},{"delta":8.33,"nbAtoms":1,"multiplicity":"dd","atoms":[13],"diaIDs":["dk^H`NdIeIfV]vGS`HA@@@_iB@bUP"],"js":[{"coupling":1.42,"multiplicity":"d"},{"coupling":7.27,"multiplicity":"d"}]}]},{"from":8.9923,"to":9.107700000000001,"integration":1,"signals":[{"delta":9.05,"nbAtoms":1,"multiplicity":"dd","atoms":[15],"diaIDs":["dk^H`DLIeIe[YzZ]`@@a@@_iB@bUP"],"js":[{"coupling":4.26,"multiplicity":"d"},{"coupling":1.9,"multiplicity":"d"}]}]},{"from":11.4092125,"to":11.510787500000001,"integration":1,"signals":[{"delta":11.46,"nbAtoms":1,"multiplicity":"d","atoms":[12],"diaIDs":["dk^H`FPIeInYVquSf@@@@@_iB@bUP"],"js":[{"coupling":0.63,"multiplicity":"d"}]}]}],"meta":{"mw":157.17158,"mf":"C10H7NO","em":157.052764,"unsaturation":8,"rn":"38707-70-9","mfcd":"MFCD00805837","mpLow":"97","mpHigh":"98"}},{"smiles":"C1=2(N=CC=CC1=CC=CC=2Br)","solvent":"CDCl3","nucleus":"1H","names":["8-bromoquinoline","8-Bromchinolin"],"ocl":{"idCode":"dmN@`BCDRYe[ZQV@@@@@@","coordinates":"!B?hAH@k\\BbOu~@Ox@ROrH@k\\B_h@"},"jcampURL":"./jcamp/160576.jdx","ranges":[{"from":7.29,"to":7.4755875000000005,"integration":2,"signals":[{"delta":7.34,"nbAtoms":1,"multiplicity":"m","atoms":[12],"diaIDs":["dcn@PDBYGDRYVyzy]`@H@@A~dHBIU@"]},{"delta":7.41,"nbAtoms":1,"multiplicity":"dd","atoms":[16],"diaIDs":["dcn@PBBYWDRYUUjZ]`@@`@A~dHBIU@"],"js":[{"coupling":8.21,"multiplicity":"d"},{"coupling":4.26,"multiplicity":"d"}]}]},{"from":7.6681625,"to":7.791837500000001,"integration":1,"signals":[{"delta":7.73,"nbAtoms":1,"multiplicity":"dd","atoms":[],"diaIDs":[],"js":[{"coupling":8.21,"multiplicity":"d"},{"coupling":1.26,"multiplicity":"d"}]}]},{"from":7.93895,"to":8.1622375,"integration":2,"signals":[{"delta":8,"nbAtoms":1,"multiplicity":"dd","atoms":[],"diaIDs":[],"js":[{"coupling":1.26,"multiplicity":"d"},{"coupling":7.58,"multiplicity":"d"}]},{"delta":8.1,"nbAtoms":1,"multiplicity":"dd","atoms":[14],"diaIDs":["dcn@PNBYwDRYegVFU`@@H@A~dHBIU@"],"js":[{"coupling":8.21,"multiplicity":"d"},{"coupling":1.58,"multiplicity":"d"}]}]},{"from":8.9425,"to":9.0575,"integration":1,"signals":[{"delta":9,"nbAtoms":1,"multiplicity":"dd","atoms":[13],"diaIDs":["dcn@PNBYKDRYgmVE]``@@@A~dHBIU@"],"js":[{"coupling":1.74,"multiplicity":"d"},{"coupling":4.26,"multiplicity":"d"}]}]}],"meta":{"mw":208.05764,"mf":"C9H6NBr","em":206.96836,"unsaturation":7,"rn":"16567-18-3","mfcd":"MFCD00191859","mpLow":"58","mpHigh":"59","bpLow":"110","ndLow":1.6675,"ndHigh":"1.67"}},{"smiles":"C1(=CN=C2(C=CC(=CC2(=C1))C=O))","solvent":"CDCl3","nucleus":"1H","names":["6-quinolinecarbaldehyde","Chinolin-6-carboxaldehyd"],"ocl":{"idCode":"dcnH@IAIYVu[eu`@@@@@","coordinates":"!BR@IH_Xc|?g}H?Xa}?g}H`la}rGuH@`"},"jcampURL":"./jcamp/160582.jdx","ranges":[{"from":7.4642125,"to":7.5957875,"integration":1,"signals":[{"delta":7.53,"nbAtoms":1,"multiplicity":"dd","atoms":[17],"diaIDs":["dk^H`AtIeIfYgVeS`@`D@@_iB@bUP"],"js":[{"coupling":8.37,"multiplicity":"d"},{"coupling":4.26,"multiplicity":"d"}]}]},{"from":8.1275625,"to":8.41,"integration":4,"signals":[{"delta":8.19,"nbAtoms":1,"multiplicity":"dd","atoms":[14],"diaIDs":["dk^H`NLIgHhheDUfzU`@@I@@_iB@bUP"],"js":[{"coupling":1.26,"multiplicity":"d"},{"coupling":8.69,"multiplicity":"d"}]},{"delta":8.23,"nbAtoms":1,"multiplicity":"d","atoms":[15],"diaIDs":["dk^H`BLIgHhhdhdVF]`@@a@@_iB@bUP"],"js":[{"coupling":8.85,"multiplicity":"d"}]},{"delta":8.34,"nbAtoms":1,"multiplicity":"dd","atoms":[16],"diaIDs":["dk^H`IDIeIfUWV{S`HD@@@_iB@bUP"],"js":[{"coupling":8.37,"multiplicity":"d"},{"coupling":1.74,"multiplicity":"d"}]},{"delta":8.36,"nbAtoms":1,"multiplicity":"s","atoms":[13],"diaIDs":["dk^H`DLIeIe[WZZU`@@I@@_iB@bUP"]}]},{"from":9.003087500000001,"to":9.1169125,"integration":1,"signals":[{"delta":9.06,"nbAtoms":1,"multiplicity":"dd","atoms":[18],"diaIDs":["dk^H`EPIeInUm^GSf@@@@@_iB@bUP"],"js":[{"coupling":1.42,"multiplicity":"d"},{"coupling":4.11,"multiplicity":"d"}]}]},{"from":10.16,"to":10.260000000000002,"integration":1,"signals":[{"delta":10.21,"nbAtoms":1,"multiplicity":"s","atoms":[12],"diaIDs":["dk^H`BLIeIeUUzZU`@@I@@_iB@bUP"]}]}],"meta":{"mw":157.17158,"mf":"C10H7NO","em":157.052764,"unsaturation":8,"rn":"4113-04-6","mfcd":"MFCD00805836","mpLow":"74","mpHigh":"75"}},{"smiles":"C1(=CN=C2(C=CC(=CC2(=C1))CO))","solvent":"CDCl3","nucleus":"1H","names":["6-quinolinylmethanol","6-Chinolinylmethanol"],"ocl":{"idCode":"dcnH@IAIYVu[ev`@@@@@","coordinates":"!BR@IH_Xc|?g}H?Xa}?g}H`la}rGuH@`"},"jcampURL":"./jcamp/160588.jdx","ranges":[{"from":4.8500000000000005,"to":4.95,"integration":2,"signals":[{"delta":4.9,"nbAtoms":2,"multiplicity":"s","atoms":[13,14],"diaIDs":["dk^H`DLIeIe[WZZU`@@J@@_iB@bUP","dk^H`NLIgHhheDUfzU`@@J@@_iB@bUP"]}]},{"from":7.3044125,"to":7.4355875000000005,"integration":1,"signals":[{"delta":7.37,"nbAtoms":1,"multiplicity":"dd","atoms":[19],"diaIDs":["dk^H`EPIeInUm^GSj@@@BHhA~dHBIU@"],"js":[{"coupling":8.21,"multiplicity":"d"},{"coupling":4.26,"multiplicity":"d"}]}]},{"from":7.6067625,"to":7.83,"integration":2,"signals":[{"delta":7.67,"nbAtoms":1,"multiplicity":"dd","atoms":[16],"diaIDs":["dk^H`IDIeIfUWV{S`HH@@@_iB@bUP"],"js":[{"coupling":1.9,"multiplicity":"d"},{"coupling":8.69,"multiplicity":"d"}]},{"delta":7.78,"nbAtoms":1,"multiplicity":"s","atoms":[15],"diaIDs":["dk^H`BLIgHhhdhdVF]`@@b@@_iB@bUP"]}]},{"from":7.979137499999999,"to":8.17145,"integration":2,"signals":[{"delta":8.04,"nbAtoms":1,"multiplicity":"d","atoms":[17],"diaIDs":["dk^H`AtIeIfYgVeS`@`H@@_iB@bUP"],"js":[{"coupling":8.69,"multiplicity":"d"}]},{"delta":8.11,"nbAtoms":1,"multiplicity":"dd","atoms":[18],"diaIDs":["dk^H`EPIeInUm^GSj@@@BHhA~dHBIU@"],"js":[{"coupling":8.21,"multiplicity":"d"},{"coupling":0.95,"multiplicity":"d"}]}]},{"from":8.7725,"to":8.8875,"integration":1,"signals":[{"delta":8.83,"nbAtoms":1,"multiplicity":"dd","atoms":[20],"diaIDs":["dk^H`E`IeIVUm^GSj@@@@@_iB@bUP"],"js":[{"coupling":4.26,"multiplicity":"d"},{"coupling":1.74,"multiplicity":"d"}]}]}],"meta":{"mw":159.18746,"mf":"C10H9NO","em":159.068414,"unsaturation":7,"rn":"100516-88-9","mfcd":"MFCD03789621","mpLow":"79","mpHigh":"80"}},{"smiles":"N=2(C1(=C(C=C(C=C1)Br)C=CC=2))","solvent":"CDCl3","nucleus":"1H","names":["6-bromoquinoline"],"ocl":{"idCode":"dmN@`ACDRYVuiiV@@@@@@","coordinates":"!BbKvH?Oz?rGvH_[y?R@HhO\\a}r@H"},"jcampURL":"./jcamp/160594.jdx","ranges":[{"from":7.3442125,"to":7.4757875,"integration":1,"signals":[{"delta":7.41,"nbAtoms":1,"multiplicity":"dd","atoms":[15],"diaIDs":["dcn@PNBYwDrJJIQEMtk@@@P@C}HPDRj@"],"js":[{"coupling":4.26,"multiplicity":"d"},{"coupling":8.37,"multiplicity":"d"}]}]},{"from":7.7061874999999995,"to":7.8338125,"integration":1,"signals":[{"delta":7.77,"nbAtoms":1,"multiplicity":"dd","atoms":[12],"diaIDs":["dcn@PBBYWDRYeYVF]`@@`@A~dHBIU@"],"js":[{"coupling":2.05,"multiplicity":"d"},{"coupling":9,"multiplicity":"d"}]}]},{"from":7.9070375,"to":8.1122375,"integration":3,"signals":[{"delta":7.96,"nbAtoms":1,"multiplicity":"d","atoms":[11],"diaIDs":["dcn@PIBYKDRYfuvE]``@@@A~dHBIU@"],"js":[{"coupling":2.37,"multiplicity":"d"}]},{"delta":7.97,"nbAtoms":1,"multiplicity":"d","atoms":[13],"diaIDs":["dcn@PABYKDRYgUVy]``@@@A~dHBIU@"],"js":[{"coupling":9,"multiplicity":"d"}]},{"delta":8.05,"nbAtoms":1,"multiplicity":"dd","atoms":[14],"diaIDs":["dcn@PDBYwDRYVuzZU`@@H@A~dHBIU@"],"js":[{"coupling":8.37,"multiplicity":"d"},{"coupling":1.42,"multiplicity":"d"}]}]},{"from":8.8528875,"to":8.9671125,"integration":1,"signals":[{"delta":8.91,"nbAtoms":1,"multiplicity":"dd","atoms":[16],"diaIDs":["dcn@PBBYwDRYUUZZU`@@H@A~dHBIU@"],"js":[{"coupling":1.58,"multiplicity":"d"},{"coupling":4.11,"multiplicity":"d"}]}]}],"meta":{"mw":208.05764,"mf":"C9H6NBr","em":206.96836,"unsaturation":7}},{"smiles":"C1(=CN=C2(C=CC(=CC2(=C1))CNC))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-(quinolin-6-ylmethyl)amine","N-Methyl-N-(chinolin-6-ylmethyl)-amin"],"ocl":{"idCode":"dk]@@@wIEDhlTjxY@@@j@@@","coordinates":"!BM?qH@ox@mww~@C_|b@Jw?K]}M?rwo[_|"},"jcampURL":"./jcamp/160600.jdx","ranges":[{"from":2.4400000000000004,"to":2.54,"integration":3,"signals":[{"delta":2.49,"nbAtoms":3,"multiplicity":"s","atoms":[22,23,24],"diaIDs":["dg}@`DtIeIUe[TYNzh@@@@A~dHBIU@"]}]},{"from":3.8800000000000003,"to":3.98,"integration":2,"signals":[{"delta":3.93,"nbAtoms":2,"multiplicity":"s","atoms":[19,20],"diaIDs":["dg}@`DtIeIem[TYNzh@@@Hb`GzP`HeT"]}]},{"from":7.3044125,"to":7.4355875000000005,"integration":1,"signals":[{"delta":7.37,"nbAtoms":1,"multiplicity":"dd","atoms":[15],"diaIDs":["dg}@`NLIgHhheDUdwRl@@AT@@RDADj`"],"js":[{"coupling":8.21,"multiplicity":"d"},{"coupling":4.26,"multiplicity":"d"}]}]},{"from":7.6067625,"to":7.78,"integration":2,"signals":[{"delta":7.67,"nbAtoms":1,"multiplicity":"dd","atoms":[18],"diaIDs":["dg}@`AtIgHhhhhlbtj\\@DAD@@RDADj`"],"js":[{"coupling":1.9,"multiplicity":"d"},{"coupling":8.69,"multiplicity":"d"}]},{"delta":7.73,"nbAtoms":1,"multiplicity":"s","atoms":[16],"diaIDs":["dg}@`BLIgHhhdhd\\psl@@DT@@RDADj`"]}]},{"from":7.999137500000001,"to":8.1712625,"integration":2,"signals":[{"delta":8.06,"nbAtoms":1,"multiplicity":"d","atoms":[14],"diaIDs":["dg}@`DLIeIe[WVfeX@@Bh@A~dHBIU@"],"js":[{"coupling":8.69,"multiplicity":"d"}]},{"delta":8.11,"nbAtoms":1,"multiplicity":"dd","atoms":[17],"diaIDs":["dg}@`AdIeIfUUUnNxBBB@@A~dHBIU@"],"js":[{"coupling":8.06,"multiplicity":"d"},{"coupling":0.95,"multiplicity":"d"}]}]},{"from":8.8125,"to":8.927499999999998,"integration":1,"signals":[{"delta":8.87,"nbAtoms":1,"multiplicity":"dd","atoms":[13],"diaIDs":["dg}@`BLIeIeUUvfeX@@Bh@A~dHBIU@"],"js":[{"coupling":1.74,"multiplicity":"d"},{"coupling":4.26,"multiplicity":"d"}]}]}],"meta":{"mw":172.23028,"mf":"C11H12N2","em":172.100048,"unsaturation":7,"rn":"179873-36-0","mfcd":"MFCD06738897","bpLow":"120","bpPressure":0.53}},{"smiles":"Br.C=2(C=1(C(=CC=CC=1)C(=NC=2)CBr))","solvent":"CDCl3","nucleus":"1H","names":["1-(bromomethyl)isoquinoline","hydrobromide","1-(bromomethyl)isoquinoline hydrobromide","1-(Brommethyl)-isochinolin Hydrobromid"],"ocl":{"idCode":"dkn@PLCDODRVVUqaWZ@@@@@@","coordinates":"!BROvH@ha}_`BH@d`BMpK~@Oy@?hCW@k{v"},"jcampURL":"./jcamp/160606.jdx","meta":{"mw":302.99646,"mf":"C10H9NBr2","em":300.910171,"unsaturation":6,"rn":"337508-56-2","mfcd":"MFCD03086096","mpLow":"210"}},{"smiles":"S1(C=2(N=CC=CC=2(C=C1(CNC))))","solvent":"DMSO","nucleus":"1H","names":["N-methyl-N-(thieno[2,3-b]pyridin-2-ylmethyl)amine"],"ocl":{"idCode":"dcm@`Ld@aJYewJaV`XHh@@","coordinates":"!BZLpWs@AYE\\CjpE?eEO`T^OlTyTA_yP"},"jcampURL":"./jcamp/160612.jdx","ranges":[{"from":2.2800000000000002,"to":2.38,"integration":3,"signals":[{"delta":2.33,"nbAtoms":3,"multiplicity":"s","atoms":[19,20,21],"diaIDs":["dk]@PDdIf`aIUeU^GSjih@@@_iB@bUP"]}]},{"from":3.93,"to":4.03,"integration":2,"signals":[{"delta":3.98,"nbAtoms":2,"multiplicity":"s","atoms":[13,14],"diaIDs":["dk]@PAtIg`cHhheETfGi`HajH@_iB@bUP","dk]@PBtIdPaIeU]ZXY`@ijH@_iB@bUP"]}]},{"from":7.23,"to":7.4356,"integration":2,"signals":[{"delta":7.28,"nbAtoms":1,"multiplicity":"s","atoms":[12],"diaIDs":["dk]@PATIe`aIfY]rZ]iB`b`@_iB@bUP"]},{"delta":7.37,"nbAtoms":1,"multiplicity":"dd","atoms":[18],"diaIDs":["dk]@PHdIf`aIgeU^GSjih@@@_iB@bUP"],"js":[{"coupling":4.58,"multiplicity":"d"},{"coupling":7.9,"multiplicity":"d"}]}]},{"from":8.06835,"to":8.191650000000001,"integration":1,"signals":[{"delta":8.13,"nbAtoms":1,"multiplicity":"dd","atoms":[16],"diaIDs":["dk]@PDdIf`aIemU^GSjih@BHhA~dHBIU@"],"js":[{"coupling":1.42,"multiplicity":"d"},{"coupling":7.9,"multiplicity":"d"}]}]},{"from":8.4121,"to":8.5279,"integration":1,"signals":[{"delta":8.47,"nbAtoms":1,"multiplicity":"dd","atoms":[15],"diaIDs":["dk]@PDtIe`aIe[WZxY`BJjD@_iB@bUP"],"js":[{"coupling":1.58,"multiplicity":"d"},{"coupling":4.74,"multiplicity":"d"}]}]}],"meta":{"mw":178.2584,"mf":"C9H10N2S","em":178.056468,"unsaturation":null}},{"smiles":"S1(C(=C(C)N=C1(C))S(Cl)(=O)=O)","solvent":"CDCl3","nucleus":"1H","names":["2,4-dimethyl-1,3-thiazole-5-sulfonyl","chloride"],"ocl":{"idCode":"dmvDpAS@bHBJBLbdLRbxYZZi@@","coordinates":"!BABm|Ms]}XAhXd~i`FJp@?eLXXFT"},"jcampURL":"./jcamp/160618.jdx","meta":{"mw":211.69264,"mf":"C5H6NO2ClS2","em":210.952846,"unsaturation":null}},{"smiles":"S1(C(C)=NC(C)=C1(C=O))","solvent":"CDCl3","nucleus":"1H","names":["2,4-dimethyl-1,3-thiazole-5-carbaldehyde"],"ocl":{"idCode":"difH`JD@aJYerjYi`@","coordinates":"!BuxsHcFh@oqTU@H@Ul|aGY@"},"jcampURL":"./jcamp/160624.jdx","meta":{"mw":141.19358,"mf":"C6H7NOS","em":141.024834,"unsaturation":null}},{"smiles":"S(=O)(=O)(O)O.C1(=CC(=CC=C1)N)(B(O)O)","solvent":"DMSO","nucleus":"1H","names":["3-Aminobenzeneboronic","acid","hemisulfate"],"ocl":{"idCode":"do^FPKaLJn@HZ`rRPMSQIPwVj`B@@@","coordinates":"!BfzQdiFP[FqmJi`F?]{vH@xbB@W}H@tc}B@K~_p"},"jcampURL":"./jcamp/160630.jdx","meta":{"mw":235.0234,"mf":"C6H10NO6BS","em":235.032189,"unsaturation":null}},{"smiles":"S1(C(C)=NC(C)=C1(Br))","solvent":"CDCl3","nucleus":"1H","names":["5-bromo-2,4-dimethyl-1,3-thiazole","5-Brom-2,4-dimethyl-1,3-thiazol"],"ocl":{"idCode":"daF@PJCDPHRYYJjZi@@","coordinates":"!BXAhXd~i`FJp@?eLXXFT"},"jcampURL":"./jcamp/160637.jdx","meta":{"mw":192.07964,"mf":"C5H6NBrS","em":190.94043,"unsaturation":null,"rn":"28599-52-2","mfcd":"MFCD03086099","mpLow":"153","mpHigh":"155"}},{"smiles":"C=1(N=NC=CN=1)(N)","solvent":"DMSO","nucleus":"1H","names":["1,2,4-triazin-3-amine","1,2,4-Triazin-3-amin"],"ocl":{"idCode":"gOr@ACTiYK@H@@","coordinates":"!BRGw~@L`BR@KW@oy@"},"jcampURL":"./jcamp/160643.jdx","ranges":[{"from":7.140000000000001,"to":7.24,"integration":2,"signals":[{"delta":7.19,"nbAtoms":2,"multiplicity":"s","atoms":[8,9],"diaIDs":["daD``HpjBYRVU[j@@@GzP`HeT","daD``DJnBYRYWih@H@GzP`HeT"]}]},{"from":8.1472375,"to":8.2527625,"integration":1,"signals":[{"delta":8.2,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":2.21,"multiplicity":"d"}]}]},{"from":8.4870375,"to":8.592962499999999,"integration":1,"signals":[{"delta":8.54,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":2.37,"multiplicity":"d"}]}]}],"meta":{"mw":96.09276,"mf":"C3H4N4","em":96.043596,"unsaturation":4,"rn":"1120-99-6","mfcd":"MFCD00006459","mpLow":"175","mpHigh":"177"}},{"smiles":"C2(=C(C=CC=1(N=CSC=12))S(Cl)(=O)=O)","solvent":"CDCl3","nucleus":"1H","names":["1,3-benzothiazole-6-sulfonyl","chloride"],"ocl":{"idCode":"dk^DpCS@bHBIBLbdLRTrE]NV@HhP@","coordinates":"!BRGvdF}]}R@JH__x@R@IH@nAe?hBlfN@Z"},"jcampURL":"./jcamp/160649.jdx","meta":{"mw":233.69876,"mf":"C7H4NO2ClS2","em":232.937196,"unsaturation":null}},{"smiles":"C=1(C=2(SC=NC=2(C=CC=1(N))))","solvent":"DMSO","nucleus":"1H","names":["1,3-benzothiazol-6-amine","1,3-Benzothiazol-6-amin"],"ocl":{"idCode":"deu@`Jd@aJYW\\kahDB`@@","coordinates":"!BGqhlFOx@mwuSfK]|]pJw_[]}"},"jcampURL":"./jcamp/160655.jdx","ranges":[{"from":5.36,"to":5.46,"integration":2,"signals":[{"delta":5.41,"nbAtoms":2,"multiplicity":"s","atoms":[14,15],"diaIDs":["dmM@PHTIg`aIYVuaeZ@HhPA~dHBIU@"]}]},{"from":6.736375,"to":6.863625,"integration":1,"signals":[{"delta":6.8,"nbAtoms":1,"multiplicity":"dd","atoms":[13],"diaIDs":["dmM@PLTIe@aIeUTjFZZ@H@A~dHBIU@"],"js":[{"coupling":2.21,"multiplicity":"d"},{"coupling":8.69,"multiplicity":"d"}]}]},{"from":7.0572375,"to":7.1627625,"integration":1,"signals":[{"delta":7.11,"nbAtoms":1,"multiplicity":"d","atoms":[11],"diaIDs":["dmM@PBDIfPaIf]UneXHBd`A~dHBIU@"],"js":[{"coupling":2.21,"multiplicity":"d"}]}]},{"from":7.6491375,"to":7.7708625,"integration":1,"signals":[{"delta":7.71,"nbAtoms":1,"multiplicity":"d","atoms":[12],"diaIDs":["dmM@PBTIdPaIfUeixXHFH`A~dHBIU@"],"js":[{"coupling":8.69,"multiplicity":"d"}]}]},{"from":8.819999999999999,"to":8.92,"integration":1,"signals":[{"delta":8.87,"nbAtoms":1,"multiplicity":"s","atoms":[10],"diaIDs":["dmM@PBTIe`aIf[WaeXH`hPA~dHBIU@"]}]}],"meta":{"mw":150.20464,"mf":"C7H6N2S","em":150.025168,"unsaturation":null,"rn":"533-30-2","mfcd":"MFCD00015461","mpLow":"89","mpHigh":"90"}},{"smiles":"C=1(C(F)=CC=CC=1CN)","solvent":"CDCl3","nucleus":"1H","names":["3-fluorobenzylamine"],"ocl":{"idCode":"dif@`ABPrJIJFf`@h@@","coordinates":"!BMwvw@oy?uwvw__y?mpJw?P"},"jcampURL":"./jcamp/160661.jdx","meta":{"mw":125.14552,"mf":"C7H8NF","em":125.064077,"unsaturation":4}},{"smiles":"Cl.C1(=CC=C2(SC(=NC2(=C1))CN))","solvent":"DMSO","nucleus":"1H","names":["1,3-benzothiazol-2-ylmethylamine","hydrochloride","1,3-benzothiazol-2-ylmethylamine hydrochloride","1,3-Benzothiazol-2-ylmethylamin Hydrochlorid"],"ocl":{"idCode":"dcM@PFTHb@aAfY]Iiv`XH`@@","coordinates":"!BUiyhSI_LE\\@@fQk@WqVT^IQxAyP@fP"},"jcampURL":"./jcamp/160667.jdx","meta":{"mw":200.69246,"mf":"C8H9N2ClS","em":200.017495,"unsaturation":null,"rn":"29198-41-2","mfcd":"MFCD03783535","mpLow":"257","mpHigh":"260"}},{"smiles":"C12(C(C(C)(C)C(C1)CC2=O)C)","solvent":"CDCl3","nucleus":"1H","names":["5,5,6-trimethylbicyclo[2.2.1]heptan-2-one"],"ocl":{"idCode":"dmLH@@rJJIPrf[fjjj`@","coordinates":"!BbGuH@oy?BGv|Otc}?g}H@hC~?g|"},"jcampURL":"./jcamp/160685.jdx","meta":{"mw":152.23604,"mf":"C10H16O","em":152.120115,"unsaturation":3}},{"smiles":"C12(CC3(CC(C1)CC(C2)C3))(CCC(=O)O)","solvent":"DMSO","nucleus":"1H","names":["3-(1-adamantyl)propanoic","acid"],"ocl":{"idCode":"foQ@`@@HR[VeVUFu[Sfjjjjj@@","coordinates":"!B@X^k}]PMUOKTCVqU?mPB_~pj[Bi|ho{TSF_bFp"},"jcampURL":"./jcamp/160691.jdx","meta":{"mw":208.2998,"mf":"C13H20O2","em":208.14633,"unsaturation":4}},{"smiles":"O1(N=C(C)C(=C1(C))C(Cl)=O)","solvent":"CDCl3","nucleus":"1H","names":["3,5-dimethylisoxazole-4-carbonyl","chloride","3,5-dimethylisoxazole-4-carbonyl chloride","3,5-Dimethylisoxazol-4-carbonylchlorid"],"ocl":{"idCode":"deVD`AQ`bDfyfXYfih@@","coordinates":"!B`D{RtBqgyQ|@?abSGvWjGrpX"},"jcampURL":"./jcamp/160697.jdx","meta":{"mw":159.57164,"mf":"C6H6NO2Cl","em":159.008706,"unsaturation":4,"rn":"31301-45-8","mfcd":"MFCD00052555","bpLow":"100","bpPressure":15}},{"smiles":"O1(C(=C(S(=O)(=O)Cl)C=C1C)C(F)(F)F)","solvent":"CDCl3","nucleus":"1H","names":["5-methyl-2-(trifluoromethyl)-3-furansulfonyl","chloride","5-methyl-2-(trifluoromethyl)-3-furansulfonyl chloride","5-Methyl-2-(trifluormethyl)-3-furansulfonsäurechlorid"],"ocl":{"idCode":"dg\\LhDs`bHBEdMdCdLbdLTVdWSKMSUP@@","coordinates":"!Bb@HH?IldkF_eGpC~zEL_y^h_g?f_`ktwXNT"},"jcampURL":"./jcamp/160703.jdx","meta":{"mw":248.60776,"mf":"C6H4O3ClF3S","em":247.952176,"unsaturation":null,"rn":"306935-02-4","mfcd":"MFCD02677699","bpLow":"44","bpHigh":46,"bpPressure":1}},{"smiles":"C1(=C2(C(=CC=C1(CN))OCC2)).Cl","solvent":"DMSO","nucleus":"1H","names":["2,3-dihydrobenzo[b]furan-5-ylmethylamine","hydrochloride","2,3-dihydrobenzo[b]furan-5-ylmethylamine hydrochloride","2,3-Dihydrobenzo[b]furan-5-ylmethylamin Hydrochlorid","2,3-dihydrobenzo£b]furan-5-ylmethylamine hydrochloride"],"ocl":{"idCode":"dcNH`M`HaAfU}Iaf``J`@@","coordinates":"!Bm@T_FjpX@PBO@uNXCwqw_G\\C]wpO@p"},"jcampURL":"./jcamp/160709.jdx","meta":{"mw":185.65328,"mf":"C9H12NOCl","em":185.060741,"unsaturation":4,"rn":"635309-62-5","mfcd":"MFCD03659695","mpLow":"249","mpHigh":"250"}},{"smiles":"O1(C(C)=CC(=C1(C))CN)","solvent":"CDCl3","nucleus":"1H","names":["(2,5-dimethyl-3-furyl)methylamine"],"ocl":{"idCode":"difH@ACIEEE\\jfZh@@","coordinates":"!ByrshKNj`G~WehFCeTqa?LP"},"jcampURL":"./jcamp/160715.jdx","meta":{"mw":125.17034,"mf":"C7H11NO","em":125.084064,"unsaturation":3}},{"smiles":"C1(OC2(=CC=CC=C2(OC1)))(C(=O)Cl)","solvent":"CDCl3","nucleus":"1H","names":["2,3-dihydro-1,4-benzodioxine-2-carbonyl","chloride"],"ocl":{"idCode":"dk\\L`DK`bDfyVux]NZj@B@@","coordinates":"!Bb@K~PLa}R@K~_xa}RGw~_|`BrGuH?T`B"},"jcampURL":"./jcamp/160721.jdx","meta":{"mw":198.60458,"mf":"C9H7O3Cl","em":198.008372,"unsaturation":6}},{"smiles":"C2(=C1(C(COCO1)=CC(=C2)F))(C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["6-fluoro-4H-1,3-benzodioxine-8-carboxylic","acid","6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid","6-Fluor-4H-1,3-benzodioxin-8-carbonsäure"],"ocl":{"idCode":"dg|B`IWSBPRYVUeicn@BijH@@","coordinates":"!Bb@K~@La}r@HH@`a}?`BH_Xa|b@Jw`l`Br@L"},"jcampURL":"./jcamp/160727.jdx","meta":{"mw":198.14858,"mf":"C9H7O4F","em":198.032838,"unsaturation":6,"rn":"321309-28-8","mfcd":"MFCD02681981","mpLow":"180","mpHigh":"182"}},{"smiles":"Cl.Cl.C2(C1(=CC=C(CN)S1))(=NC=CC=C2)","solvent":"DMSO","nucleus":"1H","names":["[5-(2-pyridinyl)-2-thienyl]methylamine","dihydrochloride"],"ocl":{"idCode":"do]@pItHbHa@c@MEEEBefzwjVB@`@@","coordinates":"!B@SDBrQ`lYrqH@~U`FfB_AX`B@[~[iDc}ROtA_p"},"jcampURL":"./jcamp/160733.jdx","meta":{"mw":263.19128,"mf":"C10H12N2Cl2S","em":262.009822,"unsaturation":null}},{"smiles":"S1(N=NC(C)=C1(C(=O)O))","solvent":"DMSO","nucleus":"1H","names":["4-methyl-1,2,3-thiadiazole-5-carboxylic","acid","4-methyl-1,2,3-thiadiazole-5-carboxylic acid","4-Methyl-1,2,3-thiadiazol-5-carbonsäure"],"ocl":{"idCode":"dieD`Hsa@HRemlJeih@@","coordinates":"!BZLpWsNW@zlA_y]MhVW|GE@"},"jcampURL":"./jcamp/160739.jdx","meta":{"mw":144.15376,"mf":"C4H4N2O2S","em":143.999348,"unsaturation":null,"rn":"18212-21-0","mfcd":"MFCD00173830","mpLow":"166","mpHigh":"169"}},{"smiles":"C=1(N(C=CC=1)C)(C(=O)O)","solvent":"DMSO","nucleus":"1H","names":["1-methyl-1H-pyrrole-2-carboxylic","acid"],"ocl":{"idCode":"difD@BADfyeaZfi@@","coordinates":"!B?fq}VgqZ@bTA[@IZ@QL@_`"},"jcampURL":"./jcamp/160745.jdx","meta":{"mw":125.12658,"mf":"C6H7NO2","em":125.047679,"unsaturation":4}},{"smiles":"N1(C=CC=C1(CN))(C)","solvent":"CDCl3","nucleus":"1H","names":["(1-methyl-1H-pyrrol-2-yl)methylamine","(1-Methyl-1H-pyrrol-2-yl)methylamin"],"ocl":{"idCode":"daE@@@{IHhbSULt@@","coordinates":"!BYzpXkOy?zf@_Y^U`^uP"},"jcampURL":"./jcamp/160751.jdx","meta":{"mw":110.1594,"mf":"C6H10N2","em":110.084398,"unsaturation":3,"rn":"69807-81-4","mfcd":"MFCD02677708","bpLow":"58","bpHigh":62,"bpPressure":0.8}},{"smiles":"C1(=CC=C2(N(C(=NC2(=C1))CBr)C)).Br","solvent":"TFA","nucleus":"1H","names":["2-(bromomethyl)-1-methyl-1H-benzimidazole","hydrobromide","2-(bromomethyl)-1-methyl-1H-benzimidazole hydrobromide","2-(Brommethyl)-1-methyl-1H-benzimidazol Hydrobromid"],"ocl":{"idCode":"dkm@PLHLP|QIYY]JY]ij`@@@","coordinates":"!BaJm`Fnj`FEL@@Qbl@W}TaDBYpIeTaCyE"},"jcampURL":"./jcamp/160757.jdx","meta":{"mw":306.0004,"mf":"C9H10N2Br2","em":303.92107,"unsaturation":5,"rn":"934570-40-8","mfcd":"MFCD09702343","mpLow":"170"}},{"smiles":"C(C1(=NC=CC=C1))(=O)O","solvent":"DMSO","nucleus":"1H","names":["2-pyridinecarboxylic","acid","2-pyridinecarboxylic acid","2-Pyridincarbonsäure","2-Pyridinecarboxylic acid","Pyridin-2-carbonsäure"],"ocl":{"idCode":"difD@BADfyWaZ@@@@","coordinates":"!B?`Bw?@c|ROw~@Hc|ROs~@@"},"jcampURL":"./jcamp/160763.jdx","meta":{"mw":123.1107,"mf":"C6H5NO2","em":123.032029,"unsaturation":5,"rn":"98-98-6","mfcd":"MFCD00006293","mpLow":"136","mpHigh":"139"}},{"smiles":"C(C1(=CC2(=CC=CN=C2(C=C1))))(=O)O","solvent":"DMSO","nucleus":"1H","names":["quinoline-6-carboxylic","acid","quinoline-6-carboxylic acid","Chinolin-6-carbonsäure"],"ocl":{"idCode":"dk^D@EADfyVux]Mh@@@@@","coordinates":"!B?k~w_\\`CbHK~_|a}RGw~ox`Bb@OH@|`B"},"jcampURL":"./jcamp/160770.jdx","meta":{"mw":173.17058,"mf":"C10H7NO2","em":173.047679,"unsaturation":8,"rn":"10349-57-2","mfcd":"MFCD00047613","mpLow":"293","mpHigh":"294"}},{"smiles":"C=2(C(=O)O)(C1(=C(C=CC=C1)N=CC=2))","solvent":"DMSO","nucleus":"1H","names":["quinoline-4-carboxylic","acid","quinoline-4-carboxylic acid","Chinolin-4-carbonsäure"],"ocl":{"idCode":"dk^D@IALbfbbTQF]Mh@@@@@","coordinates":"!Buwvw@oy?BGwW?_y?R@K~o{]}RGvH_Xc|"},"jcampURL":"./jcamp/160776.jdx","meta":{"mw":173.17058,"mf":"C10H7NO2","em":173.047679,"unsaturation":8,"rn":"486-74-8","mfcd":"MFCD00006782","mpLow":"253","mpHigh":"257"}},{"smiles":"N1(C(C=O)=NC=C1)","solvent":"DMSO","nucleus":"1H","names":["1H-imidazole-2-carbaldehyde"],"ocl":{"idCode":"gOu@LPdlm[MR@@","coordinates":"!BABm`Fni`FIL@?abl"},"jcampURL":"./jcamp/160782.jdx","meta":{"mw":96.08876,"mf":"C4H4N2O","em":96.032363,"unsaturation":4}},{"smiles":"O1(C(=C(N=C1)C(O)=O)C2(=CC=CC=C2))","solvent":"DMSO","nucleus":"1H","names":["5-phenyl-1,3-oxazole-4-carboxylic","acid","5-phenyl-1,3-oxazole-4-carboxylic acid","5-Phenyl-1,3-oxazol-4-carbonsäure"],"ocl":{"idCode":"dg~L@BANrJZIPqIMqvuKP@P@@","coordinates":"!Bs\\~?LRqg@O{eG~h_FIL_YYg_nuP_YQ}e^uP"},"jcampURL":"./jcamp/160788.jdx","meta":{"mw":189.16958,"mf":"C10H7NO3","em":189.042594,"unsaturation":8,"rn":"99924-18-2","mfcd":"MFCD00105447","mpLow":"181"}},{"smiles":"O1(C(=C(N=C1)C(Cl)=O)C2(=CC=CC=C2))","solvent":"CDCl3","nucleus":"1H","names":["5-phenyl-1,3-oxazole-4-carbonyl","chloride"],"ocl":{"idCode":"dg~D`BS`bLbfbTLRS\\]sRt@D@@","coordinates":"!B`D{RtBqg@O{eG~h_FIL_YYg_nuP_YQ}e^uP"},"jcampURL":"./jcamp/160794.jdx","meta":{"mw":207.61564,"mf":"C10H6NO2Cl","em":207.008706,"unsaturation":8}},{"smiles":"O1(C(C(=O)Cl)=CC=N1)","solvent":"CDCl3","nucleus":"1H","names":["isoxazole-5-carbonyl","chloride","isoxazole-5-carbonyl chloride","Isoxazol-5-carbonylchlorid"],"ocl":{"idCode":"daFD`FP`bDfyVzZZP@","coordinates":"!BABnYwv@ZFIOjXAbl@Ox"},"jcampURL":"./jcamp/160800.jdx","meta":{"mw":131.51788,"mf":"C4H2NO2Cl","em":130.977406,"unsaturation":4,"rn":"62348-13-4","mfcd":"MFCD00067868","bpLow":"80","bpPressure":16,"ndLow":1.499}},{"smiles":"O1(C(C)=CC(C(Cl)=O)=N1)","solvent":"CDCl3","nucleus":"1H","names":["5-methylisoxazole-3-carbonyl","chloride","5-methylisoxazole-3-carbonyl chloride","5-Methylisoxazol-3-carbonylchlorid"],"ocl":{"idCode":"difD`BQ`bDfy]nfZZ@@","coordinates":"!B`D{RtBqgyQ|@?abSza}`YP"},"jcampURL":"./jcamp/160806.jdx","meta":{"mw":145.54476,"mf":"C5H4NO2Cl","em":144.993056,"unsaturation":4,"rn":"39499-34-8","mfcd":"MFCD00085127","bpLow":"104","bpHigh":107,"bpPressure":15}},{"smiles":"N1(C(=CC(=N1)C(Cl)=O)C)(C)","solvent":"CDCl3","nucleus":"1H","names":["1,5-dimethyl-1H-pyrazole-3-carbonyl","chloride","1,5-dimethyl-1H-pyrazole-3-carbonyl chloride","1,5-Dimethyl-1H-pyrazol-3-carbonylchlorid"],"ocl":{"idCode":"deUH`BY@bDfyU[iffh@@","coordinates":"!B`D{RtBqgyQ|@?abSza?~_vAe"},"jcampURL":"./jcamp/160812.jdx","meta":{"mw":158.58758,"mf":"C6H7N2OCl","em":158.02469,"unsaturation":4,"rn":"49783-84-8","mfcd":"MFCD03407950","mpLow":"73","mpHigh":"74"}},{"smiles":"C(OCC)(C=1(C=CC2(=C(C=1)N=CN2C)))=O","solvent":"CDCl3","nucleus":"1H","names":["ethyl","1-methyl-1H-benzimidazole-5-carboxylate","ethyl 1-methyl-1H-benzimidazole-5-carboxylate","1-Methyl-1H-benzimidazol-5-carbonsäureethylester"],"ocl":{"idCode":"foAP`@EV@aIee^wehufhHHZH@@","coordinates":"!B?iO}qPHe_Uk|VozS?\\TBi_pe@O{~D?xS@bU~Dp"},"jcampURL":"./jcamp/160818.jdx","meta":{"mw":204.22828,"mf":"C11H12N2O2","em":204.089878,"unsaturation":7,"rn":"53484-19-8","mfcd":"MFCD04501518","mpLow":"84","mpHigh":"85"}},{"smiles":"Cl.C(C1(=CC=C(C=C1)C=2(N=NSC=2)))N","solvent":"DMSO","nucleus":"1H","names":["4-(1,2,3-thiadiazol-4-yl)benzylamine","hydrochloride","4-(1,2,3-thiadiazol-4-yl)benzylamine hydrochloride","4-(1,2,3-Thiadiazol-4-yl)-benzylamin Hydrochlorid"],"ocl":{"idCode":"dg_@PDJpbHBDFWYWRi]iX@J`@@","coordinates":"!BfCI}JLl{gyfOLm]}MpI~Os^}m?tA_s]}MpH"},"jcampURL":"./jcamp/160824.jdx","meta":{"mw":227.7184,"mf":"C9H10N3ClS","em":227.028394,"unsaturation":null,"rn":"175205-49-9","mfcd":"MFCD02682075","mpLow":"94","mpHigh":"95"}},{"smiles":"C=3(C=C(C2(=NC=C(C(=O)OC1(=C(C(=C(C(=C1F)F)F)F)F))C=C2))C=CC=3)","solvent":"CDCl3","nucleus":"1H","names":["pentafluorophenyl","6-phenylnicotinate","pentafluorophenyl 6-phenylnicotinate","6-Phenylnicotinsäurepentafluorphenylester"],"ocl":{"idCode":"feg`b`HzlBPIHLdARBiAIf[ovyWYWddyGNBHbi`@`@@@@","coordinates":"!BbOw~_x`Bm?uH__z@RGw~ot`BbGqH?PF?mwvH?_z?b@JH_Ta}R@JH_T`B?g}H_Xa}?g|"},"jcampURL":"./jcamp/160830.jdx","meta":{"mw":365.25652,"mf":"C18H8NO2F5","em":365.047519,"unsaturation":13,"rn":"934570-41-9","mfcd":"MFCD09702345","mpLow":"113","mpHigh":"115"}},{"smiles":"C=1(C=CC(=CC=1)C=O)(C=2(C=CN(N=2)C))","solvent":"CDCl3","nucleus":"1H","names":["4-(1-methyl-1H-pyrazol-3-yl)benzaldehyde","4-(1-Methyl-1H-pyrazol-3-yl)-benzaldehyd"],"ocl":{"idCode":"dg}H@ItDee]eV{SX@Iib@@","coordinates":"!BRGuH@ha}?`AH@d`B?hAH@cAMShCTaBBfPCD"},"jcampURL":"./jcamp/160836.jdx","meta":{"mw":186.2134,"mf":"C11H10N2O","em":186.079313,"unsaturation":8,"rn":"179055-27-7","mfcd":"MFCD08669906","mpLow":"97.5","mpHigh":"99"}},{"smiles":"C1(=NN(C=C1)C)(C=2(C=CC(=CC=2)N=C=O))","solvent":"CDCl3","nucleus":"1H","names":["3-(4-isocyanatophenyl)-1-methyl-1H-pyrazole"],"ocl":{"idCode":"foAq@@DJLAIVUvUxHue`@ffH@@","coordinates":"!BR@K~`D`BbGw~@D`BR@K~@D`BxNU~`BrXxIj@@P"},"jcampURL":"./jcamp/160842.jdx","meta":{"mw":199.21246,"mf":"C11H9N3O","em":199.074562,"unsaturation":9}},{"smiles":"C=2(C=1(C=CN(N=1)C))(C=CC(=CC=2)CO)","solvent":"CDCl3","nucleus":"1H","names":["[4-(1-methyl-1H-pyrazol-3-yl)phenyl]methanol"],"ocl":{"idCode":"dg}H@ItDee]eV{Sh@Iib@@","coordinates":"!BRGuH@ha}?`AH@d`B?`AH@cAMShCTaBBfPCD"},"jcampURL":"./jcamp/160848.jdx","meta":{"mw":188.22928,"mf":"C11H12N2O","em":188.094963,"unsaturation":7}},{"smiles":"C=2(C=1(C=CN(N=1)C))(C=CC(=CC=2)CN)","solvent":"CDCl3","nucleus":"1H","names":["4-(1-methyl-1H-pyrazol-3-yl)benzylamine"],"ocl":{"idCode":"dg@@@b|dTTLrVVLnsU@AR@@","coordinates":"!BUHSOLgvH`CFw_Tx@?g|w@k]}mwvw@k]}?g|"},"jcampURL":"./jcamp/160854.jdx","meta":{"mw":187.24522,"mf":"C11H13N3","em":187.110947,"unsaturation":7}},{"smiles":"C=2(C=1(C=CN(N=1)C))(C=CC(=CC=2)C#N)","solvent":"CDCl3","nucleus":"1H","names":["4-(1-methyl-1H-pyrazol-3-yl)benzonitrile","4-(1-Methyl-1H-pyrazol-3-yl)-benzonitril"],"ocl":{"idCode":"dg@@@gTee]eV{Sx@Iib@@","coordinates":"!B?hAH@ha}?`AH@d`B?`AH@cAMShCTaBBfPCD"},"jcampURL":"./jcamp/160860.jdx","meta":{"mw":183.21346,"mf":"C11H9N3","em":183.079647,"unsaturation":9,"rn":"915707-41-4","mfcd":"MFCD09702350","mpLow":"146","mpHigh":"147"}},{"smiles":"C2(=CC=C(C(OC1(=C(C(=C(C(=C1F)F)F)F)F))=O)C=C2)(C3(=NN(C)C=C3))","solvent":"CDCl3","nucleus":"1H","names":["pentafluorophenyl","4-(1-methyl-1H-pyrazol-3-yl)benzoate","pentafluorophenyl 4-(1-methyl-1H-pyrazol-3-yl)benzoate","4-(1-Methyl-1H-pyrazol-3-yl)-benzoesäurepentafluorphenylester"],"ocl":{"idCode":"fegPb`J}uXD`RPYHBdERBSLw_mrnroIIst\\DQES@AMLD@@","coordinates":"!BJ@NAopaBmsth@sz@J@NAoxaBbLHh@xaBOd@h@xE?BDHh?\\bCBDHh@rx?tGH`N[Q{\\d|"},"jcampURL":"./jcamp/160866.jdx","meta":{"mw":368.26046,"mf":"C17H9N2O2F5","em":368.058418,"unsaturation":12,"rn":"915707-42-5","mfcd":"MFCD09702352","mpLow":"122.5","mpHigh":"124"}},{"smiles":"C=1(C=CC(=CC=1)CNC)(C=2(C=CN(N=2)C))","solvent":"DMSO","nucleus":"1H","names":["N-methyl-4-(1-methyl-1H-pyrazol-3-yl)benzylamine","N-Methyl-4-(1-methyl-1H-pyrazol-3-yl)-benzylamin"],"ocl":{"idCode":"foAp@@@PmdbbafRrVFJuMT@ER@@@","coordinates":"!BUHQOLgvH`CFw_Tx@?g|w@k]}mwvw@k]}mpJw_P"},"jcampURL":"./jcamp/160872.jdx","meta":{"mw":201.2721,"mf":"C12H15N3","em":201.126597,"unsaturation":7,"rn":"179873-47-3","mfcd":"MFCD09702353"}},{"smiles":"O1(C=2(C=CC=CC=2(CC1(C(=O)O))))","solvent":"DMSO","nucleus":"1H","names":["2,3-dihydro-1-benzofuran-2-carboxylic","acid"],"ocl":{"idCode":"dclL@@PdfyUUnWVjh@@@@","coordinates":"!BidA{UFCjFIOjhAbl@O{@fUPDUHQ@fP"},"jcampURL":"./jcamp/160878.jdx","meta":{"mw":164.15952,"mf":"C9H8O3","em":164.047345,"unsaturation":6}},{"smiles":"C=1(C2(=C(C=C(C=O)C=1)C=CS2))","solvent":"CDCl3","nucleus":"1H","names":["1-benzothiophene-5-carbaldehyde","1-Benzothiophen-5-carboxaldehyd"],"ocl":{"idCode":"dmLH`E@HRfU}rnF`PI`@@","coordinates":"!BgyjlF@D@M?wSfC^B]xJw_W\\Bmwt"},"jcampURL":"./jcamp/160884.jdx","meta":{"mw":162.21164,"mf":"C9H6OS","em":162.013935,"unsaturation":null,"rn":"10133-30-9","mfcd":"MFCD05663673","mpLow":"53","mpHigh":"54"}},{"smiles":"C=2(C=NN1(C=2(C=CC=C1)))(C(OCC)=O)","solvent":"CDCl3","nucleus":"1H","names":["ethyl","pyrazolo[1,5-a]pyridine-3-carboxylate","ethyl pyrazolo[1,5-a]pyridine-3-carboxylate","Pyrazolo[1,5-a]pyridin-3-carbonsäureethylester"],"ocl":{"idCode":"dg}D@ATDRYYYwESmjZieh@@","coordinates":"!BS\\~?LZrgsT}eGpC~osDXdt?Mza?QosF?S|t"},"jcampURL":"./jcamp/160890.jdx","meta":{"mw":190.2014,"mf":"C10H10N2O2","em":190.074228,"unsaturation":7,"rn":"16205-44-0","mfcd":"MFCD06411542"}},{"smiles":"C=1(C2(=C(C(=CC=1)C(O)=O)SC=C2))","solvent":"DMSO","nucleus":"1H","names":["benzo[b]thiophene-7-carboxylic","acid","benzo[b]thiophene-7-carboxylic acid","1-Benzothiophen-7-carbonsäure"],"ocl":{"idCode":"dclD`IT@aJYYyJav`XFH@@","coordinates":"!B{uklzK_}`XCSvK{[]xJw@kMu}MW~@@"},"jcampURL":"./jcamp/160896.jdx","meta":{"mw":178.21064,"mf":"C9H6O2S","em":178.00885,"unsaturation":null,"rn":"10134-98-2","mfcd":"MFCD08572208","mpLow":"176.5","mpHigh":"178.5"}},{"smiles":"C=1(C2(=C(C(=CC=1)C(Cl)=O)SC=C2))","solvent":"CDCl3","nucleus":"1H","names":["benzo[b]thiophene-7-carbonyl","chloride"],"ocl":{"idCode":"dclHPDBHXHR[fUaV]fBBHP@","coordinates":"!B||js]XGDb@Iw`n@e`XC~@NshmpHPj`"},"jcampURL":"./jcamp/160902.jdx","meta":{"mw":196.6567,"mf":"C9H5OClS","em":195.974962,"unsaturation":null}},{"smiles":"C=1(C2(=C(C(=CC=1)CO)SC=C2))","solvent":"CDCl3","nucleus":"1H","names":["benzo[b]thien-7-ylmethanol"],"ocl":{"idCode":"dmLH`E@HRfV]Jaf`RB`@@","coordinates":"!BGuilzK\\CPXCSVO^Boenw@ox@\\wT"},"jcampURL":"./jcamp/160908.jdx","meta":{"mw":164.22752,"mf":"C9H8OS","em":164.029585,"unsaturation":null}},{"smiles":"C=1(C2(=C(C(=CC=1)CN)SC=C2))","solvent":"CDCl3","nucleus":"1H","names":["benzo[b]thien-7-ylmethylamine"],"ocl":{"idCode":"dmN@`E@HRfV]Jaf`RB`@@","coordinates":"!BGuklzK\\CPXCSVO^B_enw@ox@lwT"},"jcampURL":"./jcamp/160914.jdx","meta":{"mw":163.24346,"mf":"C9H9NS","em":163.045569,"unsaturation":null}},{"smiles":"C1(=CC=CC2(=C1SC=C2))(C#N)","solvent":"CDCl3","nucleus":"1H","names":["benzo[b]thiophene-7-carbonitrile"],"ocl":{"idCode":"dmN@`I@HRfV]JaV`XL`@@","coordinates":"!B{qjlfK]}?hASFOz?MpHw@oz??`@"},"jcampURL":"./jcamp/160920.jdx","meta":{"mw":159.2117,"mf":"C9H5NS","em":159.014269,"unsaturation":null}},{"smiles":"C=1(C=C(C(=CC=1)C(O)=O)N2(CCN(CC2)C(=O)OC(C)(C)C))","solvent":"DMSO","nucleus":"1H","names":["2-[4-(tert-butoxycarbonyl)piperazino]benzoic","acid"],"ocl":{"idCode":"ff}PP@LF@cI\\bbTTbUrbbTVcIjuUUUA@q@@@","coordinates":"!B`[}H@{^}bHHw_HE?R@N~`B@Fm{uwoXE?]}twoHF?ohAwo[\\}bDKW_HF?"},"jcampURL":"./jcamp/160926.jdx","meta":{"mw":306.36068,"mf":"C16H22N2O4","em":306.157958,"unsaturation":7}},{"smiles":"C(C=2(C=CC(C=1(C=CN=CC=1))=CC=2))(=O)O","solvent":"DMSO","nucleus":"1H","names":["4-pyrid-4-ylbenzoic","acid","4-pyrid-4-ylbenzoic acid","4-Pyrid-4-ylbenzoesäure"],"ocl":{"idCode":"foA``@G@PdwJ{J|EYsP@P@@@@","coordinates":"!Bo`CW_@aBohCH@pbB|DIH@pbBr@M~@HaBBHJ~@@"},"jcampURL":"./jcamp/160932.jdx","meta":{"mw":199.20846,"mf":"C12H9NO2","em":199.063329,"unsaturation":9,"rn":"4385-76-6","mfcd":"MFCD04114574","mpLow":"300"}},{"smiles":"N1(CCN(CC1)C2(=CC(=CC=C2)CN))(C)","solvent":"CDCl3","nucleus":"1H","names":["1-[3-(4-methylpiperazin-1-yl)phenyl]methanamine"],"ocl":{"idCode":"foAp@@@J\\eSJkw|UKUPTDUP@@","coordinates":"!BMpLA`OB}]xJ~orb|RGpw@}^C|Ku~_{^BRGpw@p"},"jcampURL":"./jcamp/160938.jdx","meta":{"mw":205.30386,"mf":"C12H19N3","em":205.157897,"unsaturation":5}},{"smiles":"C2(=CC(=NC(N1(CCCC1))=C2)CBr)","solvent":"CDCl3","nucleus":"1H","names":["2-(bromomethyl)-6-pyrrolidin-1-ylpyridine","2-(Brommethyl)-6-pyrrolidin-1-ylpyridin"],"ocl":{"idCode":"dk]@`LxLQIYV{VGSh@bjH@@","coordinates":"!BMpK~`K\\BR@K~@Ox@u?qH@d}MtTCKaE|f"},"jcampURL":"./jcamp/160944.jdx","meta":{"mw":241.13122,"mf":"C10H13N2Br","em":240.026209,"unsaturation":5,"rn":"869901-04-2","mfcd":"MFCD09817465","mpLow":"69","mpHigh":"74"}},{"smiles":"C2(=CC(=NC(N1(CCCC1))=C2)CO)","solvent":"CDCl3","nucleus":"1H","names":["(6-pyrrolidin-1-ylpyrid-2-yl)methanol","(6-Pyrrolidin-1-ylpyrid-2-yl)-methanol"],"ocl":{"idCode":"dk]H@LxDee[mX]N`BJh`@","coordinates":"!BMpK~`K\\BR@K~@Ox@u?qH@d}MtTCKaE|f"},"jcampURL":"./jcamp/160950.jdx","meta":{"mw":178.23416,"mf":"C10H14N2O","em":178.110613,"unsaturation":5,"rn":"868755-48-0","mfcd":"MFCD09702357","mpLow":"44","mpHigh":"46.5"}},{"smiles":"C1(=NC(=NO1)C)(C=2(C=C(C=CC=2)C(O)=O))","solvent":"DMSO","nucleus":"1H","names":["3-(3-methyl-1,2,4-oxadiazol-5-yl)benzoic","acid"],"ocl":{"idCode":"foAQ`@MF@aRS\\k]orQkM@DSTH@@","coordinates":"!B?iO}q_pe?Mk~dpHe?BW|VozS?jpBIPC~?Ek|qP"},"jcampURL":"./jcamp/160956.jdx","meta":{"mw":204.18452,"mf":"C10H8N2O3","em":204.053493,"unsaturation":8}},{"smiles":"C1(=NC(=NO1)C)(C=2(C=C(C=CC=2)C(Cl)=O))","solvent":"CDCl3","nucleus":"1H","names":["3-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl","chloride"],"ocl":{"idCode":"foAPb@MFPhDPdwJw[|dZtpADuB@@","coordinates":"!B?Mk~kOpe?Mk~dpHe?BW|VozS?jpBIPC~?Ek|qP"},"jcampURL":"./jcamp/160962.jdx","meta":{"mw":222.63058,"mf":"C10H7N2O2Cl","em":222.019605,"unsaturation":8}},{"smiles":"C1(=NC(=NO1)C)(C2(=CC=CC(=C2)CBr))","solvent":"CDCl3","nucleus":"1H","names":["5-[3-(bromomethyl)phenyl]-3-methyl-1,2,4-oxadiazole","5-[3-(Brommethyl)-phenyl]-3-methyl-1,2,4-oxadiazol"],"ocl":{"idCode":"dg}H`EvPqDee[mvGSh@bZa@@","coordinates":"!B?Mk|I_sZ?iLBI_pe?Ek~d?zl@bT@?oqZ?LT"},"jcampURL":"./jcamp/160968.jdx","meta":{"mw":253.09846,"mf":"C10H9N2OBr","em":251.989824,"unsaturation":7,"rn":"926921-57-5","mfcd":"MFCD09817470","mpLow":"66","mpHigh":"67.5"}},{"smiles":"C1(=NC(=NO1)C)(C2(=CC=CC(=C2)CO))","solvent":"CDCl3","nucleus":"1H","names":["[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanol","[3-(3-Methyl-1,2,4-oxadiazol-5-yl)-phenyl]-methanol"],"ocl":{"idCode":"dg}D@HHKrQJKSIPxR{Rt@EP@@","coordinates":"!B@O{~d?zS@bW}I_sE_Uk~d?wE?RW~d?uZ?\\T"},"jcampURL":"./jcamp/160974.jdx","meta":{"mw":190.2014,"mf":"C10H10N2O2","em":190.074228,"unsaturation":7,"rn":"916766-84-2","mfcd":"MFCD09817471","mpLow":"85.5","mpHigh":"88.5"}},{"smiles":"N1(=C(ON=C1C)C=2(C=C(C(=O)OC)C=CC=2))","solvent":"CDCl3","nucleus":"1H","names":["methyl","3-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate"],"ocl":{"idCode":"f`qQ`@CV@cRSKZw[bUYsT@QMP`@@","coordinates":"!B?iO}IPHe?Uk|vozS@bW|I_qZ?iO~k@He@OxBfosE"},"jcampURL":"./jcamp/160980.jdx","meta":{"mw":218.2114,"mf":"C11H10N2O3","em":218.069143,"unsaturation":8}},{"smiles":"N1(=CC=C(C=C1)I)","solvent":"CDCl3","nucleus":"1H","names":["4-iodopyridine","4-Iodpyridin"],"ocl":{"idCode":"gOxHFJqIeZx@@@","coordinates":"!B@[}H?S]}?k?~_s]}"},"jcampURL":"./jcamp/160986.jdx","meta":{"mw":204.99376,"mf":"C5H4NI","em":204.938847,"unsaturation":4,"rn":"15854-87-2","mfcd":"MFCD02093937","mpLow":"92","mpHigh":"96"}},{"smiles":"O1(C(=CC=C1(C(F)(F)F))CBr)","solvent":"CDCl3","nucleus":"1H","names":["2-(bromomethyl)-5-(trifluoromethyl)furan","2-(Brommethyl)-5-(trifluormethyl)-furan"],"ocl":{"idCode":"dmtHHLCDFPfPVPRVUzijfji@@","coordinates":"!BABm`FabSzf@Xk@C~XFTDUJ[_G`@"},"jcampURL":"./jcamp/160992.jdx","meta":{"mw":228.99476,"mf":"C6H4OBrF3","em":227.93976,"unsaturation":3,"rn":"17515-77-4","mfcd":"MFCD03086219","bpLow":"38","bpHigh":39,"bpPressure":3}},{"smiles":"C2(=C(N=C1(N2(N=C(C=C1)Cl)))C(OCC)=O)","solvent":"DMSO","nucleus":"1H","names":["ethyl","6-chloroimidazo[1,2-b]pyridazine-2-carboxylate","ethyl 6-chloroimidazo[1,2-b]pyridazine-2-carboxylate","6-Chlorimidazo[1,2-b]pyridazin-2-carbonsäureethylester"],"ocl":{"idCode":"foApb@DDEhpHaIe[]mhpTiiiYjh@@","coordinates":"!BLPCOtn`lLX@q@A`lyrqehNj`TqcRTG|qTqa?LP"},"jcampURL":"./jcamp/160998.jdx","meta":{"mw":225.63452,"mf":"C9H8N3O2Cl","em":225.030504,"unsaturation":7,"rn":"64067-99-8","mfcd":"MFCD03086230","mpLow":"156","mpHigh":"157"}},{"smiles":"C(OC)(C=1(C=CC2(=C(C=1)N=CN2)))=O","solvent":"DMSO","nucleus":"1H","names":["methyl","1H-benzimidazole-5-carboxylate","methyl 1H-benzimidazole-5-carboxylate","1H-Benzimidazol-5-carbonsäuremethylester"],"ocl":{"idCode":"dk]D@ILDRY[VtUtvh@ab@@","coordinates":"!B?g~w?Xc}m?sH?Oz?bGvHo^@Z?k|li~Ae"},"jcampURL":"./jcamp/161004.jdx","meta":{"mw":176.17452,"mf":"C9H8N2O2","em":176.058578,"unsaturation":7,"rn":"26663-77-4","mfcd":"MFCD03407310","mpLow":"139","mpHigh":"143"}},{"smiles":"C=1(C2(=C(C=CN=1)OC=C2))(Cl)","solvent":"CDCl3","nucleus":"1H","names":["4-chlorofuro[3,2-c]pyridine","4-Chlorfuro[3,2-c]pyridin"],"ocl":{"idCode":"devH`DDHaIeeZxY`BIH@@","coordinates":"!BbJHhpuy@|BHHhiodW`@ipNKp"},"jcampURL":"./jcamp/161010.jdx","meta":{"mw":153.56776,"mf":"C7H4NOCl","em":152.998141,"unsaturation":6,"rn":"31270-80-1","mfcd":"MFCD02179768","mpLow":"41","mpHigh":"42"}},{"smiles":"S(C1(=CC(C(=O)OC)=CC=C1OC))(=O)(=O)Cl","solvent":"CDCl3","nucleus":"1H","names":["methyl","3-(chlorosulfonyl)-4-methoxybenzoate","methyl 3-(chlorosulfonyl)-4-methoxybenzoate","3-(Chlorsulfonyl)-4-methoxybenzoesäuremethylester"],"ocl":{"idCode":"f`aAQ@DXyYpHb@QdTabbRQfejVBBIh@@","coordinates":"!BROrH@m\\BbGw~_t`BM?uH_Ta}MxIH@d`B?hAH_T`B"},"jcampURL":"./jcamp/161016.jdx","meta":{"mw":264.68446,"mf":"C9H9O5ClS","em":263.985922,"unsaturation":null,"rn":"192323-12-9","mfcd":"MFCD03407355","mpLow":"126","mpHigh":"128"}},{"smiles":"C(C=1(C(C(=O)CBr)=CC=CC=1))(F)(F)F","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-1-[2-(trifluoromethyl)phenyl]-1-ethanone"],"ocl":{"idCode":"dg\\HHLCDvPNPnPRVyeZeZXBBh@@","coordinates":"!BjKthPg{@jGw~wrbBJKuWoZa}jHJG{Re?Gxh"},"jcampURL":"./jcamp/161022.jdx","meta":{"mw":267.04364,"mf":"C9H6OBrF3","em":265.95541,"unsaturation":5}},{"smiles":"S1(C(=NC(=C1C(=O)O)C)Br)","solvent":"DMSO","nucleus":"1H","names":["2-bromo-4-methyl-1,3-thiazole-5-carboxylic","acid","2-bromo-4-methyl-1,3-thiazole-5-carboxylic acid","2-Brom-4-methyl-1,3-thiazol-5-carbonsäure"],"ocl":{"idCode":"deVDPLFPqDBDfUVJjZid@@","coordinates":"!BGqigd~U`Yzq??a}eTqbYwwmT"},"jcampURL":"./jcamp/161028.jdx","meta":{"mw":222.06176,"mf":"C5H4NO2BrS","em":220.91461,"unsaturation":null,"rn":"40003-41-6","mfcd":"MFCD03822128","mpLow":"149","mpHigh":"153"}},{"smiles":"S1(C=NC(C)=C1(C(=O)O))","solvent":"DMSO","nucleus":"1H","names":["4-Methyl-1,3-thiazole-5-carboxylic","acid","4-Methyl-thiazole-5-carboxylic acid","4-Methylthiazol-5-carbonsäure","4-Methyl-1,3-thiazole-5-carboxylic acid"],"ocl":{"idCode":"difD`JxPBDie[JifZ@@","coordinates":"!BE|qhsNk@W~WepMMhVW|GE@"},"jcampURL":"./jcamp/161034.jdx","meta":{"mw":143.1657,"mf":"C5H5NO2S","em":143.004099,"unsaturation":null,"rn":"20485-41-0","mfcd":"MFCD00626872","mpLow":"287"}},{"smiles":"N1(=CC=C(C=C1)CNC)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-(4-pyridinylmethyl)amine","N-Methyl-N-(4-pyridylmethyl)-amin"],"ocl":{"idCode":"die@@@yJUuJ`@j@@","coordinates":"!BbHHw?Kx@_`@w?Gz@uwq~`@"},"jcampURL":"./jcamp/161041.jdx","meta":{"mw":122.1704,"mf":"C7H10N2","em":122.084398,"unsaturation":4,"rn":"6971-44-4","mfcd":"MFCD00066937","bpLow":"86","bpPressure":3}},{"smiles":"N1(=C(C=NC(=C1)Br)N)","solvent":"CDCl3","nucleus":"1H","names":["5-bromo-2-pyrazinamine","5-Brom-2-pyrazinamin"],"ocl":{"idCode":"daG@`Dk`qDfUzZ@B@@","coordinates":"!BMxHw__x@MpHw@ox@MpH"},"jcampURL":"./jcamp/161047.jdx","meta":{"mw":174.00076,"mf":"C4H4N3Br","em":172.958858,"unsaturation":4,"rn":"59489-71-3","mfcd":"MFCD00235015","mpLow":"105","mpHigh":"106"}},{"smiles":"N1(N=C(C=C1C2(=CC(=CC=C2)O))C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["5-(3-hydroxyphenyl)-1H-pyrazole-3-carboxylic","acid","5-(3-hydroxyphenyl)-1H-pyrazole-3-carboxylic acid","5-(3-Hydroxyphenyl)-1H-pyrazol-3-carbonsäure"],"ocl":{"idCode":"foAQ`@BL@brS\\nrlsagMML@Q@@@","coordinates":"!Bs\\~?LRqgyQ|@?abSza}`YXQTYm}`Y^CeaERfwp"},"jcampURL":"./jcamp/161053.jdx","meta":{"mw":204.18452,"mf":"C10H8N2O3","em":204.053493,"unsaturation":8,"rn":"690631-98-2","mfcd":"MFCD05664420","mpLow":"256","mpHigh":"257"}},{"smiles":"N1(CCC(CC1)CN)(C)","solvent":"CDCl3","nucleus":"1H","names":["(1-methyl-4-piperidinyl)methanamine","(1-Methyl-4-piperidinyl)-methanamin"],"ocl":{"idCode":"die@@@EJe}ijjj`@","coordinates":"!BM?sp``F?OdC~@D`B?hCW_@"},"jcampURL":"./jcamp/161059.jdx","meta":{"mw":128.21804,"mf":"C7H16N2","em":128.131348,"unsaturation":1,"rn":"7149-42-0","mfcd":"MFCD05022430","bpLow":"80","bpHigh":81,"bpPressure":20}},{"smiles":"N2(CC=1(C=C(CN)C=CC=1))(CCCCC2)","solvent":"CDCl3","nucleus":"1H","names":["3-piperidin-1-ylmethyl","benzylamine","3-piperidin-1-ylmethyl benzylamine","(3-Piperidin-1-ylmethyl)-benzylamin"],"ocl":{"idCode":"foAP@@@NrRIIZYJFgMFjj`@j@@@","coordinates":"!BbOs~o{\\BbOvH_[]}?k?W@oz?Mwtw__y?mpHw_P"},"jcampURL":"./jcamp/161065.jdx","meta":{"mw":204.3158,"mf":"C13H20N2","em":204.162648,"unsaturation":5,"rn":"91271-80-6","mfcd":"MFCD06408781"}},{"smiles":"O1(N=C(C(C(O)=O)=C1)C)","solvent":"DMSO","nucleus":"1H","names":["3-methyl-4-isoxazolecarboxylic","acid","3-methyl-4-isoxazolecarboxylic acid","3-Methyl-4-isoxazolcarbonsäure"],"ocl":{"idCode":"difL@FAAR[fVEjVh@@","coordinates":"!Bs\\~?LRqg@O{eG~h_KA`Xdp"},"jcampURL":"./jcamp/161071.jdx","meta":{"mw":127.0987,"mf":"C5H5NO3","em":127.026944,"unsaturation":4,"rn":"17153-20-7","mfcd":"MFCD01318161","mpLow":"183","mpHigh":"190"}},{"smiles":"N2(C=1(C(=CC=CN=1)CO))(CCCC2)","solvent":"CDCl3","nucleus":"1H","names":["[2-(1-pyrrolidinyl)-3-pyridinyl]methanol"],"ocl":{"idCode":"dk]H@JXLbTTRTJx]N`HJh`@","coordinates":"!BrDKH__y?RHIH_]^}RKuH`cG_csJ_fTo["},"jcampURL":"./jcamp/161077.jdx","meta":{"mw":178.23416,"mf":"C10H14N2O","em":178.110613,"unsaturation":5}},{"smiles":"O=C1(C2(=CC(=CC=C2(CCC1))Br))","solvent":"CDCl3","nucleus":"1H","names":["7-bromo-3,4-dihydro-1(2H)-naphthalenone","7-Brom-3,4-dihydro-1(2H)naphthalinon"],"ocl":{"idCode":"dclH`ACDRYVyzy]`BFh`@","coordinates":"!BlKvH_O{_RGtH?T`B?g~A@Hc}RGu~Op"},"jcampURL":"./jcamp/161083.jdx","meta":{"mw":225.08446,"mf":"C10H9OBr","em":223.983676,"unsaturation":6,"rn":"32281-97-3","mfcd":"MFCD02179287","mpLow":"78","mpHigh":"79"}},{"smiles":"N2(C1(=NC=CC=C1(C(O)=O)))(CCCC2)","solvent":"DMSO","nucleus":"1H","names":["2-(1-pyrrolidinyl)nicotinic","acid","2-(1-pyrrolidinyl)nicotinic acid","2-(1-Pyrrolidinyl)-nicotinsäure"],"ocl":{"idCode":"dg}D@FxDrJZJIJECIvtAAUD@@","coordinates":"!B@W|wo\\a}?g}H`dc}u{uH_X`Bl]}OLi~Yrsl"},"jcampURL":"./jcamp/161089.jdx","meta":{"mw":192.21728,"mf":"C10H12N2O2","em":192.089878,"unsaturation":6,"rn":"690632-36-1","mfcd":"MFCD05865128","mpLow":"150","mpHigh":"151"}},{"smiles":"C1(=CC=CC=C1)(C=2(NN=C(C=2)C(O)=O))","solvent":"DMSO","nucleus":"1H","names":["5-phenyl-1H-pyrazole-3-carboxylic","acid","5-phenyl-1H-pyrazole-3-carboxylic acid","3-Phenyl-1H-pyrazol-5-carbonsäure"],"ocl":{"idCode":"dg}D@BXDR[evU[cmii`@`@@","coordinates":"!BST|?LZrgYQ|@?ibSfa}`YXQTie}`Y^Aeim|"},"jcampURL":"./jcamp/161094.jdx","meta":{"mw":188.18552,"mf":"C10H8N2O2","em":188.058578,"unsaturation":8,"rn":"1134-49-2","mfcd":"MFCD05170017","mpLow":"250"}},{"smiles":"S(C=1(C(=CC=C(C=1)C)C))(=O)(=O)Cl","solvent":"CDCl3","nucleus":"1H","names":["2,5-dimethylbenzenesulfonyl","chloride","2,5-dimethylbenzenesulfonyl chloride","2,5-Dimethylbenzolsulfonylchlorid"],"ocl":{"idCode":"dcLDPDpHb@cHiCEDmJrpDD@@","coordinates":"!BR@HDVE]XROw~_tc|RGww?Tc}R@Kp?@"},"jcampURL":"./jcamp/161100.jdx","meta":{"mw":204.67646,"mf":"C8H9O2ClS","em":204.001177,"unsaturation":null,"rn":"19040-62-1","mfcd":"MFCD00024875"}},{"smiles":"C=1(C=C(C=NC=1(N(CC)CC))C(OC)=O)","solvent":"CDCl3","nucleus":"1H","names":["methyl","6-(diethylamino)nicotinate","methyl 6-(diethylamino)nicotinate","6-(Diethylamino)-nicotinsäuremethylester"],"ocl":{"idCode":"do}D@NTDRY[WYQej@Bj`@@","coordinates":"!B@S?WoTa}upHA_|bBrGwH_T`BRGw~_x`BbGvH_P"},"jcampURL":"./jcamp/161106.jdx","meta":{"mw":208.26004,"mf":"C11H16N2O2","em":208.121178,"unsaturation":5,"rn":"690632-37-2","mfcd":"MFCD05664431","bpLow":"142","bpPressure":0.7}},{"smiles":"N2(C1(=CC=C(C(OC)=O)C=N1))(CCCC2)","solvent":"CDCl3","nucleus":"1H","names":["methyl","6-(1-pyrrolidinyl)nicotinate","methyl 6-(1-pyrrolidinyl)nicotinate","6-(1-Pyrrolidinyl)-nicotinsäuremethylester"],"ocl":{"idCode":"foAP`@NJ@aIem]eEJsfh@JjH@@","coordinates":"!B?c|woRc}u?s~_t`BRKwH?\\bBrKupLd{_uMn`fP"},"jcampURL":"./jcamp/161112.jdx","meta":{"mw":206.24416,"mf":"C11H14N2O2","em":206.105528,"unsaturation":6,"rn":"210963-94-3","mfcd":"MFCD05664433","mpLow":"119","mpHigh":"121"}},{"smiles":"N2(C=1(C(=CC=CN=1)C=O))(CCCC2)","solvent":"CDCl3","nucleus":"1H","names":["2-(1-pyrrolidinyl)nicotinaldehyde","2-(1-Pyrrolidinyl)-nicotinaldehyd"],"ocl":{"idCode":"dk]H@JXLbTTRTJx]M`HJh`@","coordinates":"!BJHKHo_y?rHKHO]_]RKvHPgE_}}H_z\\n["},"jcampURL":"./jcamp/161118.jdx","meta":{"mw":176.21828,"mf":"C10H12N2O","em":176.094963,"unsaturation":6,"rn":"690632-39-4","mfcd":"MFCD05865136"}},{"smiles":"S2(C(C1(=CC=C(C=C1)C(F)(F)F))=NC(C(O)=O)=C2)","solvent":"DMSO","nucleus":"1H","names":["2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic","acid"],"ocl":{"idCode":"fdy```LZL@H}HAdHrFRJKQIJJjSEEVidHFJj@@@","coordinates":"!BFJqgkNV`XFWjhHQTYm}SFFAexNWRtK|qic}`yPQTim|^@@"},"jcampURL":"./jcamp/161124.jdx","meta":{"mw":273.23364,"mf":"C11H6NO2F3S","em":273.007133,"unsaturation":null}},{"smiles":"C12(CCC(CC(=O)C1)N2(C(OC(C)(C)C)=O))","solvent":"CDCl3","nucleus":"1H","names":["tert-butyl","3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate","tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate","3-Oxo-8-azabicyclo[3.2.1]octan-8-carbonsäure-tert.-butylester","tert-Butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate","tert-Butyl-(3-oxo-8-azabicyclo[3.2.1]octan-8-carboxylat)"],"ocl":{"idCode":"f`qa`@F@UkHhdhdYeIQgAMUUMUT@@","coordinates":"!BKJp|XkXh@Oy``[ZhOCmjN|QR?jcDK\\QRqLtXqlXX"},"jcampURL":"./jcamp/161130.jdx","meta":{"mw":225.28686,"mf":"C12H19NO3","em":225.136494,"unsaturation":4,"rn":"185099-67-6","mfcd":"MFCD00673779","mpLow":"66","mpHigh":"72"}},{"smiles":"N2(C1(=CC=C(C=N1)C=O))(CCCC2)","solvent":"CDCl3","nucleus":"1H","names":["6-(1-pyrrolidinyl)nicotinaldehyde","6-(1-Pyrrolidinyl)-nicotinaldehyd"],"ocl":{"idCode":"dk]H@JDDee]e[mM`@jh`@","coordinates":"!BRDKH__y?RHIH_Rb}rHIHOWCRcc}TvrCi"},"jcampURL":"./jcamp/161136.jdx","meta":{"mw":176.21828,"mf":"C10H12N2O","em":176.094963,"unsaturation":6,"rn":"261715-39-3","mfcd":"MFCD06200881","mpLow":"89","mpHigh":"90"}},{"smiles":"S2(C(C1(=CC=C(C=C1)C(F)(F)F))=NC(C(Cl)=O)=C2)","solvent":"CDCl3","nucleus":"1H","names":["2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl","chloride"],"ocl":{"idCode":"fdyaB`BHAD\\BOR@YBL`dwJ|kmLxZttm@AUP@@","coordinates":"!B`D{RtBqg@O{eG~h_FIM`YXQTYm}`Y^Ceim}`yPQTim|^@@"},"jcampURL":"./jcamp/161142.jdx","meta":{"mw":291.6797,"mf":"C11H5NOClF3S","em":290.973245,"unsaturation":null}},{"smiles":"C1(=NN=CN1C)(C=2(C=CC(N)=CC=2))","solvent":"DMSO","nucleus":"1H","names":["4-(4-methyl-4H-1,2,4-triazol-3-yl)aniline"],"ocl":{"idCode":"dk\\`@@`cRemm_BWYZ`@h@@","coordinates":"!BXJ[QWxIW\\DuWoRY?_m~W`m^}U{uW`e\\}"},"jcampURL":"./jcamp/161148.jdx","meta":{"mw":174.2064,"mf":"C9H10N4","em":174.090546,"unsaturation":7}},{"smiles":"C2(CCCN(C1(=NC=C(C=C1)CO))C2)","solvent":"CDCl3","nucleus":"1H","names":["(Piperidino-3-pyridinyl)methanol","(Piperidino-3-pyridinyl)-methanol"],"ocl":{"idCode":"dg}H@JDDee]eVx{h@Jjb@@","coordinates":"!BbOrH?_y?BOrH_Tc}R@JH_T`B?g}H_Tc}?g|"},"jcampURL":"./jcamp/161154.jdx","meta":{"mw":192.26104,"mf":"C11H16N2O","em":192.126263,"unsaturation":5,"rn":"690631-99-3","mfcd":"MFCD05865147","mpLow":"70","mpHigh":"71"}},{"smiles":"C1(=C(N(CC)CC)N=CC(CO)=C1)","solvent":"CDCl3","nucleus":"1H","names":["[6-(diethylamino)-3-pyridinyl]methanol","[6-(Diethylamino)-3-pyridinyl]-methanol"],"ocl":{"idCode":"dkmH@JDDee]e[j@Bj`@@","coordinates":"!BROrH@pE?R@IH_Tc}b@JHoWy?b@JH_Pb}"},"jcampURL":"./jcamp/161160.jdx","meta":{"mw":180.25004,"mf":"C10H16N2O","em":180.126263,"unsaturation":4,"rn":"690632-68-9","mfcd":"MFCD06200887"}},{"smiles":"S2(C=C(N=C2(C1(=CC=C(C=C1)C)))C(=O)O)","solvent":"DMSO","nucleus":"1H","names":["2-(4-methylphenyl)-1,3-thiazole-4-carboxylic","acid","2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid","2-(4-Methylphenyl)-1,3-thiazol-4-carbonsäure"],"ocl":{"idCode":"foA`b@LZL@HrQQZIIQWEEVidHFJ@@@","coordinates":"!BzBsgKNV`XNWjhHRTic}SFFCeXNWRTG|qic?@AP"},"jcampURL":"./jcamp/161166.jdx","meta":{"mw":219.26346,"mf":"C11H9NO2S","em":219.035399,"unsaturation":null,"rn":"17228-99-8","mfcd":"MFCD01936002","mpLow":"170"}},{"smiles":"C1(=C(N=NC(=C1)Br)Br)","solvent":"CDCl3","nucleus":"1H","names":["3,6-dibromopyridazine"],"ocl":{"idCode":"daE@PDHLSlQIe^f`@`@@","coordinates":"!BrBLa_?@brLOHPwCBRHL"},"jcampURL":"./jcamp/161172.jdx","meta":{"mw":237.88188,"mf":"C4H2N2Br2","em":235.85847,"unsaturation":4}},{"smiles":"C1(=C(N(CC)CC)N=CC(C=O)=C1)","solvent":"CDCl3","nucleus":"1H","names":["6-(diethylamino)-3-pyridinylaldehyde","6-(Diethylamino)-3-pyridinylaldehyd"],"ocl":{"idCode":"dkmH@JDDee]e[f@Bj`@@","coordinates":"!BhOiH?_y?R@JH_Ta}R@JHoWz?hGjHoXb}"},"jcampURL":"./jcamp/161178.jdx","meta":{"mw":178.23416,"mf":"C10H14N2O","em":178.110613,"unsaturation":5,"rn":"578726-67-7","mfcd":"MFCD06200894","mpLow":"61","mpHigh":"63"}},{"smiles":"C=1(C=C(C=NC=1N)CO)","solvent":"DMSO","nucleus":"1H","names":["(6-amino-3-pyridinyl)methanol","(6-Amino-3-pyridinyl)-methanol","2-Amino-5-(hydroxymethyl)pyridine","2-Amino-5-(hydroxymethyl)-pyridin"],"ocl":{"idCode":"dieH@JDDee]nh@H@@","coordinates":"!BR@IH__y?R@JH_Ta}R@IH_P"},"jcampURL":"./jcamp/161184.jdx","meta":{"mw":124.14252,"mf":"C6H8N2O","em":124.063663,"unsaturation":4,"rn":"113293-71-3","mfcd":"MFCD06659089","mpLow":"120"}},{"smiles":"C=1(C=C2(C(=NC=1F)NN=C2(C(OC(C)(C)C)=O)))","solvent":"DMSO","nucleus":"1H","names":["tert-butyl","6-fluoro-1H-pyrazolo[3,4-b]pyridine-3-carboxylate","tert-butyl 6-fluoro-1H-pyrazolo[3,4-b]pyridine-3-carboxylate","6-Fluor-1H-pyrazolo[3,4-b]pyridin-3-carbonsäure-tert.-butylester"],"ocl":{"idCode":"fhipb@DLEhpIAIe[]mjgAR`BJfja@@","coordinates":"!BRGpHoPD@RGqH_JCE`PClFAAjVnBkQBAFvf@`QfoDrHL"},"jcampURL":"./jcamp/161190.jdx","meta":{"mw":237.23328,"mf":"C11H12N3O2F","em":237.091355,"unsaturation":7,"rn":"155601-71-1","mfcd":"MFCD06797502","mpLow":"166","mpHigh":"168"}},{"smiles":"C=1(C=C(CNC(OC(C)(C)C)=O)C(=CC=1)Br)","solvent":"CDCl3","nucleus":"1H","names":["tert-butyl","2-bromobenzylcarbamate","tert-butyl 2-bromobenzylcarbamate","2-Brombenzylcarbamidsäure-tert.-butylester"],"ocl":{"idCode":"f`a`b@AJtCDrJJIHjYRLy@PTuT@@@","coordinates":"!BRGw~_|`BrKtw_Ta}r@Hw`m]}?k~w`m_}_k|w`of`"},"jcampURL":"./jcamp/161196.jdx","meta":{"mw":286.16804,"mf":"C12H16NO2Br","em":285.03644,"unsaturation":5,"rn":"162356-90-3","mfcd":"MFCD05664385","mpLow":"52","mpHigh":"53"}},{"smiles":"C=1(C=C(Br)C=NC=1Br)(C=O)","solvent":"CDCl3","nucleus":"1H","names":["2,5-dibromonicotinaldehyde"],"ocl":{"idCode":"deVHPDDLR\\QIegZz@HX@@","coordinates":"!BR@IH__x@b@IH@c\\B?`@w_T`B"},"jcampURL":"./jcamp/161202.jdx","meta":{"mw":264.90382,"mf":"C6H3NOBr2","em":262.858136,"unsaturation":5}},{"smiles":"N1(C=CC(=N1)C=O)(C)","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-1H-pyrazole-3-carbaldehyde"],"ocl":{"idCode":"daEH@LhDeeZYff`@","coordinates":"!B`DxlY~T_@OxXd~h__k|"},"jcampURL":"./jcamp/161208.jdx","meta":{"mw":110.11564,"mf":"C5H6N2O","em":110.048013,"unsaturation":4}},{"smiles":"S1(C=2(C=CC(=CC=2(C(=C1)CC(=O)O))Cl))","solvent":"DMSO","nucleus":"1H","names":["2-(5-chlorobenzo[b]thiophen-3-yl)acetic","acid","2-(5-chlorobenzo[b]thiophen-3-yl)acetic acid","2-(5-Chlorbenzo[b]thiophen-3-yl)-essigsäure"],"ocl":{"idCode":"dg|DPClH`PcHhdieBiSCL@EMLP@@","coordinates":"!BJwl?iaj_Jwlkn~h__?ygd~V_Tqa?L\\wOTq`"},"jcampURL":"./jcamp/161214.jdx","meta":{"mw":226.68258,"mf":"C10H7O2ClS","em":225.985527,"unsaturation":null,"rn":"17266-30-7","mfcd":"MFCD00052308","mpLow":"153","mpHigh":"155"}},{"smiles":"S1(C=2(C=CC(=CC=2(C(=C1)CC(=O)OC))Cl))","solvent":"CDCl3","nucleus":"1H","names":["methyl","2-(5-chlorobenzo[b]thiophen-3-yl)acetate"],"ocl":{"idCode":"foA@a@CVADBBLbbRfTJfhpTh@JZZH@@","coordinates":"!BJwl?iaj_Jwlkn~h__?ygd~V_Tqa?L\\wOTqa?LP"},"jcampURL":"./jcamp/161220.jdx","meta":{"mw":240.70946,"mf":"C11H9O2ClS","em":240.001177,"unsaturation":null}},{"smiles":"S2(C(=C(C)C1(=C2(C=CC(=C1)Cl)))CC(O)=O)","solvent":"DMSO","nucleus":"1H","names":["2-(5-chloro-3-methylbenzo[b]thiophen-2-yl)acetic","acid","2-(5-chloro-3-methylbenzo[b]thiophen-2-yl)acetic acid","2-(5-Chlor-3-methylbenzo[b]thiophen-2-yl)-essigsäure"],"ocl":{"idCode":"foA@a@KNADBBDfUmoZcAR`@ijX`@@","coordinates":"!BJwl?iaj_Jwlkn~h__?ygd~V_Tq`_yWmTid@_yP"},"jcampURL":"./jcamp/161226.jdx","meta":{"mw":240.70946,"mf":"C11H9O2ClS","em":240.001177,"unsaturation":null,"rn":"51527-19-6","mfcd":"MFCD00052300","mpLow":"177","mpHigh":"178"}},{"smiles":"C=1(C2(=C(C=C(C=1)N)CCC2=O))","solvent":"DMSO","nucleus":"1H","names":["5-aminoindan-1-one","5-Aminoindan-1-on"],"ocl":{"idCode":"dmNH@EAIfU|fFV``J@@","coordinates":"!BYV@_FbrX?`Aw?ULX]?rw?K_}}?p"},"jcampURL":"./jcamp/161232.jdx","meta":{"mw":147.17646,"mf":"C9H9NO","em":147.068414,"unsaturation":6,"rn":"3470-54-0","mfcd":"MFCD00099466","mpLow":"184","mpHigh":"186"}},{"smiles":"C(=O)(CC1(=CC2(=CC=CC=C2(C=C1))))Cl","solvent":"CDCl3","nucleus":"1H","names":["2-(2-naphthyl)acetyl","chloride","2-(2-naphthyl)acetyl chloride","2-(2-Naphthyl)-acetylchlorid"],"ocl":{"idCode":"dg|H`DBHR[YVuFSnZ@@@@@@","coordinates":"!BROtA_pbBbOuH?HE?b@NH@?y?ROqH?Xc}b@H"},"jcampURL":"./jcamp/161238.jdx","meta":{"mw":204.65546,"mf":"C12H9OCl","em":204.034192,"unsaturation":8,"rn":"37859-25-9","mfcd":"MFCD02180524","mpLow":"60","mpHigh":"61"}},{"smiles":"C=1(C=CC2(=NOC(=C2(C=1))C(=O)O))","solvent":"DMSO","nucleus":"1H","names":["2,1-benzisoxazole-3-carboxylic","acid"],"ocl":{"idCode":"dcnL@FABR[emVy]ZfjU`@","coordinates":"!BAbA[yF@zvKLjDF`\\@LE]|CphOBa]|@"},"jcampURL":"./jcamp/161244.jdx","meta":{"mw":163.1317,"mf":"C8H5NO3","em":163.026944,"unsaturation":7}},{"smiles":"C=1(C(=CC(=CC=1C)O)C)(C#N)","solvent":"CDCl3","nucleus":"1H","names":["4-hydroxy-2,6-dimethylbenzonitrile"],"ocl":{"idCode":"dmvH@ECHhdhdZZ@Bk@@","coordinates":"!BM?s~@K_}mxHw?C^}@PBw?[\\BmpH"},"jcampURL":"./jcamp/161250.jdx","meta":{"mw":147.17646,"mf":"C9H9NO","em":147.068414,"unsaturation":6}},{"smiles":"S(C=1(C(=CC(=CC=1)Br)C))(=O)(=O)Cl","solvent":"CDCl3","nucleus":"1H","names":["4-bromo-2-methylbenzene-1-sulfonyl","chloride"],"ocl":{"idCode":"dcLDpEtLPPbXaIe[zih@Je@@","coordinates":"!Bm?pw@?z@m?rw?Ox@m?vw?C\\CFvPdY@"},"jcampURL":"./jcamp/161256.jdx","meta":{"mw":269.54564,"mf":"C7H6O2BrClS","em":267.896038,"unsaturation":null}},{"smiles":"N1(=C(C=C(C=C1Cl)N=C=O)Cl)","solvent":"CDCl3","nucleus":"1H","names":["2,6-dichloro-4-isocyanatopyridine","2,6-Dichlor-4-pyridylisocyanat","2,6-Dichloro-4-pyridinyl isocyanate"],"ocl":{"idCode":"dmuHPDEPbFbLbbRbJkh@bT@@","coordinates":"!BmpJw__x@MpJw@k]}?`C~@M]|M?t"},"jcampURL":"./jcamp/161262.jdx","meta":{"mw":189.00088,"mf":"C6H2N2OCl2","em":187.954417,"unsaturation":6,"rn":"159178-03-7","mfcd":"MFCD00052828","mpLow":"38","mpHigh":"51"}},{"smiles":"S1(C(=CC=C1)C(=N)N).Cl","solvent":"DMSO","nucleus":"1H","names":["thiophene-2-carboximidamide","hydrochloride"],"ocl":{"idCode":"diE@PNDHb@aAfVijeZ@@","coordinates":"!BtexWsFcLW~WjpNW@VW|GE@"},"jcampURL":"./jcamp/161268.jdx","meta":{"mw":162.64358,"mf":"C5H7N2ClS","em":162.001845,"unsaturation":null}},{"smiles":"C1(C(C)(C)C)(=CC(N)=CC=C1)","solvent":"CDCl3","nucleus":"1H","names":["3-(tert-butyl)aniline"],"ocl":{"idCode":"dmv@@@rJIJFRf`@j`@@","coordinates":"!BJOuH``G_jKth__x?rHJlExR\\DP@"},"jcampURL":"./jcamp/161274.jdx","meta":{"mw":149.2361,"mf":"C10H15N","em":149.120449,"unsaturation":4}},{"smiles":"C(=N)(N)C(C)C.Cl","solvent":"DMSO","nucleus":"1H","names":["2-methylpropanimidamide","hydrochloride","2-methylpropanimidamide hydrochloride","2-Methylpropanimidamid Hydrochlorid"],"ocl":{"idCode":"gOTHIaDHK\\uP@","coordinates":"!Baa{~_w_}bOvH@oy?"},"jcampURL":"./jcamp/161280.jdx","meta":{"mw":122.59834,"mf":"C4H11N2Cl","em":122.061075,"unsaturation":0,"rn":"22007-68-7","mfcd":"MFCD00173787","mpLow":"159","mpHigh":"162"}},{"smiles":"B(C=1(C(C)=CC=CC=1))(O)O","solvent":"DMSO","nucleus":"1H","names":["2-methylphenylboronic","acid"],"ocl":{"idCode":"deTD`@RJAInYQfhB@@@","coordinates":"!BR@J~`D`C?g}H@da}mwuH_T`B"},"jcampURL":"./jcamp/161286.jdx","meta":{"mw":135.95746,"mf":"C7H9O2B","em":136.06956,"unsaturation":null}},{"smiles":"C1=2(C(N(N=C1(C=O))C)=CC=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-1H-indazole-3-carbaldehyde","1-Methyl-1H-indazol-3-carboxaldehyd"],"ocl":{"idCode":"dcmH@LhDeee^fWVZB@`@@","coordinates":"!B`LzlyqWo@@FXTyh_UDPA_zCYHMfTq@"},"jcampURL":"./jcamp/161293.jdx","meta":{"mw":160.17552,"mf":"C9H8N2O","em":160.063663,"unsaturation":7,"rn":"4002-83-9","mfcd":"MFCD08060478","mpLow":"61","mpHigh":"62"}},{"smiles":"C12(=CC=CC=C2(N(N=C1CO)C))","solvent":"CDCl3","nucleus":"1H","names":["(1-methyl-1H-indazol-3-yl)methanol"],"ocl":{"idCode":"dcmH@LhDeee^fWZZB@`@@","coordinates":"!B`DzlY~T_@OxXTqh_UDS~orBYhEgTQ@"},"jcampURL":"./jcamp/161299.jdx","meta":{"mw":162.1914,"mf":"C9H10N2O","em":162.079313,"unsaturation":6}},{"smiles":"C12(=CC=CC=C2(N(N=C1(CN))C))","solvent":"CDCl3","nucleus":"1H","names":["(1-methyl-1H-indazol-3-yl)methylamine"],"ocl":{"idCode":"dco@@@bTif]WJWYj``@@@","coordinates":"!BVCNjxNalP[|@`^OhHCfTqK}QeLR`NP"},"jcampURL":"./jcamp/161305.jdx","meta":{"mw":161.20734,"mf":"C9H11N3","em":161.095297,"unsaturation":6}},{"smiles":"C=1(C=CC=2(N(N=C(C=2(C=1))CCl)C))","solvent":"CDCl3","nucleus":"1H","names":["3-(chloromethyl)-1-methyl-1H-indazole"],"ocl":{"idCode":"dcm@`LhHaIYYWievf``H@@","coordinates":"!B@Lyly~Wo@@EXtyh_eHPA_rCYpCfTQ@"},"jcampURL":"./jcamp/161311.jdx","meta":{"mw":180.63746,"mf":"C9H9N2Cl","em":180.045425,"unsaturation":6}},{"smiles":"C12(=CC=CC=C2(N(N=C1(CNC))C))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-[(1-methyl-1H-indazol-3-yl)methyl]amine"],"ocl":{"idCode":"dk_@@@bTif]UrevZhHH@@","coordinates":"!BvONJdBa\\XW|@hRLhXHVdiG~aiFR`aZNh"},"jcampURL":"./jcamp/161317.jdx","meta":{"mw":175.23422,"mf":"C10H13N3","em":175.110947,"unsaturation":6}},{"smiles":"N1(N=C(C(F)(F)F)C=C1C(F)(F)F)","solvent":"CDCl3","nucleus":"1H","names":["3,5-bis(trifluoromethyl)-1H-pyrazole"],"ocl":{"idCode":"dkm@XJxIAICIAYCY@yCHiCDliNFjZZj@@","coordinates":"!B`D{RtOMGKF_eGpC~FIOjGvAeAERfwqx@"},"jcampURL":"./jcamp/161323.jdx","meta":{"mw":204.07288,"mf":"C5H2N2F6","em":204.012216,"unsaturation":3}},{"smiles":"C=1(C=CC=2(OC(=CC=2(C=1))Br))","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-1-benzofuran","2-Brom-1-benzofuran"],"ocl":{"idCode":"detH`DCDRYUTjFZZ@@@@","coordinates":"!BxAhXT~i`FJp@?bAYUDQTaBAY"},"jcampURL":"./jcamp/161329.jdx","meta":{"mw":197.0307,"mf":"C8H5OBr","em":195.952376,"unsaturation":6,"rn":"54008-77-4","mfcd":"MFCD02681987","bpLow":"221","bpHigh":223,"bpPressure":761}},{"smiles":"C(=O)(O)C=1(C=CC2(=C(C=1)C=CO2))","solvent":"DMSO","nucleus":"1H","names":["1-benzofuran-5-carboxylic","acid","1-benzofuran-5-carboxylic acid","1-Benzofuran-5-carbonsäure"],"ocl":{"idCode":"dclL@@QTfyVwaWV`@iH@@","coordinates":"!B?g~woTb}RHK~_|`}bCu~_~CjXJWLip"},"jcampURL":"./jcamp/161335.jdx","ranges":[{"from":7.02625,"to":7.13375,"integration":1,"signals":[{"delta":7.08,"nbAtoms":1,"multiplicity":"dd","atoms":[16],"diaIDs":["dk\\L`FtpfTfYW^IafdHBZ@A~dHBIU@"],"js":[{"coupling":2.21,"multiplicity":"d"},{"coupling":0.79,"multiplicity":"d"}]}]},{"from":7.627162500000001,"to":7.7528375,"integration":1,"signals":[{"delta":7.69,"nbAtoms":1,"multiplicity":"ddd","atoms":[15],"diaIDs":["dk\\L`HsPfTenUmF]Nf@Bd`A~dHBIU@"],"js":[{"coupling":0.79,"multiplicity":"d"},{"coupling":0.79,"multiplicity":"d"},{"coupling":8.69,"multiplicity":"d"}]}]},{"from":7.8571625,"to":7.9828375,"integration":1,"signals":[{"delta":7.92,"nbAtoms":1,"multiplicity":"dd","atoms":[14],"diaIDs":["dk\\L`Btpf\\bbbRblX^fBBJXPA~dHBIU@"],"js":[{"coupling":1.74,"multiplicity":"d"},{"coupling":8.53,"multiplicity":"d"}]}]},{"from":8.0572375,"to":8.1627625,"integration":1,"signals":[{"delta":8.11,"nbAtoms":1,"multiplicity":"d","atoms":[17],"diaIDs":["dk\\L`DtpfTfUUvJaff`BX@A~dHBIU@"],"js":[{"coupling":2.21,"multiplicity":"d"}]}]},{"from":8.248225000000001,"to":8.351775,"integration":1,"signals":[{"delta":8.3,"nbAtoms":1,"multiplicity":"d","atoms":[13],"diaIDs":["dk\\L`NEPf\\bbbTRJZ]NBAbhPA~dHBIU@"],"js":[{"coupling":1.42,"multiplicity":"d"}]}]},{"from":12.83,"to":12.930000000000001,"integration":1,"signals":[{"delta":12.88,"nbAtoms":1,"multiplicity":"s","atoms":[12],"diaIDs":["dk\\L`AgPfTfYfUY]NBBXd`A~dHBIU@"]}]}],"meta":{"mw":162.14364,"mf":"C9H6O3","em":162.031695,"unsaturation":7,"rn":"90721-27-0","mfcd":"MFCD01006742","mpLow":"189","mpHigh":"190"}},{"smiles":"C(=O)C=1(C=CC2(=C(C=1)C=CO2))","solvent":"CDCl3","nucleus":"1H","names":["1-benzofuran-5-carbaldehyde","1-Benzofuran-5-carboxaldehyd"],"ocl":{"idCode":"dmLD@@eIYVuneV@Bd`@","coordinates":"!BbHIHoTbB?g?HOX`}_g?`zfBesJ\\"},"jcampURL":"./jcamp/161341.jdx","ranges":[{"from":6.81605,"to":6.9239500000000005,"integration":1,"signals":[{"delta":6.87,"nbAtoms":1,"multiplicity":"dd","atoms":[15],"diaIDs":["dclD`FtIeIfUwIafdHBX@GzP`HeT"],"js":[{"coupling":2.21,"multiplicity":"d"},{"coupling":0.95,"multiplicity":"d"}]}]},{"from":7.5291375,"to":7.6508625,"integration":1,"signals":[{"delta":7.59,"nbAtoms":1,"multiplicity":"d","atoms":[14],"diaIDs":["dclD`BtIgHhhdhjp}LDDTb@Ota@QJh"],"js":[{"coupling":8.69,"multiplicity":"d"}]}]},{"from":7.6572375,"to":7.7627625,"integration":1,"signals":[{"delta":7.71,"nbAtoms":1,"multiplicity":"d","atoms":[16],"diaIDs":["dclD`DtIeIeU]Jaff`BP@GzP`HeT"],"js":[{"coupling":2.21,"multiplicity":"d"}]}]},{"from":7.7873624999999995,"to":7.9126375,"integration":1,"signals":[{"delta":7.85,"nbAtoms":1,"multiplicity":"dd","atoms":[13],"diaIDs":["dclD`AdIeIfUW[ev@`Za@GzP`HeT"],"js":[{"coupling":8.53,"multiplicity":"d"},{"coupling":1.58,"multiplicity":"d"}]}]},{"from":8.068024999999999,"to":8.171975,"integration":1,"signals":[{"delta":8.12,"nbAtoms":1,"multiplicity":"d","atoms":[12],"diaIDs":["dclD`ITIeIfYUXUv@bFR@GzP`HeT"],"js":[{"coupling":1.58,"multiplicity":"d"}]}]},{"from":10,"to":10.100000000000001,"integration":1,"signals":[{"delta":10.05,"nbAtoms":1,"multiplicity":"s","atoms":[11],"diaIDs":["dclD`DTIeInUmxUvX@JR@GzP`HeT"]}]}],"meta":{"mw":146.14464,"mf":"C9H6O2","em":146.03678,"unsaturation":7,"rn":"10035-16-2","mfcd":"MFCD03411182","mpLow":"37","mpHigh":"38"}},{"smiles":"N1(=C(C=C)C=NC=C1)","solvent":"CDCl3","nucleus":"1H","names":["2-vinylpyrazine"],"ocl":{"idCode":"daE@@@YJYVf@`P@@","coordinates":"!BM{uHo_y?mxK~_ta}M{t"},"jcampURL":"./jcamp/161347.jdx","ranges":[{"from":5.526175,"to":5.653824999999999,"integration":1,"signals":[{"delta":5.59,"nbAtoms":1,"multiplicity":"d","atoms":[13],"diaIDs":["die@`DhIeIe]ih@I@A~dHBIU@"],"js":[{"coupling":11.06,"multiplicity":"d"}]}]},{"from":6.19,"to":6.29,"integration":1,"signals":[{"delta":6.24,"nbAtoms":1,"multiplicity":"m","atoms":[12],"diaIDs":["die@`DhIgHhdhZZ@BP@_iB@bUP"]}]},{"from":6.7044625,"to":6.8755375,"integration":1,"signals":[{"delta":6.79,"nbAtoms":1,"multiplicity":"dd","atoms":[],"diaIDs":[],"js":[{"coupling":10.9,"multiplicity":"d"},{"coupling":17.53,"multiplicity":"d"}]}]},{"from":8.3468375,"to":8.621575,"integration":3,"signals":[{"delta":8.4,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":2.53,"multiplicity":"d"}]},{"delta":8.49,"nbAtoms":1,"multiplicity":"dd","atoms":[],"diaIDs":[],"js":[{"coupling":2.05,"multiplicity":"d"},{"coupling":2.05,"multiplicity":"d"}]},{"delta":8.57,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":1.26,"multiplicity":"d"}]}]}],"meta":{"mw":106.12764,"mf":"C6H6N2","em":106.053098,"unsaturation":5}},{"smiles":"C1(B(O)O)(=C(Cl)C=CC=C1)","solvent":"DMSO","nucleus":"1H","names":["2-chlorophenylboronic","acid"],"ocl":{"idCode":"deTDPAdHbjAIfUfz@`h@@","coordinates":"!BROs~@Hc}bOpw?@c|BOvw?_x@"},"jcampURL":"./jcamp/161353.jdx","meta":{"mw":156.37564,"mf":"C6H6O2BCl","em":156.014937,"unsaturation":null}},{"smiles":"N(=C=O)C1(=CC2(=C(C=C1)OC=C2))","solvent":"CDCl3","nucleus":"1H","names":["1-benzofuran-5-yl","isocyanate"],"ocl":{"idCode":"dcnD@DATeYVwaWU`@iH@@","coordinates":"!BlDNH`db}RHK~_|`}bCu~_~CjXJWLip"},"jcampURL":"./jcamp/161359.jdx","ranges":[{"from":6.66625,"to":6.77375,"integration":1,"signals":[{"delta":6.72,"nbAtoms":1,"multiplicity":"dd","atoms":[15],"diaIDs":["dk^D`EXpfTfYW]IafdHBV@A~dHBIU@"],"js":[{"coupling":2.21,"multiplicity":"d"},{"coupling":0.79,"multiplicity":"d"}]}]},{"from":6.9563749999999995,"to":7.083625,"integration":1,"signals":[{"delta":7.02,"nbAtoms":1,"multiplicity":"dd","atoms":[13],"diaIDs":["dk^D`BePfTfYUUX]NBAIhPA~dHBIU@"],"js":[{"coupling":2.21,"multiplicity":"d"},{"coupling":8.69,"multiplicity":"d"}]}]},{"from":7.2574375,"to":7.362562499999999,"integration":1,"signals":[{"delta":7.31,"nbAtoms":1,"multiplicity":"d","atoms":[16],"diaIDs":["dk^D`EPpfTfUUuJaff`BT@A~dHBIU@"],"js":[{"coupling":2.05,"multiplicity":"d"}]}]},{"from":7.3691375,"to":7.4908624999999995,"integration":1,"signals":[{"delta":7.43,"nbAtoms":1,"multiplicity":"d","atoms":[14],"diaIDs":["dk^D`EHpf\\bbbRbjX^fBBJTPA~dHBIU@"],"js":[{"coupling":8.69,"multiplicity":"d"}]}]},{"from":7.5972375,"to":7.7027625,"integration":1,"signals":[{"delta":7.65,"nbAtoms":1,"multiplicity":"d","atoms":[12],"diaIDs":["dk^D`BTpfTfYeUZUvBBRT`A~dHBIU@"],"js":[{"coupling":2.21,"multiplicity":"d"}]}]}],"meta":{"mw":159.1437,"mf":"C9H5NO2","em":159.032029,"unsaturation":8}},{"smiles":"BrC=1(C=CC2(=C(C=1)C=CO2))","solvent":"CDCl3","nucleus":"1H","names":["5-bromo-1-benzofuran","5-Brom-1-benzofuran"],"ocl":{"idCode":"detH`ACDRYVvfFX@JR@@","coordinates":"!BRKuH`oy?rCvHOWy?xNi`i\\rg"},"jcampURL":"./jcamp/161365.jdx","meta":{"mw":197.0307,"mf":"C8H5OBr","em":195.952376,"unsaturation":6,"rn":"23145-07-5","mfcd":"MFCD03407317"}},{"smiles":"C=1(B(O)O)(C=C(C)C=C(C=1)C)","solvent":"DMSO","nucleus":"1H","names":["3,5-dimethylphenylboronic","acid"],"ocl":{"idCode":"dmtD`@RJAInUgaj@B`@@","coordinates":"!BROs~@Hc}ROs~_xc}ROw~_pc|?g|"},"jcampURL":"./jcamp/161371.jdx","meta":{"mw":149.98434,"mf":"C8H11O2B","em":150.08521,"unsaturation":null}},{"smiles":"C(N)C=1(C=CC2(=C(C=1)C=CO2))","solvent":"CDCl3","nucleus":"1H","names":["1-benzofuran-5-ylmethylamine","1-Benzofuran-5-ylmethylamin"],"ocl":{"idCode":"dmNH@EAJYWwJxZA@j@@","coordinates":"!BGyjlF@D@U{wSfM]BmtHwoS^Bm{t"},"jcampURL":"./jcamp/161377.jdx","ranges":[{"from":3.91,"to":4.01,"integration":1,"signals":[{"delta":3.96,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]},{"from":6.68605,"to":6.793950000000001,"integration":1,"signals":[{"delta":6.74,"nbAtoms":1,"multiplicity":"dd","atoms":[13],"diaIDs":["dcnH`ITIeIfYUXUv@bJR@GzP`HeT"],"js":[{"coupling":0.95,"multiplicity":"d"},{"coupling":2.21,"multiplicity":"d"}]}]},{"from":7.2,"to":7.3,"integration":1,"signals":[{"delta":7.25,"nbAtoms":1,"multiplicity":"m","atoms":[15],"diaIDs":["dcnH`MHIgHhhdhjp}LDDUB@Ota@QJh"]}]},{"from":7.42,"to":7.6727625,"integration":3,"signals":[{"delta":7.47,"nbAtoms":1,"multiplicity":"m","atoms":[12],"diaIDs":["dcnH`DTIeInUmxUvh@JRbJ@_iB@bUP"]},{"delta":7.54,"nbAtoms":1,"multiplicity":"d","atoms":[14],"diaIDs":["dcnH`AdIeIfUW[ev@`ja@GzP`HeT"],"js":[{"coupling":1.11,"multiplicity":"d"}]},{"delta":7.62,"nbAtoms":1,"multiplicity":"d","atoms":[11],"diaIDs":["dcnH`DTIeInUmxUvh@JRbJ@_iB@bUP"],"js":[{"coupling":2.21,"multiplicity":"d"}]}]}],"meta":{"mw":147.17646,"mf":"C9H9NO","em":147.068414,"unsaturation":6,"rn":"37798-08-6","mfcd":"MFCD04974039","mpLow":"32","mpHigh":"34"}},{"smiles":"NC=1(C=CC2(=C(C=1)C=CO2))","solvent":"CDCl3","nucleus":"1H","names":["1-benzofuran-5-amine","1-Benzofuran-5-amin"],"ocl":{"idCode":"devH@IAJYW|kahDB`@@","coordinates":"!BGyjlF@D@U{wSfM]BmtHwoS^B"},"jcampURL":"./jcamp/161383.jdx","ranges":[{"from":6.56605,"to":6.753825,"integration":2,"signals":[{"delta":6.62,"nbAtoms":1,"multiplicity":"dd","atoms":[12],"diaIDs":["dmNH`BdIeIf[UaeXHHd`A~dHBIU@"],"js":[{"coupling":2.21,"multiplicity":"d"},{"coupling":0.95,"multiplicity":"d"}]},{"delta":6.69,"nbAtoms":1,"multiplicity":"dd","atoms":[],"diaIDs":[],"js":[{"coupling":2.37,"multiplicity":"d"},{"coupling":8.69,"multiplicity":"d"}]}]},{"from":6.8172375,"to":6.9227625,"integration":1,"signals":[{"delta":6.87,"nbAtoms":1,"multiplicity":"d","atoms":[13],"diaIDs":["dmNH`BDIeIf]UneXHBhPA~dHBIU@"],"js":[{"coupling":2.21,"multiplicity":"d"}]}]},{"from":7.2491375,"to":7.370862499999999,"integration":1,"signals":[{"delta":7.31,"nbAtoms":1,"multiplicity":"d","atoms":[11],"diaIDs":["dmNH`HdIeIYVuneZ@Bd`A~dHBIU@"],"js":[{"coupling":8.69,"multiplicity":"d"}]}]},{"from":7.4972375,"to":7.6027625,"integration":1,"signals":[{"delta":7.55,"nbAtoms":1,"multiplicity":"d","atoms":[10],"diaIDs":["dmNH`HdIeIYVuneZ@Bd`A~dHBIU@"],"js":[{"coupling":2.21,"multiplicity":"d"}]}]}],"meta":{"mw":133.14958,"mf":"C8H7NO","em":133.052764,"unsaturation":6,"rn":"58546-89-7","mfcd":"MFCD04125391"}},{"smiles":"C=1(N=C(C(F)(F)F)C=CN=1)(N2(CCC(C(=O)Cl)CC2))","solvent":"CDCl3","nucleus":"1H","names":["1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl","chloride"],"ocl":{"idCode":"fleq@`AJt`DPFPcHIdLbfbRrbRadxJsijj`@jh@@","coordinates":"!BJOth``G_jKwWOPD?`U?WO_y_JGwWOPG_PS~woZ`C^Nt`RkY?"},"jcampURL":"./jcamp/161389.jdx","ranges":[{"from":1.7002375,"to":1.8997625,"integration":1,"signals":[{"delta":1.8,"nbAtoms":1,"multiplicity":"ddd","atoms":[],"diaIDs":[],"js":[{"coupling":11.06,"multiplicity":"d"},{"coupling":24.64,"multiplicity":"d"},{"coupling":4.11,"multiplicity":"d"}]}]},{"from":2.1017625,"to":2.2582375000000003,"integration":1,"signals":[{"delta":2.18,"nbAtoms":1,"multiplicity":"ddd","atoms":[],"diaIDs":[],"js":[{"coupling":6.32,"multiplicity":"d"},{"coupling":2.84,"multiplicity":"d"},{"coupling":13.43,"multiplicity":"d"}]}]},{"from":2.99,"to":3.2355375,"integration":2,"signals":[{"delta":3.04,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]},{"delta":3.15,"nbAtoms":1,"multiplicity":"ddd","atoms":[],"diaIDs":[],"js":[{"coupling":14.06,"multiplicity":"d"},{"coupling":3,"multiplicity":"d"},{"coupling":11.37,"multiplicity":"d"}]}]},{"from":4.663925,"to":4.8160750000000005,"integration":1,"signals":[{"delta":4.74,"nbAtoms":1,"multiplicity":"dt","atoms":[],"diaIDs":[],"js":[{"coupling":3.48,"multiplicity":"t"},{"coupling":13.9,"multiplicity":"d"}]}]},{"from":6.7238750000000005,"to":6.836125,"integration":1,"signals":[{"delta":6.78,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":4.9,"multiplicity":"d"}]}]},{"from":8.444075,"to":8.555925,"integration":1,"signals":[{"delta":8.5,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":4.74,"multiplicity":"d"}]}]}],"meta":{"mw":293.67534,"mf":"C11H11N3OClF3","em":293.054273,"unsaturation":6}},{"smiles":"C(C1(=CC2(=C(C=C1)OC=C2)))#N","solvent":"CDCl3","nucleus":"1H","names":["1-benzofuran-5-carbonitrile","1-Benzofuran-5-carbonsäurenitril"],"ocl":{"idCode":"dmNH@EAJYWwJxZA@n@@","coordinates":"!BGyjlF@D@U{wSfM]BmtHwoS^BupH"},"jcampURL":"./jcamp/161395.jdx","meta":{"mw":143.1447,"mf":"C9H5NO","em":143.037114,"unsaturation":8,"rn":"79002-39-4","mfcd":"MFCD05664402","mpLow":"84","mpHigh":"86"}},{"smiles":"C=1(N=CC=CN=1)(Br)","solvent":"CDCl3","nucleus":"1H","names":["2-bromopyrimidine"],"ocl":{"idCode":"gOtHEabILkW@@@@","coordinates":"!BJOrH__x@J@JH@ox@"},"jcampURL":"./jcamp/161401.jdx","ranges":[{"from":7.26815,"to":7.39185,"integration":1,"signals":[{"delta":7.33,"nbAtoms":1,"multiplicity":"t","atoms":[9],"diaIDs":["daE@PDxIelQIeZn`B@@_iB@bUP"],"js":[{"coupling":4.74,"multiplicity":"t"}]}]},{"from":8.523875,"to":8.636125,"integration":2,"signals":[{"delta":8.58,"nbAtoms":2,"multiplicity":"d","atoms":[7,8],"diaIDs":["daE@PBhIglQIe^f`@`@_iB@bUP","daE@PDxIelQIeZn`B@@_iB@bUP"],"js":[{"coupling":4.9,"multiplicity":"d"}]}]}],"meta":{"mw":158.98582,"mf":"C4H3N2Br","em":157.947959,"unsaturation":4}},{"smiles":"[N+](C=1(N=C(NC=1Br)C))([O-])=O","solvent":"DMSO","nucleus":"1H","names":["5-bromo-2-methyl-4-nitro-1H-imidazole","5-Brom-2-methyl-4-nitro-1H-imidazol"],"ocl":{"idCode":"deWDaDiadLRigdfVVIjZid@@","coordinates":"!BXAhXdqi`FJrSz@C~XFWRLC?Q"},"jcampURL":"./jcamp/161407.jdx","meta":{"mw":205.99876,"mf":"C4H4N3O2Br","em":204.948688,"unsaturation":4,"rn":"18874-52-7","mfcd":"MFCD00156130","mpLow":"256","mpHigh":"257"}},{"smiles":"C1(CCC(O)CC1)(C)(C)","solvent":"CDCl3","nucleus":"1H","names":["4,4-dimethylcyclohexan-1-ol","4,4-Dimethylcyclohexan-1-ol"],"ocl":{"idCode":"didH@@RYWjZjjh@@","coordinates":"!B_g|w_Xa}?g?~_ta}n~MxAp"},"jcampURL":"./jcamp/161413.jdx","meta":{"mw":128.21404,"mf":"C8H16O","em":128.120115,"unsaturation":1,"rn":"932-01-4","mfcd":"MFCD00101954","mpLow":"28","mpHigh":"30","bpLow":"81","bpPressure":14}},{"smiles":"N=1(C=C(C=NC=1)C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["5-pyrimidinecarboxylic","acid","5-pyrimidinecarboxylic acid","5-Pyrimidincarbonsäure"],"ocl":{"idCode":"dieD@FxDR[e^Eh@@@@","coordinates":"!B@[|woTa}@W}H`da}rGuH@`"},"jcampURL":"./jcamp/161419.jdx","ranges":[{"from":9.17,"to":9.270000000000001,"integration":2,"signals":[{"delta":9.22,"nbAtoms":2,"multiplicity":"s","atoms":[10,11],"diaIDs":["deUD`DxYBYRYYYn`HF@A~dHBIU@"]}]},{"from":9.35,"to":9.450000000000001,"integration":1,"signals":[{"delta":9.4,"nbAtoms":1,"multiplicity":"s","atoms":[12],"diaIDs":["deUD`NFLBYRVyTYi`@@A~dHBIU@"]}]},{"from":13.879999999999999,"to":13.98,"integration":1,"signals":[{"delta":13.93,"nbAtoms":1,"multiplicity":"s","atoms":[9],"diaIDs":["deUD`DpYBYRYWZf`@f@A~dHBIU@"]}]}],"meta":{"mw":124.09876,"mf":"C5H4N2O2","em":124.027278,"unsaturation":5,"rn":"4595-61-3","mfcd":"MFCD00856162","mpLow":"259","mpHigh":"261"}},{"smiles":"O2(C(=C(C(C=1(C=CC=CC=1))=N2)C(Cl)=O)C)","solvent":"CDCl3","nucleus":"1H","names":["5-methyl-3-phenylisoxazole-4-carbonyl","chloride","5-methyl-3-phenylisoxazole-4-carbonyl chloride","5-Methyl-3-phenylisoxazol-4-carbonylchlorid"],"ocl":{"idCode":"foA`b@FHDBHrJZJJZEI`kNfej@B@@@","coordinates":"!B`D{RtBqg@O{eG~h_KA`Xdq}es]B@lRpXKIb@LP"},"jcampURL":"./jcamp/161425.jdx","ranges":[{"from":2.8000000000000003,"to":2.9,"integration":3,"signals":[{"delta":2.85,"nbAtoms":3,"multiplicity":"s","atoms":[15,16,17],"diaIDs":["f`q`a@NJ|BY]DYEEDhlhUFRUjBAbZd`@_iA@HeT","f`q`a@AJ|BY]DILk]mmSbmPACSTd@C}HHADj`","f`q`a@AJ|BY]DILklmmQbmP@SSTd@C}HHADj`"]}]},{"from":7.3,"to":7.3999999999999995,"integration":5,"signals":[{"delta":7.35,"nbAtoms":5,"multiplicity":"m","atoms":[18,19,20,21,22],"diaIDs":["f`q`a@AJ|BY]DILk]mmSbmPACSTd@C}HHADj`","f`q`a@NJ|BY]DYEEDhlhUFRUjBAbZd`@_iA@HeT","f`q`a@JXTBYeDYDheLhhTjL]ziji@A@@_iA@HeT"]}]}],"meta":{"mw":221.64252,"mf":"C11H8NO2Cl","em":221.024356,"unsaturation":8,"rn":"16883-16-2","mfcd":"MFCD00052205","mpLow":"24","mpHigh":"25","bpLow":"100"}},{"smiles":"C(=O)(Cl)C=1(C=CC2(=C(C=1)CCO2))","solvent":"CDCl3","nucleus":"1H","names":["2,3-dihydro-1-benzofuran-5-carbonyl","chloride"],"ocl":{"idCode":"dclD`DTHaInUmxUvX@Jb@@","coordinates":"!B|LI~@Da}bHK~_tc}bGtAOqBZDFUlip"},"jcampURL":"./jcamp/161431.jdx","ranges":[{"from":3.2175000000000002,"to":3.3625,"integration":2,"signals":[{"delta":3.29,"nbAtoms":2,"multiplicity":"t","atoms":[15,16],"diaIDs":["dk\\DPFLIgXaIfUwbXYjB@ibHhA~dHBIU@"],"js":[{"coupling":9,"multiplicity":"t"}]}]},{"from":4.680000000000001,"to":4.78,"integration":2,"signals":[{"delta":4.73,"nbAtoms":2,"multiplicity":"m","atoms":[17,18],"diaIDs":["dk\\DPDLIgXaIeU]bhYjh@iBHhA~dHBIU@"]}]},{"from":6.7895375,"to":6.9104624999999995,"integration":1,"signals":[{"delta":6.85,"nbAtoms":1,"multiplicity":"d","atoms":[14],"diaIDs":["dk\\DPBLIgXcHhhdhkFGi``biH@_iB@bUP"],"js":[{"coupling":8.37,"multiplicity":"d"}]}]},{"from":7.88,"to":8,"integration":2,"signals":[{"delta":7.93,"nbAtoms":1,"multiplicity":"m","atoms":[13],"diaIDs":["dk\\DPATIghcHhheDbfgS``djH@_iB@bUP"]},{"delta":7.95,"nbAtoms":1,"multiplicity":"m","atoms":[12],"diaIDs":["dk\\DPItIdXaIfYeVWS``iJH@_iB@bUP"]}]}],"meta":{"mw":182.60558,"mf":"C9H7O2Cl","em":182.013457,"unsaturation":6}},{"smiles":"N1(C(C)=CC(=C1(C))C(O)=O)(C)","solvent":"DMSO","nucleus":"1H","names":["1,2,5-trimethyl-1H-pyrrole-3-carboxylic","acid","1,2,5-trimethyl-1H-pyrrole-3-carboxylic acid","1,2,5-Trimethyl-1H-pyrrol-3-carbonsäure"],"ocl":{"idCode":"dmvD@FADfyevEijZ`@","coordinates":"!Bs\\~?LRqgyQ|@?abSGvWjG?y?XFT"},"jcampURL":"./jcamp/161437.jdx","ranges":[{"from":2.0700000000000003,"to":2.17,"integration":3,"signals":[{"delta":2.12,"nbAtoms":3,"multiplicity":"s","atoms":[19,20,21],"diaIDs":["dcND`DWPf\\bTTTUe]ULtt@Ota@QJh"]}]},{"from":2.3600000000000003,"to":2.46,"integration":3,"signals":[{"delta":2.41,"nbAtoms":3,"multiplicity":"s","atoms":[13,14,15],"diaIDs":["dcND`LWPfTefWznjZjY@GzP`HeT","dcND`LWPfTefYzajZjY@GzP`HeT"]}]},{"from":3.3000000000000003,"to":3.4,"integration":3,"signals":[{"delta":3.35,"nbAtoms":3,"multiplicity":"s","atoms":[16,17,18],"diaIDs":["dcND`LWPfTefYzajZjY@GzP`HeT","dcND`Nc@fTenY_iifij@GzP`HeT"]}]},{"from":5.99,"to":6.09,"integration":1,"signals":[{"delta":6.04,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]},{"from":11.389999999999999,"to":11.49,"integration":1,"signals":[{"delta":11.44,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]}],"meta":{"mw":153.18034,"mf":"C8H11NO2","em":153.078979,"unsaturation":4,"rn":"175276-50-3","mfcd":"MFCD00203866","mpLow":"150"}},{"smiles":"C(N1(CCC(C=O)CC1))(OCC2(=CC=CC=C2))=O","solvent":"CDCl3","nucleus":"1H","names":["benzyl","4-formyltetrahydro-1(2H)-pyridinecarboxylate"],"ocl":{"idCode":"fdya`@L@QEIeeV]WdYpVjj``a`@@","coordinates":"!BbHIH?_z@`W?W@hbBROv~@Cy@`W~H`hbBROuH@}x@bHHwo@"},"jcampURL":"./jcamp/161443.jdx","ranges":[{"from":1.481225,"to":1.6787750000000001,"integration":2,"signals":[{"delta":1.58,"nbAtoms":2,"multiplicity":"ddd","atoms":[24,26],"diaIDs":["fleab@AHxdDrdrsKsojk^CU@pTURTHT@_iA@HeT","fleab@F\\UhDsdTTRRLrTRSAQSUTtu@ABHTHh@RB@QJh"],"js":[{"coupling":24.33,"multiplicity":"d"},{"coupling":4.11,"multiplicity":"d"},{"coupling":10.58,"multiplicity":"d"}]}]},{"from":1.8555875,"to":1.9844125,"integration":2,"signals":[{"delta":1.92,"nbAtoms":2,"multiplicity":"d","atoms":[25,27],"diaIDs":["fleab@F\\UhDsdTTRRLrTRSAQSUTtu@ABHTHH@RB@QJh"],"js":[{"coupling":11.53,"multiplicity":"d"}]}]},{"from":2.39,"to":2.4899999999999998,"integration":1,"signals":[{"delta":2.44,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":2.97,"to":3.07,"integration":1,"signals":[{"delta":3.02,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":3.9842,"to":4.1158,"integration":1,"signals":[{"delta":4.05,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":12.64,"multiplicity":"d"}]}]},{"from":5.08,"to":5.18,"integration":1,"signals":[{"delta":5.13,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]},{"from":7.3,"to":7.3999999999999995,"integration":1,"signals":[{"delta":7.35,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]},{"from":9.61,"to":9.71,"integration":1,"signals":[{"delta":9.66,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]}],"meta":{"mw":247.29298,"mf":"C14H17NO3","em":247.120844,"unsaturation":7}},{"smiles":"S1(C(C(=O)CBr)=NC=C1)","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-1-(1,3-thiazol-2-yl)ethanone","2-Brom-1-(1,3-thiazol-2-yl)-ethanon","2-Bromo-1-(1,3-thiazol-2-yl)ethanone"],"ocl":{"idCode":"difHPFpLR`aI[exZZZP@","coordinates":"!BXAhDJyg_XAhXd~i`FJp@?`"},"jcampURL":"./jcamp/161449.jdx","meta":{"mw":206.06276,"mf":"C5H4NOBrS","em":204.919695,"unsaturation":null,"rn":"3292-77-1","mfcd":"MFCD06411540","mpLow":"52","mpHigh":"55"}},{"smiles":"C(N1(CCC(CC1)CNC))(OCC2(=CC=CC=C2))=O","solvent":"CDCl3","nucleus":"1H","names":["benzyl","4-[(methylamino)methyl]piperidine-1-carboxylate"],"ocl":{"idCode":"fleP`@LQ@aIeeV]WyF\\EjjhHHj@@@","coordinates":"!BR@KH_XE@?k}WPd`BrCtA@Kx`?c}H@d`BrGwH_Wy@R@KW@o{@"},"jcampURL":"./jcamp/161455.jdx","meta":{"mw":262.35168,"mf":"C15H22N2O2","em":262.168128,"unsaturation":6}},{"smiles":"N1(C(CC=2(C1=CC=CC=2))C(=O)O)(C(OCC3(=CC=CC=C3))=O)","solvent":"CDCl3","nucleus":"1H","names":["1-[(benzyloxy)carbonyl]-2-indolinecarboxylic","acid","1-[(benzyloxy)carbonyl]-2-indolinecarboxylic acid","1-[(Benzyloxy)-carbonyl]-2-indolincarbonsäure"],"ocl":{"idCode":"ffc`P@L@PFNQQJIQQQISITVoEsUjjB`A`B@@@","coordinates":"!BM?qO^?x@MwqH@m^Bu{tA`Ha}m?w~@M]|P[|H@lbBob\\w`g]]]}wH_TE?"},"jcampURL":"./jcamp/161461.jdx","meta":{"mw":297.3091,"mf":"C17H15NO4","em":297.100109,"unsaturation":11,"rn":"117483-89-3","mfcd":"MFCD02682032","mpLow":"103","mpHigh":"105"}},{"smiles":"N1(C=C(N=C1)C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["1H-imidazole-4-carboxylic","acid"],"ocl":{"idCode":"daED@BxDR[e[fiZ@@","coordinates":"!Bs\\~?LRqg@O{eG~h_FIL"},"jcampURL":"./jcamp/161467.jdx","meta":{"mw":112.08776,"mf":"C4H4N2O2","em":112.027278,"unsaturation":4}},{"smiles":"N1(C)(N=C(C)C(=C1(C))Br)","solvent":"CDCl3","nucleus":"1H","names":["4-bromo-1,3,5-trimethyl-1H-pyrazole"],"ocl":{"idCode":"die@`BXLSHhhhRZejh@@","coordinates":"!BKF\\@?nT_za|lFAbSGvW~_p"},"jcampURL":"./jcamp/161473.jdx","meta":{"mw":189.05546,"mf":"C6H9N2Br","em":187.994909,"unsaturation":3}},{"smiles":"N1(C=C(N=C1)C=O)","solvent":"DMSO","nucleus":"1H","names":["1H-imidazole-4-carbaldehyde","1H-Imidazol-4-carboxaldehyd","4-Formylimidazole","4-Formylimidazol"],"ocl":{"idCode":"gOu@Lpdlm[Rt@@","coordinates":"!B`DxlYpC~yQ?jGqbS"},"jcampURL":"./jcamp/161479.jdx","meta":{"mw":96.08876,"mf":"C4H4N2O","em":96.032363,"unsaturation":4,"rn":"3034-50-2","mfcd":"MFCD00173726","mpLow":"170","mpHigh":"176"}},{"smiles":"C=1(C=C(C=CC=1N2(CCN(CC2)C))N=C=O)","solvent":"CDCl3","nucleus":"1H","names":["1-(4-isocyanatophenyl)-4-methylpiperazine"],"ocl":{"idCode":"f`qq@@DR\\AIVUvU~BlyX@Jjh`@@","coordinates":"!BR@IH_\\`BRKw~@D`BR@K~@D`BrGw~`DaBRHK~`L`B"},"jcampURL":"./jcamp/161485.jdx","ranges":[{"from":2.3000000000000003,"to":2.4,"integration":3,"signals":[{"delta":2.35,"nbAtoms":3,"multiplicity":"s","atoms":[28,29,30],"diaIDs":["fhiqB@D\\\\DDrdlklkjsakUUT@Dl@@RB@QJh"]}]},{"from":2.5100000000000002,"to":2.61,"integration":4,"signals":[{"delta":2.56,"nbAtoms":4,"multiplicity":"m","atoms":[24,25,26,27],"diaIDs":["fhiqB@DL\\DDrdsK|kjsakUUT@DlPaPA~dD@bUP","fhiqB@DL\\DDsdTTRbRQrSIFmUTE@RqBE@GzPPBIU@"]}]},{"from":3.12,"to":3.2199999999999998,"integration":4,"signals":[{"delta":3.17,"nbAtoms":4,"multiplicity":"m","atoms":[20,21,22,23],"diaIDs":["fhiqB@DL\\DDsdTTRbRQrSIFmUTE@RqBE@GzPPBIU@","fhiqB@DL\\DDrdsK|kjsakUUT@DlPaPA~dD@bUP"]}]},{"from":6.77875,"to":6.90125,"integration":1,"signals":[{"delta":6.84,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":9,"multiplicity":"d"}]}]},{"from":6.919137500000001,"to":7.0408625,"integration":2,"signals":[{"delta":6.98,"nbAtoms":2,"multiplicity":"d","atoms":[16,17],"diaIDs":["fhiqB@BJ]xDrdsKJnzrQgPPTULq@@RB@QJh"],"js":[{"coupling":8.69,"multiplicity":"d"}]}]}],"meta":{"mw":217.2711,"mf":"C12H15N3O","em":217.121512,"unsaturation":7}},{"smiles":"C=1(C=2(C(C(=CC=1)Br)=NSN=2))","solvent":"CDCl3","nucleus":"1H","names":["4-bromo-2,1,3-benzothiadiazole","4-Brom-2,1,3-benzothiadiazol"],"ocl":{"idCode":"deu@PBDLS`aIfUfgaiZfX@@","coordinates":"!B_g~H_S\\CxFi~_wy?sJ]`iS_}"},"jcampURL":"./jcamp/161491.jdx","meta":{"mw":215.07382,"mf":"C6H3N2BrS","em":213.920029,"unsaturation":null,"rn":"22034-13-5","mfcd":"MFCD00614355","mpLow":"80","mpHigh":"81"}},{"smiles":"C(O)C=1(C=CC2(=C(C=1)N=NN2C))","solvent":"CDCl3","nucleus":"1H","names":["(1-methyl-1H-1,2,3-benzotriazol-5-yl)methanol"],"ocl":{"idCode":"dcoH@NePRVUmvFUh@ah`@","coordinates":"!BR@IH_XbB?g}H?Xa}DIhAOvrgdFVZ[p"},"jcampURL":"./jcamp/161497.jdx","ranges":[{"from":2.43,"to":2.53,"integration":1,"signals":[{"delta":2.48,"nbAtoms":1,"multiplicity":"m","atoms":[12],"diaIDs":["dk_H`AWTBYR[e[_iWZ`BFbbJ@_iB@bUP"]}]},{"from":4.23,"to":4.33,"integration":3,"signals":[{"delta":4.28,"nbAtoms":3,"multiplicity":"s","atoms":[18,19,20],"diaIDs":["dk_H`DrcBYRVVuvfeZi@Bh@GzP`HeT"]}]},{"from":4.784275,"to":4.895725,"integration":2,"signals":[{"delta":4.84,"nbAtoms":2,"multiplicity":"d","atoms":[13,14],"diaIDs":["dk_H`AWTBYR[e[_iWZ`BFbbJ@_iB@bUP","dk_H`FWYBYrJJJIIWaWXB`fb@GzP`HeT"],"js":[{"coupling":4.58,"multiplicity":"d"}]}]},{"from":7.4193375,"to":7.59205,"integration":2,"signals":[{"delta":7.48,"nbAtoms":1,"multiplicity":"d","atoms":[17],"diaIDs":["dk_H`AWXBYRUe[_iWZ`BFb@GzP`HeT"],"js":[{"coupling":8.53,"multiplicity":"d"}]},{"delta":7.53,"nbAtoms":1,"multiplicity":"dd","atoms":[16],"diaIDs":["dk_H`IWQBYRYeUynWXBBja@GzP`HeT"],"js":[{"coupling":8.53,"multiplicity":"d"},{"coupling":1.11,"multiplicity":"d"}]}]},{"from":7.92,"to":8.02,"integration":1,"signals":[{"delta":7.97,"nbAtoms":1,"multiplicity":"s","atoms":[15],"diaIDs":["dk_H`BzSBYrJJIQQMezXHJba@GzP`HeT"]}]}],"meta":{"mw":163.17946,"mf":"C8H9N3O","em":163.074562,"unsaturation":6}},{"smiles":"C1(=CC=C(C=C1)N)(CN2(CCOCC2))","solvent":"CDCl3","nucleus":"1H","names":["4-(morpholinomethyl)aniline","4-(Morpholinomethyl)-anilin"],"ocl":{"idCode":"dg}H@JlDiWVUrkSjj`@h@@","coordinates":"!Bu?w~`K_|upK~`K\\BM{w~_s\\Bm?vwo[_|mwt"},"jcampURL":"./jcamp/161503.jdx","meta":{"mw":192.26104,"mf":"C11H16N2O","em":192.126263,"unsaturation":5,"rn":"51013-67-3","mfcd":"MFCD03659020","mpLow":"99","mpHigh":"100"}},{"smiles":"C=1(C2(=NSN=C2(C=C(C=1)C=O)))","solvent":"CDCl3","nucleus":"1H","names":["2,1,3-benzothiadiazole-5-carbaldehyde","2,1,3-Benzothiadiazol-5-carboxaldehyd"],"ocl":{"idCode":"dmMH`HQPBDiUU|KaiZVZ@@","coordinates":"!B\\r`su{}U_~iOoH}Cc|OO_D}|ctL"},"jcampURL":"./jcamp/161509.jdx","meta":{"mw":164.18776,"mf":"C7H4N2OS","em":164.004433,"unsaturation":null,"rn":"71605-72-6","mfcd":"MFCD00457949","mpLow":"90","mpHigh":"92"}},{"smiles":"C2(=CC=C(C1(=NON=C12))S(=O)(=O)Cl)","solvent":"CDCl3","nucleus":"1H","names":["2,1,3-benzoxadiazole-4-sulfonyl","chloride","2,1,3-benzoxadiazole-4-sulfonyl chloride","2,1,3-Benzoxadiazol-4-sulfonsäurechlorid"],"ocl":{"idCode":"dk]LPNuLTHb@cHiCEDeIM]eiZfX@@","coordinates":"!BRHHw@d`B?k}H_S]}XAk~_?y?KJ]`YS]}"},"jcampURL":"./jcamp/161515.jdx","meta":{"mw":218.61982,"mf":"C6H3N2O3ClS","em":217.95529,"unsaturation":null,"rn":"114322-14-4","mfcd":"MFCD00068072","mpLow":"77","mpHigh":"78"}},{"smiles":"C1(COCCC1I)","solvent":"CDCl3","nucleus":"1H","names":["4-iodotetrahydro-2H-pyran","4-Iodtetrahydro-2H-pyran"],"ocl":{"idCode":"gOqHFJqIeZzjh@","coordinates":"!B@W}H?S_}?g?~_s]}"},"jcampURL":"./jcamp/161521.jdx","meta":{"mw":212.02546,"mf":"C5H9OI","em":211.969813,"unsaturation":1,"rn":"25637-18-7","mfcd":"MFCD06797467","bpLow":"79","bpHigh":80,"bpPressure":12}},{"smiles":"C2(=CC(Br)=CC1(=NON=C12))","solvent":"CDCl3","nucleus":"1H","names":["5-bromo-2,1,3-benzoxadiazole","5-Brom-2,1,3-benzoxadiazol"],"ocl":{"idCode":"deuH`FdPqDfUmkafZVf`@","coordinates":"!BRGuH@oy?RGvH_V@Z?g|livAe"},"jcampURL":"./jcamp/161527.jdx","meta":{"mw":199.00682,"mf":"C6H3N2OBr","em":197.942874,"unsaturation":6,"rn":"51376-06-8","mfcd":"MFCD02682026","mpLow":"72","mpHigh":"74"}},{"smiles":"C2(C(=O)O)(=CC(C=1(OC=CC=1))=CN=C2)","solvent":"DMSO","nucleus":"1H","names":["5-(2-furyl)nicotinic","acid","5-(2-furyl)nicotinic acid","5-(2-Furyl)nicotinsäure"],"ocl":{"idCode":"dg~L@FAER[eWexSmh@JZD@@","coordinates":"!B@[~w_Tc}?g~H@ha}RGuH@d`BLLuN`ERDpJX"},"jcampURL":"./jcamp/161533.jdx","meta":{"mw":189.16958,"mf":"C10H7NO3","em":189.042594,"unsaturation":8,"rn":"857283-84-2","mfcd":"MFCD06410257","mpLow":"261","mpHigh":"263"}},{"smiles":"C1(=CN=C(C(=C1)N2(CCCCC2))C#N)","solvent":"CDCl3","nucleus":"1H","names":["3-piperidin-1-ylpyridine-2-carbonitrile","3-Piperidin-1-ylpyridin-2-carbonitril"],"ocl":{"idCode":"dg@@@qlbTRbTJWB]|AAUQ@@","coordinates":"!BrHKH`da}_`AH@m\\BRHK~`C^}_hCW`c\\B?h@"},"jcampURL":"./jcamp/161539.jdx","meta":{"mw":187.24522,"mf":"C11H13N3","em":187.110947,"unsaturation":7,"rn":"780802-33-7","mfcd":"MFCD08690241","mpLow":"67","mpHigh":"69"}},{"smiles":"C1(=CC(=NC(=C1)N2(CCCCC2))C=O)","solvent":"CDCl3","nucleus":"1H","names":["6-piperidinopyridine-2-carbaldehyde","6-Piperidinopyridin-2-carboxaldehyd"],"ocl":{"idCode":"dg}H@LxDee[mVD{X@bjb@@","coordinates":"!BbKuH?@a}@PBH_Ha|BKvA@Gy?RGrHoPa}ROp"},"jcampURL":"./jcamp/161545.jdx","meta":{"mw":190.24516,"mf":"C11H14N2O","em":190.110613,"unsaturation":6,"rn":"859850-71-8","mfcd":"MFCD08543443"}},{"smiles":"O1(C(=C(N=C1)CBr)C2(=CC=CC=C2))","solvent":"CDCl3","nucleus":"1H","names":["4-(bromomethyl)-5-phenyl-1,3-oxazole"],"ocl":{"idCode":"dk^H`LXLSHeDhXdj[SjV`@`@@","coordinates":"!B`DxlYpC~yQ?jGqbSGvVYw{mTGvT_YWmT"},"jcampURL":"./jcamp/161551.jdx","ranges":[{"from":4.58,"to":4.68,"integration":2,"signals":[{"delta":4.63,"nbAtoms":2,"multiplicity":"s","atoms":[13,14],"diaIDs":["dg~HPLPIe\\QIeUe\\jNzZhHA@A~dHBIU@","dg~HPMxIf|SHhheEeJtklDDeTH@RDADj`"]}]},{"from":7.38,"to":7.56,"integration":3,"signals":[{"delta":7.43,"nbAtoms":1,"multiplicity":"m","atoms":[20],"diaIDs":["dg~HPBxIeLSHiheCDdwG]Tm@ADQPC}HPDRj@"]},{"delta":7.51,"nbAtoms":2,"multiplicity":"m","atoms":[18,19],"diaIDs":["dg~HPMxIf|SHhheEeJtklDDeTH@RDADj`","dg~HPBxIeLSHiheCDdwG]Tm@ADQPC}HPDRj@"]}]},{"from":7.6413125,"to":7.758687500000001,"integration":2,"signals":[{"delta":7.7,"nbAtoms":2,"multiplicity":"d","atoms":[16,17],"diaIDs":["dg~HPMDIf|SHhdlheCSKl@EMTH@RDADj`","dg~HPMDIf|SHhdiieCWKl@QMTH@RDADj`"],"js":[{"coupling":6.95,"multiplicity":"d"}]}]},{"from":7.8500000000000005,"to":7.95,"integration":1,"signals":[{"delta":7.9,"nbAtoms":1,"multiplicity":"s","atoms":[15],"diaIDs":["dg~HPMDIf|SHhdiieCWKl@QMTH@RDADj`"]}]}],"meta":{"mw":238.08352,"mf":"C10H8NOBr","em":236.978925,"unsaturation":7}},{"smiles":"C=2(C=CC(C#N)=NC=2(N1(CCOCC1)))","solvent":"CDCl3","nucleus":"1H","names":["6-morpholin-4-ylpyridine-2-carbonitrile","6-Morpholin-4-ylpyridin-2-carbonitril"],"ocl":{"idCode":"dgH@JzpRe]e[JeNjh@c`@@","coordinates":"!B?hCW_]\\BmxHw?]\\BM{w~@C^BuxHwo_x@u{t"},"jcampURL":"./jcamp/161557.jdx","meta":{"mw":189.21734,"mf":"C10H11N3O","em":189.090212,"unsaturation":7,"rn":"868755-53-7","mfcd":"MFCD08690244","mpLow":"133","mpHigh":"135"}},{"smiles":"O1(C(C)=CC(C=O)=N1)","solvent":"CDCl3","nucleus":"1H","names":["5-methyl-3-isoxazolecarbaldehyde","5-Methyl-3-isoxazolcarboxaldehyd"],"ocl":{"idCode":"daFD@LBdeezYff`@","coordinates":"!B`DxlY~T_@OxXd~h_XFT"},"jcampURL":"./jcamp/161563.jdx","ranges":[{"from":2.4590124999999996,"to":2.5609875,"integration":3,"signals":[{"delta":2.51,"nbAtoms":3,"multiplicity":"d","atoms":[10,11,12],"diaIDs":["difD`JpPfTeevfjZe@GzP`HeT","difD`BQ`fTfy]nfZZ@GzP`HeT"],"js":[{"coupling":0.79,"multiplicity":"d"}]}]},{"from":6.3264375,"to":6.4335625,"integration":1,"signals":[{"delta":6.38,"nbAtoms":1,"multiplicity":"q","atoms":[9],"diaIDs":["difD`JpPfTeevfjZe@GzP`HeT"],"js":[{"coupling":0.95,"multiplicity":"q"}]}]},{"from":10.049999999999999,"to":10.15,"integration":1,"signals":[{"delta":10.1,"nbAtoms":1,"multiplicity":"s","atoms":[8],"diaIDs":["difD`BXPfTfYlfiZf@GzP`HeT"]}]}],"meta":{"mw":111.0997,"mf":"C5H5NO2","em":111.032029,"unsaturation":4,"rn":"62254-74-4","mfcd":"MFCD06797459","mpLow":"31","mpHigh":"33"}},{"smiles":"C1(=NOC(=N1)C)(C2(=CC(=CC=C2)N))","solvent":"CDCl3","nucleus":"1H","names":["3-(5-methyl-1,2,4-oxadiazol-3-yl)aniline","3-(5-Methyl-1,2,4-oxadiazol-3-yl)anilin"],"ocl":{"idCode":"dk_H@HKPrQJHqISBTzV`BH@@","coordinates":"!Bwyg|]{F?j{n@L[]}Mws~o{_}mwvw?@E?"},"jcampURL":"./jcamp/161569.jdx","meta":{"mw":175.19046,"mf":"C9H9N3O","em":175.074562,"unsaturation":7,"rn":"10185-69-0","mfcd":"MFCD08443707","mpLow":"95","mpHigh":"96"}},{"smiles":"O1(C(C)=CC(CO)=N1)","solvent":"CDCl3","nucleus":"1H","names":["(5-methylisoxazol-3-yl)methanol","(5-Methylisoxazol-3-yl)-methanol"],"ocl":{"idCode":"daFD@HCldRbNERuP@@","coordinates":"!ByrshKNj`yZA`yULX_sD"},"jcampURL":"./jcamp/161575.jdx","ranges":[{"from":2.31,"to":2.4099999999999997,"integration":3,"signals":[{"delta":2.36,"nbAtoms":3,"multiplicity":"s","atoms":[9,10,11],"diaIDs":["difD`JpPfTeevfjZi@GzP`HeT"]}]},{"from":3.85,"to":3.9499999999999997,"integration":1,"signals":[{"delta":3.9,"nbAtoms":1,"multiplicity":"s","atoms":[14],"diaIDs":["difD`Ba`fTeY]njZZ@GzP`HeT"]}]},{"from":4.5600000000000005,"to":4.66,"integration":2,"signals":[{"delta":4.61,"nbAtoms":2,"multiplicity":"s","atoms":[12,13],"diaIDs":["difD`BQ`fTfy]njZZbJ@_iB@bUP"]}]},{"from":5.95,"to":6.05,"integration":1,"signals":[{"delta":6,"nbAtoms":1,"multiplicity":"s","atoms":[8],"diaIDs":["difD`BXPfTfYlfiZj@GzP`HeT"]}]}],"meta":{"mw":113.11558,"mf":"C5H7NO2","em":113.047679,"unsaturation":3,"rn":"35166-33-7","mfcd":"MFCD00085129","bpLow":"64","bpPressure":0.2}},{"smiles":"C=2(C=C(C1(=C(C(OCC)=O)SC(C)=N1))C=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["ethyl","2-methyl-4-phenyl-1,3-thiazole-5-carboxylate","ethyl 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate","2-Methyl-4-phenyl-1,3-thiazol-5-carbonsäureethylester"],"ocl":{"idCode":"fhi`b@JBd@HrQQQJFYIKEGAiffBBH@@","coordinates":"!BIrpX{AhP{zVeXACeDqaYWsmTtkA?T^~eX~cczCmT_uD"},"jcampURL":"./jcamp/161581.jdx","ranges":[{"from":1.132225,"to":1.2677749999999999,"integration":3,"signals":[{"delta":1.2,"nbAtoms":3,"multiplicity":"t","atoms":[26,27,28],"diaIDs":["fdy`a@EHhBYxDIL}rsvleAcUMMT@BPaPA~dD@bUP","fdy`a@EXhBYxDIJmrsvleAcUMMT@B@@RB@QJh"],"js":[{"coupling":7.11,"multiplicity":"t"}]}]},{"from":2.6300000000000003,"to":2.73,"integration":3,"signals":[{"delta":2.68,"nbAtoms":3,"multiplicity":"s","atoms":[17,18,19],"diaIDs":["fdy`a@AN|BYtDYEDeMLhmBj\\Uj@HejZb@A~dD@bUP","fdy`a@AN|BYtDYEDeeDhmBjLUj@BejZb@A~dD@bUP"]}]},{"from":4.103337499999999,"to":4.2566625,"integration":2,"signals":[{"delta":4.18,"nbAtoms":2,"multiplicity":"q","atoms":[22,23],"diaIDs":["fdy`a@BRTBYpDIKJkMjmF^cTuSAAB@@RB@QJh"],"js":[{"coupling":7.11,"multiplicity":"q"}]}]},{"from":7.25,"to":7.35,"integration":1,"signals":[{"delta":7.3,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":7.59,"to":7.6899999999999995,"integration":1,"signals":[{"delta":7.64,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]}],"meta":{"mw":247.31722,"mf":"C13H13NO2S","em":247.066699,"unsaturation":null,"rn":"32043-95-1","mfcd":"MFCD07346320","mpLow":"44","mpHigh":"47"}},{"smiles":"C=1(C(=CC=C(C=1)CNC)N2(C(=CC(C)=N2)C))","solvent":"CDCl3","nucleus":"1H","names":["4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methylbenzylamine","4-(3,5-Dimethyl-1H-pyrazol-1-yl)-N-methylbenzylamin"],"ocl":{"idCode":"f`qp@@@P]dbbbbJvRISQij``Jd@@","coordinates":"!BK}KTaK]}chB}b@Bq?g|w?CmTm?uw_[_|mww~_{]}"},"jcampURL":"./jcamp/161587.jdx","meta":{"mw":215.29898,"mf":"C13H17N3","em":215.142247,"unsaturation":7,"rn":"937796-07-1","mfcd":"MFCD08572134"}},{"smiles":"C=2(C(=CN=C(N1(CCCC1))N=2)C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["2-pyrrolidin-1-ylpyrimidine-5-carboxylic","acid","2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid","2-Pyrrolidin-1-ylpyrimidin-5-carbonsäure"],"ocl":{"idCode":"dgD@FzPQInUvWaNv`@jh`@","coordinates":"!BP[~wwR`CbDIAo|`CrHNA_|`CtKKNOsQ{hEd"},"jcampURL":"./jcamp/161593.jdx","meta":{"mw":193.20534,"mf":"C9H11N3O2","em":193.085127,"unsaturation":6,"rn":"253315-06-9","mfcd":"MFCD09054869","mpLow":"293.5","mpHigh":"295"}},{"smiles":"C2(=NC(N1(CCCC1))=NC=C2(CO))","solvent":"CDCl3","nucleus":"1H","names":["(2-pyrrolidin-1-ylpyrimidin-5-yl)methanol","(2-Pyrrolidin-1-ylpyrimidin-5-yl)methanol"],"ocl":{"idCode":"dk_H@JXPRVUvUntz@Bjb@@","coordinates":"!BbLHh@xaBP[?H@|bC`W?H@}Brsc|t^zAY"},"jcampURL":"./jcamp/161599.jdx","meta":{"mw":179.22222,"mf":"C9H13N3O","em":179.105862,"unsaturation":5,"rn":"937796-11-7","mfcd":"MFCD09863240","mpLow":"69","mpHigh":"70"}},{"smiles":"N=2(C=C(C(=O)OC1(=C(C(=C(C(=C1F)F)F)F)F))C=NC=2N3(CCCC3))","solvent":"CDCl3","nucleus":"1H","names":["pentafluorophenyl","2-pyrrolidin-1-ylpyrimidine-5-carboxylate","pentafluorophenyl 2-pyrrolidin-1-ylpyrimidine-5-carboxylate","2-Pyrrolidin-1-ylpyrimidin-5-carbonsäurepentafluorphenylester"],"ocl":{"idCode":"fi{pb`HiKjpI@d`rPEHJdDfYn[e]eyIN^c`bHjX@JjB@@","coordinates":"!BJOvAOtaBMsth?[y@JOvAO|aBrLHh?T`B_`BH?_x?R@IH?Xa}bOsH?S@rSk?Tvr@Y"},"jcampURL":"./jcamp/161605.jdx","meta":{"mw":359.2534,"mf":"C15H10N3O2F5","em":359.069317,"unsaturation":10,"rn":"946409-38-7","mfcd":"MFCD09817560","mpLow":"143","mpHigh":"144"}},{"smiles":"C=1(C(=C(C=CC=1)S(=O)(=O)N2(CCOCC2))C=O)","solvent":"DMSO","nucleus":"1H","names":["2-(morpholinosulfonyl)benzaldehyde","2-(Morpholinosulfonyl)benzaldehyd"],"ocl":{"idCode":"fhi`R@LPPxH@cIICEDeDleNmyZhJHa`@@","coordinates":"!B?h@Aoxb}Mww~_|a|MxK~_xa}bGvwo_z@MwuH?Oz?MpH"},"jcampURL":"./jcamp/161611.jdx","meta":{"mw":255.29322,"mf":"C11H13NO4S","em":255.056529,"unsaturation":null,"rn":"862500-24-1","mfcd":"MFCD09817561","mpLow":"98","mpHigh":"100.5"}},{"smiles":"C=1(C(=C(C=CC=1)S(=O)(=O)N2(CCOCC2))CBr)","solvent":"CDCl3","nucleus":"1H","names":["4-{[2-(bromomethyl)phenyl]sulfonyl}morpholine","4-{[2-(Brommethyl)phenyl]sulfonylmorpholin"],"ocl":{"idCode":"fhiaa@EBdDFIPHrIQQJQVYKfoAhHEbjb@@","coordinates":"!BRGw~otb}m{uH@oy??g?~`@F?bKtw__y?rGrH_Xa}ROp"},"jcampURL":"./jcamp/161617.jdx","meta":{"mw":320.20616,"mf":"C11H14NO3BrS","em":318.987775,"unsaturation":null,"rn":"941717-06-2","mfcd":"MFCD09879984","mpLow":"71.5","mpHigh":"73.5"}},{"smiles":"C=1(C(=C(C=CC=1)S(=O)(=O)N2(CCOCC2))CO)","solvent":"CDCl3","nucleus":"1H","names":["[2-(morpholinosulfonyl)phenyl]methanol","[2-(Morpholinosulfonyl)phenyl]methanol"],"ocl":{"idCode":"fhi`R@LPPxH@cIICEDeDleNmyZhJHb`@@","coordinates":"!B?h@Aoxb}Mww~_|a|MxK~_xa}bGvwo_z@MwuH?Oy?MpH"},"jcampURL":"./jcamp/161623.jdx","meta":{"mw":257.3091,"mf":"C11H15NO4S","em":257.072179,"unsaturation":null,"rn":"937796-15-1","mfcd":"MFCD09817562","mpLow":"109.5","mpHigh":"110.5"}},{"smiles":"C=1(C(=C(C=CC=1)S(=O)(=O)N2(CCOCC2))CNC)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-2-(morpholinosulfonyl)benzylamine","N-Methyl-2-(morpholinosulfonyl)benzylamin"],"ocl":{"idCode":"fdyQb@LA`ap@cIICEDeDljiuoKUAQDU@@@","coordinates":"!B?h@Aoxb}Mww~_|a|MxK~_xa}bGvwo_z@MwuH?Oy?MpHw_P"},"jcampURL":"./jcamp/161629.jdx","meta":{"mw":270.35192,"mf":"C12H18N2O3S","em":270.103813,"unsaturation":null,"rn":"941717-08-4","mfcd":"MFCD09879987","mpLow":"68","mpHigh":"70.5"}},{"smiles":"C1(=C(C=CS1)Br)(Br)","solvent":"CDCl3","nucleus":"1H","names":["2,3-dibromothiophene"],"ocl":{"idCode":"gOpLAbHHnHdrq]MR@@","coordinates":"!B?Mk|I_yl@ek}V`C~"},"jcampURL":"./jcamp/161635.jdx","meta":{"mw":241.93388,"mf":"C4H2Br2S","em":239.824392,"unsaturation":null}},{"smiles":"N1(C=C(C(C(F)(F)F)=N1)C(=O)O)(C)","solvent":"DMSO","nucleus":"1H","names":["1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic","acid","1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid","1-Methyl-5-(trifluormethyl)-1H-pyrazol-4-carbonsäure"],"ocl":{"idCode":"dkmDpJ{SBPRPrPrJPqJISijfif`@","coordinates":"!Btl~@LV}JTv_jGw?~YyMSFNT_?g?RtK|q"},"jcampURL":"./jcamp/161641.jdx","meta":{"mw":194.1117,"mf":"C6H5N2O2F3","em":194.030312,"unsaturation":4,"rn":"113100-53-1","mfcd":"MFCD01936005","mpLow":"203"}},{"smiles":"N1(C=C(C(=N1)C(F)(F)F)C(Cl)=O)(C)","solvent":"Acetone","nucleus":"1H","names":["1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl","chloride","1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride","1-Methyl-3-(trifluormethyl)-1H-pyrazol-4-carbonylchlorid"],"ocl":{"idCode":"dkmHHFE@bIdEdMdDfygiXYiZjh@@","coordinates":"!B`D{RtBqg@O{eG~h_KA`Xd|wP`CEoRoy?"},"jcampURL":"./jcamp/161647.jdx","meta":{"mw":212.55776,"mf":"C6H4N2OClF3","em":211.996424,"unsaturation":4,"rn":"126674-98-4","mfcd":"MFCD04115394","bpLow":"122","bpHigh":123,"bpPressure":5.5}},{"smiles":"C=1(N=CNC=1Cl)(Cl)","solvent":"DMSO","nucleus":"1H","names":["4,5-dichloro-1H-imidazole"],"ocl":{"idCode":"gOtDDqDVHRYXnej@@","coordinates":"!B_RU??ozS?iLBQWte"},"jcampURL":"./jcamp/161653.jdx","meta":{"mw":136.96888,"mf":"C3H2N2Cl2","em":135.959502,"unsaturation":3}},{"smiles":"S1(C(=CC=C1Br)C(=O)C)","solvent":"CDCl3","nucleus":"1H","names":["5-Bromo-2-thienyl","methyl","ketone"],"ocl":{"idCode":"didHPNCDPHRYWbjfid@@","coordinates":"!B?]i}I_yl?Ui??owE@QM}V`"},"jcampURL":"./jcamp/161659.jdx","meta":{"mw":205.0747,"mf":"C6H5OBrS","em":203.924446,"unsaturation":null}},{"smiles":"C(C=1(C=C(CNC)C=CC=1))(F)(F)F","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-[3-(trifluoromethyl)benzyl]amine","N-Methyl-N-[3-(trifluormethyl)-benzyl]-amin"],"ocl":{"idCode":"dkn@pMBPRPrPrJPqIPhYj`@j@@","coordinates":"!Ba~uV@FBuUsvW`o{_U{vWo_{_UxIWOY^B"},"jcampURL":"./jcamp/161666.jdx","meta":{"mw":189.1794,"mf":"C9H10NF3","em":189.076533,"unsaturation":4,"rn":"90390-07-1","mfcd":"MFCD04115410"}},{"smiles":"C(OC(C)(C)C)(N2(CCC(OC=1(C=CC(=CC=1)C(=O)O))CC2))=O","solvent":"DMSO","nucleus":"1H","names":["4-{[1-(tert-butoxycarbonyl)-4-piperidinyl]oxy}benzoic","acid","4-{[1-(tert-Butoxycarbonyl)-4-piperidinyl]oxy}benzoic acid","4-{[1-(tert.-Butoxycarbonyl)-4-piperidinyl]-oxy}-benzoesäure"],"ocl":{"idCode":"fncaP@L@QZk\\bbTTbUrTRVTtYNVjjjj@BZ@@@","coordinates":"!Bm?u~o{\\BM?tA@K]}_k~w@jP[m?rw@k_}m?qw?Wz?u{rw_[_}]pHwoPE?mpH"},"jcampURL":"./jcamp/161672.jdx","meta":{"mw":321.37162,"mf":"C17H23NO5","em":321.157624,"unsaturation":7,"rn":"162046-56-2","mfcd":"MFCD06658985","mpLow":"175","mpHigh":"177"}},{"smiles":"C(C2(CCN(CC1(=CC=CC=C1))CC2))N","solvent":"CDCl3","nucleus":"1H","names":["(1-benzyl-4-piperidinyl)methylamine"],"ocl":{"idCode":"foAP@@@VRiUyUZ\\LzjjBBH@@","coordinates":"!BjKswhmz?H\\AA@@b]mtK^O|`|HTBHWPa]MrKHo@"},"jcampURL":"./jcamp/161678.jdx","meta":{"mw":204.3158,"mf":"C13H20N2","em":204.162648,"unsaturation":5}},{"smiles":"C1(=CC(=C2(OCCC2(=C1)))C=O)(Br)","solvent":"CDCl3","nucleus":"1H","names":["5-Bromo-2,3-dihydrobenzo[b]furan-7-carbaldehyde","5-Brom-2,3-dihydrobenzo[b]furan-7-carboxaldehyd"],"ocl":{"idCode":"dclD`ITLQIeYUiiv@Bib@@","coordinates":"!Bb@K~@Da}b@JH@ha}?`A`YV@ZmpHlF@"},"jcampURL":"./jcamp/161684.jdx","meta":{"mw":227.05658,"mf":"C9H7O2Br","em":225.962941,"unsaturation":6,"rn":"281678-73-7","mfcd":"MFCD06200892","mpLow":"94","mpHigh":"95"}},{"smiles":"C=1(C(C(=O)O)=C(N)C(=CC=1)C(=O)OC)","solvent":"DMSO","nucleus":"1H","names":["Methyl","2-amino-3-carboxybenzoate","Methyl 2-amino-3-carboxybenzoate","2-Amino-3-carboxybenzoesäuremethylester"],"ocl":{"idCode":"dg^B@NACmIen^z]Z``a`@@","coordinates":"!BWg|hOU\\CJ@JwPkx?PTAW?U_}M|H~wtG@UpL"},"jcampURL":"./jcamp/161690.jdx","meta":{"mw":195.17346,"mf":"C9H9NO4","em":195.053159,"unsaturation":6,"rn":"253120-47-7","mfcd":"MFCD06200897","mpLow":"160","mpHigh":"167"}},{"smiles":"CNCCNC(OCC=C)=O","solvent":"CDCl3","nucleus":"1H","names":["allyl","N-[2-(methylamino)ethyl]carbamate","allyl N-[2-(methylamino)ethyl]carbamate","N-[2-(Methylamino)ethyl]-carbamidsäureallylester"],"ocl":{"idCode":"dmUD@LdDRYUWZjf`@","coordinates":"!B_g}H_[]}b@Jw@ha}M?vH@k\\Bmwt"},"jcampURL":"./jcamp/161696.jdx","meta":{"mw":158.20016,"mf":"C7H14N2O2","em":158.105528,"unsaturation":2,"rn":"188403-10-3","mfcd":"MFCD08690326"}},{"smiles":"C1(C(C1)C2(=CC=NC=C2))(C=O)","solvent":"CDCl3","nucleus":"1H","names":["2-pyrid-4-ylcyclopropanecarbaldehyde"],"ocl":{"idCode":"dmNH@EAIYyWBeVj@B@@","coordinates":"!BBGvH?HA~@hbH?PE?ROrH_Xa}b@H"},"jcampURL":"./jcamp/161702.jdx","meta":{"mw":147.17646,"mf":"C9H9NO","em":147.068414,"unsaturation":6}},{"smiles":"C1(C=3(C=CC=CC=3(C=2(C=CC=CC1=2))))(COC(N4(CCNCC4C(O)=O))=O).Cl","solvent":"DMSO","nucleus":"1H","names":["1-(9-H-fluoren-9-ylmethyl)","hydrogen","(2S)-piperazine-1,2-dicarboxylate","hydrochloride","hemihydrate"],"ocl":{"idCode":"fmwPR@BAaaw`QFAJIQJIQQZJUIKZCGKYcVuUUTt@@@TDFH@","coordinates":"!BQnhhPj`}?bA~W}]BjDHhw[_}?bC~HGBrce?w?Oy?rDKTVuiPXAfKVy@fxJZZK~jofmBKvp"},"jcampURL":"./jcamp/161708.jdx","meta":{"mw":388.84974,"mf":"C20H21N2O4Cl","em":388.118985,"unsaturation":11}},{"smiles":"C=1(C=CC=2(N(C(=NC=2(C=1))C)CC(O)=O))","solvent":"DMSO","nucleus":"1H","names":["(2-methyl-1H-benzimidazol-1-yl)acetic","acid","0.5","hydrate","(2-methyl-1H-benzimidazol-1-yl)acetic acid","(2-Methyl-benzoimidazol-1-yl)-essigsäure Hemihydrat"],"ocl":{"idCode":"dg}D@BdDrJYQQQH}IvuTC@P@@","coordinates":"!BPPAHoO]B`XBXSA]leV@`zYh`[qTtAMSxpNd"},"jcampURL":"./jcamp/161714.jdx","meta":{"mw":190.2014,"mf":"C10H10N2O2","em":190.074228,"unsaturation":7,"rn":"40332-17-0","mfcd":"MFCD00621731","mpLow":"254","mpHigh":"256"}},{"smiles":"C12(=C(C=C(C(OC)=O)C=C1)N=CN=C2O)","solvent":"DMSO","nucleus":"1H","names":["methyl","4-hydroxyquinazoline-7-carboxylate"],"ocl":{"idCode":"foAQ`@IV@arSKZvjIQkMP@@D@@@","coordinates":"!B_d@w@daBM{uH_Wx@RHIH`da}?hAH@d`B?hC~`@"},"jcampURL":"./jcamp/161720.jdx","meta":{"mw":204.18452,"mf":"C10H8N2O3","em":204.053493,"unsaturation":8}},{"smiles":"C=2(C1(=C(C=CC=C1Br)NC=2))(C(=O)O)","solvent":"DMSO","nucleus":"1H","names":["4-bromo-1H-indole-3-carboxylic","acid"],"ocl":{"idCode":"dk^D`NtpqLbbbTTlX^V@bIX`@","coordinates":"!BZa~KA|AYZf}??fioiyL`jUOXqQ}rtK?q"},"jcampURL":"./jcamp/161726.jdx","meta":{"mw":240.05564,"mf":"C9H6NO2Br","em":238.95819,"unsaturation":7}},{"smiles":"C1(=C(F)C(=C(C(F)=C1(F))F)OC(C2(CCN(CC2)C(=O)OC(C)(C)C))=O)(F)","solvent":"CDCl3","nucleus":"1H","names":["1-tert-butyl","4-(pentafluorophenyl)","piperidine-1,4-dicarboxylate","1-tert-butyl 4-(pentafluorophenyl) piperidine-1,4-dicarboxylate","Piperidin-1,4-dicarbonsäure-1-tert.-butyl-4-(pentafluorphenyl)-ester"],"ocl":{"idCode":"fmg`R`LzmUhI@d`rPEHJdDfYn[e]mkddy`bHjZjijh`@@","coordinates":"!BbOvH@`E??`BH?[]}bOvH@oy??g~H?X`B?`BH?Tc|@W~H_Xa}_g~H_Xc|?g~H__y?bOrHoP"},"jcampURL":"./jcamp/161732.jdx","meta":{"mw":395.32292,"mf":"C17H18NO4F5","em":395.115599,"unsaturation":7,"rn":"294885-28-2","mfcd":"MFCD09879992","mpLow":"84","mpHigh":"86.5"}},{"smiles":"C1(C(=O)OC)(=CC(Br)=CN=C1)","solvent":"CDCl3","nucleus":"1H","names":["methyl","5-bromonicotinate"],"ocl":{"idCode":"dmvD`BFPqDfU^zZ@BZ@@","coordinates":"!Bmww~_s]|M?vw?[_|M?q~@K]}M?p"},"jcampURL":"./jcamp/161738.jdx","meta":{"mw":216.03364,"mf":"C7H6NO2Br","em":214.95819,"unsaturation":5}},{"smiles":"[N+]([O-])(=O)C=2(C=CC=1(NC(C(=O)O)=C(C=1C=2)C3(=CC=CC=C3)))","solvent":"DMSO","nucleus":"1H","names":["5-nitro-3-phenyl-1H-indole-2-carboxylic","acid","5-nitro-3-phenyl-1H-indole-2-carboxylic acid","5-Nitro-3-phenyl-1H-indol-2-carbonsäure"],"ocl":{"idCode":"fj}PPBHF@aNXRcdfyVyYugdmFbUh@bXHFB@@@","coordinates":"!BMxK~PJm{OzXZgrm{J{m??nh_Tqcegv^So{GRLA?eTqbSFId?^uSRt@"},"jcampURL":"./jcamp/161744.jdx","meta":{"mw":282.2544,"mf":"C15H10N2O4","em":282.064058,"unsaturation":12,"rn":"14182-37-7","mfcd":"MFCD00054540","mpLow":"290"}},{"smiles":"C1(=NC(=NC=C1Br)SC)(C(=O)O)","solvent":"DMF","nucleus":"1H","names":["5-bromo-2-(methylthio)pyrimidine-4-carboxylic","acid","5-bromo-2-(methylthio)pyrimidine-4-carboxylic acid","5-Brom-2-(methylthio)-pyrimidin-4-carbonsäure"],"ocl":{"idCode":"dcMDPBXYCDTHrJJIJXmtA@u@@@","coordinates":"!BRGuH@oz?RGw~@Dc}?k}H`c\\BRGuH@`"},"jcampURL":"./jcamp/161750.jdx","meta":{"mw":249.0877,"mf":"C6H5N2O2BrS","em":247.925509,"unsaturation":null,"rn":"50593-92-5","mfcd":"MFCD00238866","mpLow":"156","mpHigh":"157"}},{"smiles":"C(=COCC)C(O)=O","solvent":"CDCl3","nucleus":"1H","names":["3-ethoxyacrylic","acid","3-ethoxyacrylic acid","3-Ethoxyacrylsäure"],"ocl":{"idCode":"daxL@@RdfuVfhHr@","coordinates":"!B_g~w_Xc}bOrH?Xc|bOt"},"jcampURL":"./jcamp/161756.jdx","meta":{"mw":116.11552,"mf":"C5H8O3","em":116.047345,"unsaturation":2,"rn":"6192-01-4","mfcd":"MFCD01566841","mpLow":"109","mpHigh":"111"}},{"smiles":"C=1(C=CC(OC)=CC=1)(C(=NO)N)","solvent":"DMSO","nucleus":"1H","names":["N'-hydroxy-4-methoxybenzenecarboximidamide","N'-Hydroxy-4-methoxybenzolcarboximidamid"],"ocl":{"idCode":"dcMD@ITMRfuvVz`@f`HF@","coordinates":"!BmpJH@g\\C?hBw_G_|?hBw@k_}?`Bw@`"},"jcampURL":"./jcamp/161762.jdx","meta":{"mw":166.1794,"mf":"C8H10N2O2","em":166.074228,"unsaturation":5,"rn":"5373-87-5","mfcd":"MFCD00816993","mpLow":"119","mpHigh":"121"}},{"smiles":"C12(OCCO1)(CCC(CC2)=O)","solvent":"CDCl3","nucleus":"1H","names":["1,4-dioxaspiro[4.5]decan-8-one","1,4-Dioxaspiro[4.5]decan-8-on","1,4-Cyclohexanedione monoethyleneacetal","1,4-Cyclohexandion monoethylenacetal"],"ocl":{"idCode":"dmLL@@xTfUyZZUZjjj@@","coordinates":"!B`W?H@w\\}`[~Aow\\}VMOgDqWoVa|"},"jcampURL":"./jcamp/161768.jdx","meta":{"mw":156.18028,"mf":"C8H12O3","em":156.078645,"unsaturation":3,"rn":"4746-97-8","mfcd":"MFCD00010214","mpLow":"74","mpHigh":"76"}},{"smiles":"S(C1(=CC=C([N+]([O-])=O)C=C1))(=O)(=O)Cl","solvent":"CDCl3","nucleus":"1H","names":["4-nitrobenzene-1-sulfonyl","chloride"],"ocl":{"idCode":"dknBQESMLHb@aYOlbdLRVTFYX@I`@@","coordinates":"!BrGrdYAmdbGw~_x`BbGvH_Ta|BOw~_tc|"},"jcampURL":"./jcamp/161775.jdx","meta":{"mw":221.61976,"mf":"C6H4NO4ClS","em":220.954956,"unsaturation":null}},{"smiles":"C=1(C(F)=CC=CC=1)(C=O)","solvent":"CDCl3","nucleus":"1H","names":["2-fluorobenzaldehyde"],"ocl":{"idCode":"didH`ABPRYeVz@`P@@","coordinates":"!BbOs~@Hc}bOrw?Hc|bOvw?P"},"jcampURL":"./jcamp/161781.jdx","meta":{"mw":124.1137,"mf":"C7H5OF","em":124.032443,"unsaturation":5}},{"smiles":"N1(N=C(C=C1(C))C)(C=2(C=CC(N)=CC=2))","solvent":"CDCl3","nucleus":"1H","names":["4-(3,5-dimethyl-1H-pyrazol-1-yl)aniline"],"ocl":{"idCode":"dg@@@b|dTTTQVqUisUA@R@@","coordinates":"!BSqHTQG\\}}h@}BHCq`W?WoClT]suwwS^|]st"},"jcampURL":"./jcamp/161787.jdx","meta":{"mw":187.24522,"mf":"C11H13N3","em":187.110947,"unsaturation":7}},{"smiles":"S1(C(C(=S)N)=CC=C1)","solvent":"DMSO","nucleus":"1H","names":["thiophene-2-carbothioamide"],"ocl":{"idCode":"daF@PD@HHHR[e[fii@@","coordinates":"!BilA{UF@ZFIOjXAbl@Ox"},"jcampURL":"./jcamp/161793.jdx","meta":{"mw":143.2337,"mf":"C5H5NS2","em":142.986339,"unsaturation":null}},{"smiles":"N1(C(C)(C)C)(C(=CC(=N1)C)C(=O)Cl)","solvent":"CDCl3","nucleus":"1H","names":["1-(tert-butyl)-3-methyl-1H-pyrazole-5-carbonyl","chloride"],"ocl":{"idCode":"dkmH`BY@bDfygiXYijjd@@","coordinates":"!BABnYwv@ZFIOjXAbl?g|@?ha}mwt`^bpX"},"jcampURL":"./jcamp/161799.jdx","meta":{"mw":200.66822,"mf":"C9H13N2OCl","em":200.07164,"unsaturation":4}},{"smiles":"N1(=C(N=C(C=C1C(=O)OC)C)Cl)","solvent":"CDCl3","nucleus":"1H","names":["methyl","2-chloro-6-methylpyrimidine-4-carboxylate","methyl 2-chloro-6-methylpyrimidine-4-carboxylate","2-Chlor-6-methylpyrimidin-4-carbonsäuremethylester"],"ocl":{"idCode":"dcMD`DrUBHrJIJIRut@QM@@@","coordinates":"!BbOqH__z@R@IH@ha}?h@A@Oy?ROrH_P"},"jcampURL":"./jcamp/161805.jdx","meta":{"mw":186.59758,"mf":"C7H7N2O2Cl","em":186.019605,"unsaturation":5,"rn":"89793-11-3","mfcd":"MFCD00117906","mpLow":"110","mpHigh":"111"}},{"smiles":"N1(C(C(=O)OC)CCC=2(C1=CC=CC=2)).Cl","solvent":"DMSO","nucleus":"1H","names":["methyl","1,2,3,4-tetrahydroquinoline-2-carboxylate","hydrochloride"],"ocl":{"idCode":"do~D`Fc@bDEem[VUmvjj@B@@","coordinates":"!B`YW~`K\\BrOpw_Xc}?`BH?Hc|?`CH?\\bBR@IH_P"},"jcampURL":"./jcamp/161811.jdx","meta":{"mw":227.69016,"mf":"C11H14NO2Cl","em":227.071306,"unsaturation":5}},{"smiles":"C(OC(C)(C)C)(=O)NCCC#N","solvent":"CDCl3","nucleus":"1H","names":["tert-butyl","N-(2-cyanoethyl)carbamate","tert-butyl N-(2-cyanoethyl)carbamate","N-(2-Cyanethyl)-carbamidsäure-tert.-butylester"],"ocl":{"idCode":"dcuD@LtDrJIJQUMUUV@@","coordinates":"!B?`BH?C_|rOwW?XcurAqm[{_|M?wW_P"},"jcampURL":"./jcamp/161817.jdx","meta":{"mw":170.21116,"mf":"C8H14N2O2","em":170.105528,"unsaturation":3,"rn":"53588-95-7","mfcd":"MFCD02180880","bpLow":"125","bpPressure":3}},{"smiles":"S(C=1(C=CC(C(F)(F)F)=CC=1))(=O)(=O)Cl","solvent":"CDCl3","nucleus":"1H","names":["4-(trifluoromethyl)benzene-1-sulfonyl","chloride","4-(trifluoromethyl)benzene-1-sulfonyl chloride","4-(Trifluormethyl)-benzol-1-sulfonsäurechlorid"],"ocl":{"idCode":"dg\\DhDpHb@cY@yByCHiCDeeHLrp@UP@@","coordinates":"!BjHHTeJnTJCw~wzaBjCthORaBJCwxG^AJug|"},"jcampURL":"./jcamp/161823.jdx","meta":{"mw":244.61976,"mf":"C7H4O2ClF3S","em":243.957261,"unsaturation":null,"rn":"2991-42-6","mfcd":"MFCD00042422","mpLow":"30","mpHigh":"34","bpLow":"118","bpHigh":120,"bpPressure":18}},{"smiles":"C(C=1(C=CC(=CC=1)Br))(=O)CO","solvent":"CDCl3","nucleus":"1H","names":["1-(4-bromophenyl)-2-hydroxyethan-1-one","1-(4-Bromphenyl)-2-hydroxyethan-1-on"],"ocl":{"idCode":"dmtD`ATLQIe]nf`@f`@@","coordinates":"!BmpHw__x@MpHw@ox@mpK~@G]}M?p"},"jcampURL":"./jcamp/161829.jdx","meta":{"mw":215.04558,"mf":"C8H7O2Br","em":213.962941,"unsaturation":5,"rn":"3343-45-1","mfcd":"MFCD00174275","mpLow":"137","mpHigh":"142"}},{"smiles":"N1(CCNCC1)(C2(=C(C)C=CC=C2)).Cl.Cl","solvent":"DMSO","nucleus":"1H","names":["1-(2-methylphenyl)piperazine","dihydrochloride"],"ocl":{"idCode":"do]@PDlHbHa@zYVWfs^hJHb@@","coordinates":"!B?aFnaXc|?k~w@hc}?hBw?U]}J@HAotc|U?s~@@"},"jcampURL":"./jcamp/161835.jdx","meta":{"mw":249.18392,"mf":"C11H18N2Cl2","em":248.084702,"unsaturation":3}},{"smiles":"N2(C1(=C(C=CC(=C1)F)C(=C2)CC(C(O)=O)N))","solvent":"DMSO","nucleus":"1H","names":["2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic","acid"],"ocl":{"idCode":"f`qPb@FF]xD`drmnmuNBe@DUULH@@","coordinates":"!BOrZk^~T`OzZ?if]SyZAgKG?~Tqa?L\\wOTqcRtG|q"},"jcampURL":"./jcamp/161842.jdx","meta":{"mw":222.21834,"mf":"C11H11N2O2F","em":222.080456,"unsaturation":7}},{"smiles":"S(C=1(C=C2(C=CC=CC2(=CC=1))))(=O)(=O)Cl","solvent":"CDCl3","nucleus":"1H","names":["2-naphthalenesulfonyl","chloride"],"ocl":{"idCode":"dg|DPDpHb@cHiCDeLdLg\\l@@@@@@","coordinates":"!BR@IH@c\\BRKuH@oy?RGuH__z?RGqH_Ta}bGp"},"jcampURL":"./jcamp/161848.jdx","meta":{"mw":226.68258,"mf":"C10H7O2ClS","em":225.985527,"unsaturation":null}},{"smiles":"N2(C1(=NC=CC=C1))(CCNCC2)","solvent":"CDCl3","nucleus":"1H","names":["1-(2-pyridinyl)piperazine"],"ocl":{"idCode":"dco@@@sTieg^aWP`hjH@@","coordinates":"!BMpHh@c]}?dC~PK\\B?g}H@e]}mww~_p"},"jcampURL":"./jcamp/161854.jdx","meta":{"mw":163.22322,"mf":"C9H13N3","em":163.110947,"unsaturation":5}},{"smiles":"S(=O)(C=2(C=CC=C1(C=2(C=CC=C1))))(=O)Cl","solvent":"CDCl3","nucleus":"1H","names":["1-naphthalenesulfonyl","chloride"],"ocl":{"idCode":"dg|DPDpHb@cHiCEDhcJg\\l@@@@@@","coordinates":"!BhKiw`da|_g~H?[\\C?g~H@oy?mpNH?Tb}B@H"},"jcampURL":"./jcamp/161860.jdx","meta":{"mw":226.68258,"mf":"C10H7O2ClS","em":225.985527,"unsaturation":null}},{"smiles":"N1(C=2(C=CC=CC=2(C(=C1)C(OC)=O)))","solvent":"DMSO","nucleus":"1H","names":["methyl","1H-indole-3-carboxylate"],"ocl":{"idCode":"dk^D@IADfVyWz]MjdHB@@","coordinates":"!Bs\\}?LRqgTq`@?nV_za}TAAbSpIe@fURD"},"jcampURL":"./jcamp/161866.jdx","meta":{"mw":175.18646,"mf":"C10H9NO2","em":175.063329,"unsaturation":7}},{"smiles":"C(OC1(=CC=C(B(O)O)C=C1))(F)(F)F","solvent":"DMSO","nucleus":"1H","names":["4-(trifluoromethoxy)phenylboronic","acid"],"ocl":{"idCode":"dg\\LHBNpdDdLdMhLbdJbRrdkUP@U@@@","coordinates":"!B^~wV@ICUU}uWPkx`UsuWPa]BUsvWPe\\}?b@"},"jcampURL":"./jcamp/161872.jdx","meta":{"mw":205.92664,"mf":"C7H6O3BF3","em":206.036209,"unsaturation":null}},{"smiles":"C(=O)(CCC1(=CC=C(C=C1)O))OCC","solvent":"CDCl3","nucleus":"1H","names":["ethyl","3-(4-hydroxyphenyl)propanoate"],"ocl":{"idCode":"dg\\L@@RtfU^U}Mjj@B@@","coordinates":"!B?g~w?X`Cu{rH?G^}bOw~_x`BRGuH?Xc|RGt"},"jcampURL":"./jcamp/161878.jdx","meta":{"mw":194.22916,"mf":"C11H14O3","em":194.094295,"unsaturation":5}},{"smiles":"C1(=C(C=CC(=C1)N)Br)(C)","solvent":"CDCl3","nucleus":"1H","names":["4-bromo-3-methylaniline"],"ocl":{"idCode":"dif@`ACDrJJIEn`HH@@","coordinates":"!B?hCW@h`B?hBw__z@r@K~@@"},"jcampURL":"./jcamp/161884.jdx","meta":{"mw":186.05152,"mf":"C7H8NBr","em":184.98401,"unsaturation":4}},{"smiles":"C=1(C(=CC(Cl)=NC=1)C(CBr)=O)","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-1-(2-chloropyridin-4-yl)ethanone","2-Brom-1-(2-chlorpyridin-4-yl)-ethanon"],"ocl":{"idCode":"dmvHPEpLRXaI[eXUi`B@@@","coordinates":"!B@W~H?Tc|?g~w_\\a}?g?~_w]}BGt"},"jcampURL":"./jcamp/161891.jdx","meta":{"mw":234.4797,"mf":"C7H5NOBrCl","em":232.924302,"unsaturation":5,"rn":"23794-16-3","mfcd":"MFCD09702373","mpLow":"55","mpHigh":"56.5"}},{"smiles":"S2(C=CC=C2(C=1(OC(=CC=1)C=O)))","solvent":"CDCl3","nucleus":"1H","names":["5-thien-2-yl-2-furaldehyde","5-Thien-2-yl-2-furanaldehyd"],"ocl":{"idCode":"dclD`Ft@cIEDhTlUCMRsTr@@","coordinates":"!BEvMXLq|Zvi}U{v^SyVAgkG?~GvVYwp"},"jcampURL":"./jcamp/161897.jdx","meta":{"mw":178.21064,"mf":"C9H6O2S","em":178.00885,"unsaturation":null,"rn":"32364-30-0","mfcd":"MFCD06740283"}},{"smiles":"S1(C(=CC=C1)C2(=NC=C(C=C2)C=O))","solvent":"CDCl3","nucleus":"1H","names":["6-thien-2-ylnicotinaldehyde","6-Thien-2-ylnicotinaldehyd"],"ocl":{"idCode":"dk^H`FL@cIEDhTlbjUjT@I`@@","coordinates":"!BEtrhKM?eZlCepEe?^~S_y]}e~qS_Y]e?"},"jcampURL":"./jcamp/161903.jdx","meta":{"mw":189.23758,"mf":"C10H7NOS","em":189.024834,"unsaturation":null,"rn":"834884-61-6","mfcd":"MFCD04115421","mpLow":"95","mpHigh":"97"}},{"smiles":"S1(C(=CC=C1)C2(=NC=C(C=C2)CNC))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-(6-thien-2-ylpyrid-3-yl)methylamine","N-Methyl-(6-thien-2-ylpyrid-3-yl)-methylamin"],"ocl":{"idCode":"dg}@`FL@cIEDhTldURmR`AU@@@","coordinates":"!BE|qhsE?ezlCepIe?~qQ_yU?eAqQ_yUe?W~T"},"jcampURL":"./jcamp/161909.jdx","meta":{"mw":204.29628,"mf":"C11H12N2S","em":204.072118,"unsaturation":null,"rn":"886851-41-8","mfcd":"MFCD09064971","mpLow":"65.5","mpHigh":"66.5"}},{"smiles":"C=1(C=CC(=CC=1)C=O)(CN2(CCN(CCC2)C))","solvent":"CDCl3","nucleus":"1H","names":["4-[(4-methylperhydro-1,4-diazepin-1-yl)methyl]benzaldehyde"],"ocl":{"idCode":"fhiQ@@IN@dlkkJjscoL@EUUQ@@@","coordinates":"!B?hAH@ha}?`AH@d`B?hAH@da}D[}hGDRkXJW@mhjoGN\\"},"jcampURL":"./jcamp/161915.jdx","meta":{"mw":232.3258,"mf":"C14H20N2O","em":232.157563,"unsaturation":6}},{"smiles":"C=1(C(=CC=CC=1Br)CN2(CCCN(CC2)C))","solvent":"CDCl3","nucleus":"1H","names":["1-(3-bromobenzyl)-4-methylperhydro-1,4-diazepine","1-(3-Brombenzyl)-4-methylperhydro-1,4-diazepin"],"ocl":{"idCode":"f`qPB@AVAbYEDeBhddjLlz@Bjjh`@@","coordinates":"!BBCvHoKy?BKvHO[y?RGrHoZE?zFpDJzAE`IYrK|Qk"},"jcampURL":"./jcamp/161921.jdx","meta":{"mw":283.21186,"mf":"C13H19N2Br","em":282.073159,"unsaturation":5,"rn":"414885-80-6","mfcd":"MFCD00811036"}},{"smiles":"C=1(C(=CC=CC=1N)CN2(CCCN(CC2)C))","solvent":"CDCl3","nucleus":"1H","names":["3-[(4-methylperhydro-1,4-diazepin-1-yl)methyl]aniline","3-[(4-Methylperhydro-1,4-diazepin-1-yl)-methyl]-anilin"],"ocl":{"idCode":"f`qp@@@\\\\eRjl{wAV}UUPPQ@@@","coordinates":"!BhW?h[K^BABn`QS\\C`IYrKw^Bog?DZ{^CmxMwPky?"},"jcampURL":"./jcamp/161927.jdx","meta":{"mw":219.33074,"mf":"C13H21N3","em":219.173547,"unsaturation":5,"rn":"915707-49-2","mfcd":"MFCD09702378"}},{"smiles":"C=1(C=NC(=NC=1)C2(=CC=C(C=C2)C(Cl)=O))","solvent":"CDCl3","nucleus":"1H","names":["4-pyrimidin-2-ylbenzoyl","chloride","4-pyrimidin-2-ylbenzoyl chloride","4-Pyrimidin-2-ylbenzoylchlorid"],"ocl":{"idCode":"foAQB@EZPBHR[e]e^BlzX@H@@@@","coordinates":"!BbHI~@Dc}@W|H@dc}ROvH@dc}@W|H@dc}ROvH@`"},"jcampURL":"./jcamp/161933.jdx","meta":{"mw":218.64258,"mf":"C11H7N2OCl","em":218.02469,"unsaturation":9,"rn":"679806-84-9","mfcd":"MFCD09064974","mpLow":"172.5","mpHigh":"175"}},{"smiles":"C=2(C=NC(C1(=CC=C(C=C1)CO))=NC=2)","solvent":"CDCl3","nucleus":"1H","names":["(4-pyrimidin-2-ylphenyl)methanol","(4-Pyrimidin-2-ylphenyl)-methanol"],"ocl":{"idCode":"dg}H@ITDee]eVx{h@H@@@@","coordinates":"!BbHIH?PE?B@IH?Tc}b@IH?PE?B@IH?Tc}b@H"},"jcampURL":"./jcamp/161939.jdx","meta":{"mw":186.2134,"mf":"C11H10N2O","em":186.079313,"unsaturation":8,"rn":"100806-78-8","mfcd":"MFCD09064975","mpLow":"76.5","mpHigh":"77.5"}},{"smiles":"C=1(C=NC(=NC=1)C2(=CC=C(C=C2)CNC))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-4-pyrimidin-2-ylbenzylamine","N-Methyl-4-pyrimidin-2-ylbenzylamin"],"ocl":{"idCode":"foAp@@@XmdbbRaRrUFJtA@@EP@@@","coordinates":"!B_`AH?P`BM?rH@dc}mwu~`C_|M?q~@C_|m{tw?@"},"jcampURL":"./jcamp/161945.jdx","meta":{"mw":199.25622,"mf":"C12H13N3","em":199.110947,"unsaturation":8,"rn":"886851-48-5","mfcd":"MFCD09702382","mpLow":"49.5","mpHigh":"54.9"}},{"smiles":"C=1(C=NC(=NC=1)C2(=CC=CC(=C2)N=C=O))","solvent":"CDCl3","nucleus":"1H","names":["2-(3-isocyanatophenyl)pyrimidine"],"ocl":{"idCode":"foAq@@DJtAIVUnuyJse`B@@@@@","coordinates":"!BRGuH@da}R@K~_|a}bGuH?Gz?bGw~@Dc|R@HA@@"},"jcampURL":"./jcamp/161951.jdx","meta":{"mw":197.19658,"mf":"C11H7N3O","em":197.058912,"unsaturation":10}},{"smiles":"C=2(C=NC(C1(=CC=CC(=C1)CN))=NC=2)","solvent":"CDCl3","nucleus":"1H","names":["3-pyrimidin-2-ylbenzylamine","3-Pyrimidin-2-ylbenzylamin"],"ocl":{"idCode":"dg@@@r|dTRTJTMLn`P@AP@@","coordinates":"!BM?rH`gx@m{u~@HbBu?s~o{^}m{vA_}_|m{t"},"jcampURL":"./jcamp/161957.jdx","meta":{"mw":185.22934,"mf":"C11H11N3","em":185.095297,"unsaturation":8,"rn":"910036-92-9","mfcd":"MFCD09702384"}},{"smiles":"C=2(C=NC(C1(=CC=CC(=C1)CCl))=NC=2)","solvent":"CDCl3","nucleus":"1H","names":["2-[3-(chloromethyl)phenyl]pyrimidine","2-[3-(Chlormethyl)-phenyl]-pyrimidin"],"ocl":{"idCode":"dg}@`ITHaIYV{UaNz@H@@@@","coordinates":"!BbHIH?TbB@W?H?Ta}R@K~ota}_`AH@hbB?`@"},"jcampURL":"./jcamp/161963.jdx","meta":{"mw":204.65946,"mf":"C11H9N2Cl","em":204.045425,"unsaturation":8,"rn":"898289-51-5","mfcd":"MFCD09064978","mpLow":"68","mpHigh":"70"}},{"smiles":"S1(C(=C(C=C1)C#N)Br)","solvent":"DMSO","nucleus":"1H","names":["2-bromothiophene-3-carbonitrile","2-Bromthiophen-3-carbonitril"],"ocl":{"idCode":"daF@PNCDPHRY[IjZm@@","coordinates":"!BhKhXTqi`FBrSf@C~dy`"},"jcampURL":"./jcamp/161969.jdx","meta":{"mw":188.04788,"mf":"C5H2NBrS","em":186.90913,"unsaturation":null,"rn":"56182-43-5","mfcd":"MFCD09064981"}},{"smiles":"C1(=CC=CC(=C1)OC2(=CC=CC(=C2)CN)).Cl","solvent":"DMSO","nucleus":"1H","names":["3-phenoxybenzylamine","hydrochloride","3-phenoxybenzylamine hydrochloride","3-Phenoxybenzylamin Hydrochlorid"],"ocl":{"idCode":"f`aaB@OPADXEEEDdeLYFtz`@@H`@@","coordinates":"!BXSXw@d`Buwu~`Da}?`CW@c\\BR@JH@ox@u?w~@C\\B"},"jcampURL":"./jcamp/161975.jdx","meta":{"mw":235.71316,"mf":"C13H14NOCl","em":235.076391,"unsaturation":7,"rn":"376637-85-3","mfcd":"MFCD07781045","mpLow":"185.5","mpHigh":"187"}},{"smiles":"C=1(C=C(C=NC=1OC2(CCOCC2))C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["6-(tetrahydropyran-4-yloxy)nicotinic","acid","6-(tetrahydropyran-4-yloxy)nicotinic acid","6-(Tetrahydropyran-4-yloxy)nicotinsäure"],"ocl":{"idCode":"f`q`P@F@QKrS\\kkJ|D{sP@UUQ@@@","coordinates":"!B@[|wo\\a}?g}H`hc}RGuH@hb}ROrA`Da}rOqH_Hb}"},"jcampURL":"./jcamp/161981.jdx","meta":{"mw":223.22722,"mf":"C11H13NO4","em":223.084459,"unsaturation":6,"rn":"886851-55-4","mfcd":"MFCD09258833","mpLow":"168","mpHigh":"170.5"}},{"smiles":"C=1(C=C(C=NC=1OC2(CCOCC2))C#N)","solvent":"CDCl3","nucleus":"1H","names":["6-(tetrahydropyran-4-yloxy)nicotinonitrile","6-(Tetrahydropyran-4-yloxy)-nicotinonitril"],"ocl":{"idCode":"foAP`@AN@qJUue]ISQjjh@K`@@","coordinates":"!BmxI~_s]}m?w~_{]}mpJw__z@m?pw@gx@m?rw?@"},"jcampURL":"./jcamp/161987.jdx","meta":{"mw":204.22828,"mf":"C11H12N2O2","em":204.089878,"unsaturation":7,"rn":"884507-60-2","mfcd":"MFCD09702388","mpLow":"134","mpHigh":"135"}},{"smiles":"B3(C2(=CC=C(OC1(CCOCC1))N=C2))(OC(C(O3)(C)C)(C)C)","solvent":"CDCl3","nucleus":"1H","names":["2-(tetrahydropyran-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine","2-(Tetrahydropyran-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin"],"ocl":{"idCode":"ffc`R@A@X{ujAJUue]eYbTtXLZjh@Jjjh`@@","coordinates":"!BmxJ~o}_}MpN~os_}mxJw__z@m?pw@ox@u?sQ`D~MWrYKaEoDoGAwoEm["},"jcampURL":"./jcamp/161993.jdx","meta":{"mw":305.18056,"mf":"C16H24NO4B","em":305.179839,"unsaturation":null,"rn":"910036-98-5","mfcd":"MFCD09702390","mpLow":"112","mpHigh":"113.5"}},{"smiles":"C=1(C(=CC=CC=1OCCCN(C)C)CO)","solvent":"CDCl3","nucleus":"1H","names":["{3-[3-(dimethylamino)propoxy]phenyl}methanol","{3-[3-(Dimethylamino)-propoxy]-phenyl}-methanol"],"ocl":{"idCode":"do~D@M@tieUo[ihHHjh@@","coordinates":"!B]pJH@ox@]?vH_[_|m?rH@k]}?`BH_[_|bGs~op"},"jcampURL":"./jcamp/161999.jdx","meta":{"mw":209.28786,"mf":"C12H19NO2","em":209.141579,"unsaturation":4,"rn":"912569-56-3","mfcd":"MFCD09064989"}},{"smiles":"C=1(C(=CC=CC=1OCCCN(C)C)CN)","solvent":"CDCl3","nucleus":"1H","names":["3-[3-(dimethylamino)propoxy]benzylamine","3-[3-(Dimethylamino)-propoxy]-benzylamin"],"ocl":{"idCode":"do}H@MLDieUo[ihHHjh@@","coordinates":"!B]pJH@ox@]?vH_[_|m?rH@k]}?`BH_[_|bGs~op"},"jcampURL":"./jcamp/162005.jdx","meta":{"mw":208.3038,"mf":"C12H20N2O","em":208.157563,"unsaturation":4,"rn":"182963-94-6","mfcd":"MFCD09064990"}},{"smiles":"C=1(C(=CC=CC=1OCCCN(C)C)C(OC)=O)","solvent":"CDCl3","nucleus":"1H","names":["methyl","3-[3-(dimethylamino)propoxy]benzoate","methyl 3-[3-(dimethylamino)propoxy]benzoate","3-[3-(Dimethylamino)-propoxy]-benzoesäuremethylester"],"ocl":{"idCode":"fhqa`@G@QIIem[uXRfh@bjh@@","coordinates":"!Bmwvw?Oy??`BH_[]}?g?~_xa}mwvH@ha}b@JH_Xa|?k|"},"jcampURL":"./jcamp/162011.jdx","meta":{"mw":237.29786,"mf":"C13H19NO3","em":237.136494,"unsaturation":5,"rn":"921938-75-2","mfcd":"MFCD09702393"}},{"smiles":"C=1(C(=CC=CC=1OCCCN(C)C)CNC)","solvent":"CDCl3","nucleus":"1H","names":["3-[3-(dimethylamino)propoxy]-N-methylbenzylamine","3-[3-(Dimethylamino)-propoxy]-N-methylbenzylamin"],"ocl":{"idCode":"f`aQ@@MF@eLjm{OITDDUU@@@","coordinates":"!B]pJH@ox@]?vH_[_|m?rH@k]}?`BH_[_|bGs~o?x@"},"jcampURL":"./jcamp/162017.jdx","meta":{"mw":222.33068,"mf":"C13H22N2O","em":222.173213,"unsaturation":4,"rn":"910037-03-5","mfcd":"MFCD09064992","bpLow":"116","bpPressure":0.3}},{"smiles":"Cl.C1(=C(OCCCN(C)C)C=CC=C1CCl)","solvent":"CDCl3","nucleus":"1H","names":["3-[3-(chloromethyl)phenoxy]-N,N-dimethylpropylamine","hydrochloride","3-[3-(chloromethyl)phenoxy]-N,N-dimethylpropylamine hydrochloride","3-[3-(Chlormethyl)-phenoxy]-N,N-dimethylpropylamin Hydrochlorid"],"ocl":{"idCode":"f`~aA@C\\AD^bDee[uXXJ`BJj`@@","coordinates":"!BbOw~_xa}mww~_?y?bGuw_X`BbGvH@ha}bGs~o|JS"},"jcampURL":"./jcamp/162023.jdx","meta":{"mw":264.19486,"mf":"C12H19NOCl2","em":263.084368,"unsaturation":3,"rn":"926921-62-2","mfcd":"MFCD09702394","mpLow":"100.5","mpHigh":"109"}},{"smiles":"C=1(C=C(C=CC=1OCCCN(C)C)CO)","solvent":"CDCl3","nucleus":"1H","names":["{4-[3-(dimethylamino)propoxy]phenyl}methanol","{4-[3-(Dimethylamino)-propoxy]-phenyl}-methanol"],"ocl":{"idCode":"do~D@EAtieUugihHHjh@@","coordinates":"!BmpJH@g]}?`BH_[_|mpJH@ox@bGvw?Ha|?k~w_P"},"jcampURL":"./jcamp/162029.jdx","meta":{"mw":209.28786,"mf":"C12H19NO2","em":209.141579,"unsaturation":4,"rn":"426831-08-5","mfcd":"MFCD06202771"}},{"smiles":"C=1(C=C(C=CC=1(OCCCN(C)C))Br)","solvent":"CDCl3","nucleus":"1H","names":["3-(4-bromophenoxy)-N,N-dimethylpropylamine","3-(4-Bromphenoxy)-N,N-dimethylpropylamin"],"ocl":{"idCode":"dg^H`MxLQIe]UZf`@jj`@@","coordinates":"!BbOvH@oy?bGvH?_y?bGvH@ha}b@JH_Xa|?k|"},"jcampURL":"./jcamp/162035.jdx","meta":{"mw":258.15804,"mf":"C11H16NOBr","em":257.041525,"unsaturation":4,"rn":"76579-64-1","mfcd":"MFCD03718813"}},{"smiles":"B2(C1(=CC=C(C=C1)OCCCN(C)C))(OC(C(O2)(C)C)(C)C)","solvent":"CDCl3","nucleus":"1H","names":["2-{4-[3-(dimethylamino)propoxy]phenyl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane","2-{4-[3-(Dimethylamino)propoxy]phenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolan"],"ocl":{"idCode":"ff}ab@L`YyEAdbdTTlJVRRTprsjjj`@jjh@@","coordinates":"!BOzZN_wuw]{rz`L?MBGwwoEm[?m|h`bb}rKwH`bb}rHHhO\\bBJCwH@oz_"},"jcampURL":"./jcamp/162041.jdx","meta":{"mw":305.22432,"mf":"C17H28NO3B","em":305.216224,"unsaturation":null,"rn":"627899-90-5","mfcd":"MFCD09702395"}},{"smiles":"C=1(C=C(C=CC=1OCCCN(C)C)CNC)","solvent":"CDCl3","nucleus":"1H","names":["4-[3-(dimethylamino)propoxy]-N-methylbenzylamine","4-[3-(Dimethylamino)-propoxy]-N-methylbenzylamin"],"ocl":{"idCode":"f`aQ@@ENAdbbRRrTQyJ``bjh@@","coordinates":"!BmpJH@g]}?`BH_[_|mpJH@ox@bGvw?Ha|?k~w_[_|"},"jcampURL":"./jcamp/162047.jdx","meta":{"mw":222.33068,"mf":"C13H22N2O","em":222.173213,"unsaturation":4,"rn":"910037-04-6","mfcd":"MFCD09064994"}},{"smiles":"C=1(C=CC=CC=1OCCCN(C)C)(CO)","solvent":"CDCl3","nucleus":"1H","names":["{2-[3-(dimethylamino)propoxy]phenyl}methanol","{2-[3-(Dimethylamino)-propoxy]-phenyl}-methanol"],"ocl":{"idCode":"do~D@CC\\dTRbRVLEZBHbj@@","coordinates":"!BB@Iw?Ox@BOuw_Xc|m?pH?G_|bGvw?W]}]ws~op"},"jcampURL":"./jcamp/162053.jdx","meta":{"mw":209.28786,"mf":"C12H19NO2","em":209.141579,"unsaturation":4,"rn":"14573-97-8","mfcd":"MFCD09064995","mpLow":"55","mpHigh":"57"}},{"smiles":"C=1(C=CC=CC=1OCCCN(C)C)(CN)","solvent":"CDCl3","nucleus":"1H","names":["2-[3-(dimethylamino)propoxy]benzylamine","2-[3-(Dimethylamino)-propoxy]-benzylamin"],"ocl":{"idCode":"do}H@MLLdTRbRVLEZBHbj@@","coordinates":"!BB@Iw?Ox@BOuw_Xc|m?pH?G_|bGvw?W]}]ws~op"},"jcampURL":"./jcamp/162059.jdx","meta":{"mw":208.3038,"mf":"C12H20N2O","em":208.157563,"unsaturation":4,"rn":"916766-87-5","mfcd":"MFCD09064996","bpLow":"110","bpPressure":0.1}},{"smiles":"C=1(C=CC=CC=1OCCCN(C)C)(CNC)","solvent":"CDCl3","nucleus":"1H","names":["2-[3-(dimethylamino)propoxy]-N-methylbenzylamine","2-[3-(Dimethylamino)-propoxy]-N-methylbenzylamin"],"ocl":{"idCode":"f`aQ@@MF@eLlj~peTDQEU@@@","coordinates":"!BB@Iw?Ox@BOuw_Xc|m?pH?G_|bGvw?W]}m?qw_Oz?"},"jcampURL":"./jcamp/162065.jdx","meta":{"mw":222.33068,"mf":"C13H22N2O","em":222.173213,"unsaturation":4,"rn":"910037-06-8","mfcd":"MFCD09064998","bpLow":"94","bpPressure":0.1}},{"smiles":"N=2(N(C=CC=2(C=1(C=CC=C(C=1)CCl)))C)","solvent":"CDCl3","nucleus":"1H","names":["3-[3-(chloromethyl)phenyl]-1-methyl-1H-pyrazole","3-[3-(Chlormethyl)-phenyl]-1-methyl-1H-pyrazol"],"ocl":{"idCode":"dg}@`ItHaIYV{Uatz@HZX`@","coordinates":"!BOFW~L?pe?RW~d?zS@bW}I_xS@OxBI_xS?aL"},"jcampURL":"./jcamp/162071.jdx","meta":{"mw":206.67534,"mf":"C11H11N2Cl","em":206.061075,"unsaturation":7,"rn":"912569-61-0","mfcd":"MFCD09702402"}},{"smiles":"N1(C(=NC=C1)C)(C=2(C=CC=CC=2(C(O)=O)))","solvent":"DMSO","nucleus":"1H","names":["2-(2-methyl-1H-imidazol-1-yl)benzoic","acid","2-(2-methyl-1H-imidazol-1-yl)benzoic acid","2-(2-Methyl-1H-imidazol-1-yl)-benzoesäure"],"ocl":{"idCode":"foAP`@FF@aInYYyEhsf``hYH@@","coordinates":"!B@W~w_Tc}b@HA_?x@rGvH?Q`lYrs~_vV`xNTZh@"},"jcampURL":"./jcamp/162077.jdx","meta":{"mw":202.2124,"mf":"C11H10N2O2","em":202.074228,"unsaturation":8,"rn":"159589-71-6","mfcd":"MFCD09065012","mpLow":"232.1","mpHigh":"233.8"}},{"smiles":"N1(C(=NC=C1)C)(C2(=C(C=CC=C2)CN))","solvent":"CDCl3","nucleus":"1H","names":["2-(2-methyl-1H-imidazol-1-yl)benzylamine"],"ocl":{"idCode":"dg@@@r|dTRLTRVUimS@PT@@","coordinates":"!Bfa}??f^SDFUeG?z?m{wHoPF?M?s~ota}M{t"},"jcampURL":"./jcamp/162083.jdx","meta":{"mw":187.24522,"mf":"C11H13N3","em":187.110947,"unsaturation":7}},{"smiles":"N1(C(=NC=C1)C)(C2(=C(C=CC=C2)N))","solvent":"CDCl3","nucleus":"1H","names":["2-(2-methyl-1H-imidazol-1-yl)aniline","2-(2-Methyl-1H-imidazol-1-yl)-anilin"],"ocl":{"idCode":"dk_@@@r\\dTRLTVrmMjXHB@@","coordinates":"!BFa}??f^SDFUeG?z?m{wHoS_|@[?~ota}"},"jcampURL":"./jcamp/162089.jdx","meta":{"mw":173.21834,"mf":"C10H11N3","em":173.095297,"unsaturation":7,"rn":"26286-55-5","mfcd":"MFCD08699292","mpLow":"132.5","mpHigh":"134.5"}},{"smiles":"N1(C(=NC=C1)C)(C2(=CC=CC(=C2)N))","solvent":"CDCl3","nucleus":"1H","names":["3-(2-methyl-1H-imidazol-1-yl)aniline","3-(2-Methyl-1H-imidazol-1-yl)-anilin"],"ocl":{"idCode":"dk_@@@s\\dTRLRTreMjX@b@@","coordinates":"!Bi^|@?abS[vTZ{?z?uwvHo_x?_k|w_\\a}"},"jcampURL":"./jcamp/162095.jdx","meta":{"mw":173.21834,"mf":"C10H11N3","em":173.095297,"unsaturation":7,"rn":"184098-19-9","mfcd":"MFCD09702403","mpLow":"119.5","mpHigh":"121.5"}},{"smiles":"N1(C(=NC=C1)C)(C2(=CC=C(C=C2)N))","solvent":"CDCl3","nucleus":"1H","names":["4-(2-methyl-1H-imidazol-1-yl)aniline","4-(2-Methyl-1H-imidazol-1-yl)-anilin"],"ocl":{"idCode":"dk_@@@p|dTRLRVreujX@J@@","coordinates":"!Bi^|@?abS[vTZ{?z?bKwWoWz??k?W_Wz?"},"jcampURL":"./jcamp/162101.jdx","meta":{"mw":173.21834,"mf":"C10H11N3","em":173.095297,"unsaturation":7,"rn":"74852-81-6","mfcd":"MFCD06797788","mpLow":"111.5","mpHigh":"113"}},{"smiles":"N2(=CC(=CC=1(OCCN(C=12)C))C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["4-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-7-carboxylic","acid","4-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-7-carboxylic acid","4-Methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-carbonsäure"],"ocl":{"idCode":"dg}L@FTDeInUU[atv`@jh`@","coordinates":"!B@[|wo\\a}?g}H`hc}rGuH@l`BRGuHoTc|?k|"},"jcampURL":"./jcamp/162107.jdx","meta":{"mw":194.1894,"mf":"C9H10N2O3","em":194.069143,"unsaturation":6,"rn":"915707-58-3","mfcd":"MFCD09065017","mpLow":"231.5","mpHigh":"280"}},{"smiles":"N2(=CC(=CC=1(OCCN(C=12)C))CN)","solvent":"CDCl3","nucleus":"1H","names":["(4-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)methylamine"],"ocl":{"idCode":"dk_H@FxprQQJKIFnFZBHJh@@","coordinates":"!BMwvHoWy?M?q~_s_}RGvw_[_|?g|w?K]}"},"jcampURL":"./jcamp/162113.jdx","meta":{"mw":179.22222,"mf":"C9H13N3O","em":179.105862,"unsaturation":5}},{"smiles":"B3(C=1(C=NC2(=C(C=1)OCCN2(C))))(OC(C(O3)(C)C)(C)C)","solvent":"CDCl3","nucleus":"1H","names":["4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine","4-Methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin"],"ocl":{"idCode":"fbmQb@F\\@ZvjCIEDhldXdhiS`iN}PQAUUUQ@@@","coordinates":"!BMwvHoWy?M?q~_{_}bGvw_[_|?g|w@cF@Stu_ilnD}{r|\\O^|?_\\"},"jcampURL":"./jcamp/162119.jdx","meta":{"mw":276.14274,"mf":"C14H21N2O3B","em":276.164523,"unsaturation":null,"rn":"910037-15-9","mfcd":"MFCD09065020","mpLow":"122.5","mpHigh":"123.5"}},{"smiles":"C=1(C(C)=NC(=CN=1)OC2(=CC=CC(=C2)Br))","solvent":"CDCl3","nucleus":"1H","names":["2-(3-bromophenoxy)-6-methylpyrazine","2-(3-Bromphenoxy)-6-methylpyrazin"],"ocl":{"idCode":"foAQB@IFXCDRYV~Uj\\MZ@H`@`@@","coordinates":"!BRGuH@oy?rGuHoT`B_k}H_Xc|_k}H_Tb}?g}H@`"},"jcampURL":"./jcamp/162125.jdx","meta":{"mw":265.10946,"mf":"C11H9N2OBr","em":263.989824,"unsaturation":8,"rn":"915707-60-7","mfcd":"MFCD09702405","mpLow":"38","mpHigh":"39.5"}},{"smiles":"C=1(C(C)=NC(=CN=1)OC2(=CC=C(C=C2)Br))","solvent":"CDCl3","nucleus":"1H","names":["2-(4-bromophenoxy)-6-methylpyrazine","2-(4-Bromphenoxy)-6-methylpyrazin"],"ocl":{"idCode":"foAQB@IFxCDRYWVUjLMZ@B`@`@@","coordinates":"!Bb@IH_Wx@bHJH@gx@bHKH_P`B?g}H@tc}@[~H``"},"jcampURL":"./jcamp/162131.jdx","meta":{"mw":265.10946,"mf":"C11H9N2OBr","em":263.989824,"unsaturation":8,"rn":"915707-62-9","mfcd":"MFCD09702408","mpLow":"58.5","mpHigh":"60"}},{"smiles":"S2(C(N1(CCOCC1))=NC(C(OCC)=O)=C2)","solvent":"CDCl3","nucleus":"1H","names":["ethyl","2-morpholino-1,3-thiazole-4-carboxylate","ethyl 2-morpholino-1,3-thiazole-4-carboxylate","2-Morpholino-1,3-thiazol-4-carbonsäureethylester"],"ocl":{"idCode":"f`qQb@LDtZp@cIEEhdeD]bbkTsUSUT@@","coordinates":"!BFJqgkNU`BGwjXOy?bOqSFHa}bOwRtK|qb@ISFK|q"},"jcampURL":"./jcamp/162137.jdx","meta":{"mw":242.29816,"mf":"C10H14N2O3S","em":242.072513,"unsaturation":null,"rn":"126533-95-7","mfcd":"MFCD09702412","mpLow":"88.5","mpHigh":"90"}},{"smiles":"O=S(=O)(C=1(C=CC2(=C(C=1)CC(N2C)=O)))Cl","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-2-oxo-5-indolinesulfonyl","chloride"],"ocl":{"idCode":"foAaa@MHpxDQ@HrJPqISIHTmFe`@jd`@@","coordinates":"!B?Ek|VouZ@bTBVoxS@lW|q_xS@GxBI_zS?iO|qP"},"jcampURL":"./jcamp/162143.jdx","meta":{"mw":245.68552,"mf":"C9H8NO3ClS","em":244.991341,"unsaturation":null}},{"smiles":"O1(C(C)(C(OB1C3(=CC=CC(COC2(=CC=CC=C2))=C3))(C)C)C)","solvent":"CDCl3","nucleus":"1H","names":["4,4,5,5-tetramethyl-2-[3-(phenoxymethyl)phenyl]-1,3,2-dioxaborolane","4,4,5,5-Tetramethyl-2-[3-(phenoxymethyl)-phenyl]-1,3,2-dioxaborolan"],"ocl":{"idCode":"fnsAb@@LBb`rQRJJVEJEJIKCKNjvjjh@J`@`@@","coordinates":"!B?jpBIPC~D?y~kOqZ?aM~kJq~?BW}qPFS?iO}qPHe?Mk|IPIZ`QLBI_pe?iL"},"jcampURL":"./jcamp/162149.jdx","meta":{"mw":310.19962,"mf":"C19H23O3B","em":310.174025,"unsaturation":null,"rn":"912569-68-7","mfcd":"MFCD09065022","mpLow":"76.5","mpHigh":"77.5"}},{"smiles":"C=2(SC=1(C(=NC=NC=1C=2)N3(CCC(CC3)C(O)=O)))","solvent":"DMSO","nucleus":"1H","names":["1-thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carboxylic","acid","1-thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carboxylic acid","1-Thieno[3,2-d]pyrimidin-4-ylpiperidin-4-carbonsäure"],"ocl":{"idCode":"fdepb@F\\DFH@cIEDhlhTlhR`iV]PIAUTtP@@","coordinates":"!BmwwH@}\\B@[|Ao{^}_h@woPE?m?qH`gz@?`BH@oz@b@Hw?@"},"jcampURL":"./jcamp/162155.jdx","meta":{"mw":263.32022,"mf":"C12H13N3O2S","em":263.072847,"unsaturation":null,"rn":"910037-25-1","mfcd":"MFCD09065023","mpLow":"247.5","mpHigh":"249"}},{"smiles":"C3(=CC1(=C(C(=NC=N1)N2(CCC(CC2)CO))S3))","solvent":"CDCl3","nucleus":"1H","names":["(1-thieno[3,2-d]pyrimidin-4-ylpiperid-4-yl)methanol","(1-Thieno[3,2-d]pyrimidin-4-ylpiperid-4-yl)-methanol"],"ocl":{"idCode":"fhyqB@F\\DD@QdbbTVTJVQJBeYu@dEUUD@@","coordinates":"!BU{uh_Q^B?i?~Wy_]?bBWwPE_UtJhpoz`?bBh`ox@m?p"},"jcampURL":"./jcamp/162161.jdx","meta":{"mw":249.3371,"mf":"C12H15N3OS","em":249.093582,"unsaturation":null,"rn":"910037-26-2","mfcd":"MFCD09065024","mpLow":"126","mpHigh":"128.5"}},{"smiles":"C=3(SC2(=C(N=CN=C2(N1(CCC(CC1)C(OCC)=O)))C=3))","solvent":"CDCl3","nucleus":"1H","names":["ethyl","1-thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carboxylate","ethyl 1-thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carboxylate","1-Thieno[3,2-d]pyrimidin-4-ylpiperidin-4-carbonsäureethylester"],"ocl":{"idCode":"fbmpb@F\\DFH@cIEDhlhTlidR`iV]PIAUTuQ@@@","coordinates":"!Be?vhOY_Boi~~Wq^}`R@WoWy_u|Ih`hF``RAh@hD@RGqw`c\\C]xH"},"jcampURL":"./jcamp/162167.jdx","meta":{"mw":291.37398,"mf":"C14H17N3O2S","em":291.104147,"unsaturation":null,"rn":"910037-27-3","mfcd":"MFCD09065025","mpLow":"64","mpHigh":"66"}},{"smiles":"N1(C=C(C(CO)=N1)Br)(C)","solvent":"CDCl3","nucleus":"1H","names":["(4-bromo-1-methyl-1H-pyrazol-3-yl)methanol","(4-Brom-1-methyl-1H-pyrazol-3-yl)-methanol"],"ocl":{"idCode":"dieH`B[`qDfYtfiZj@@","coordinates":"!BTv]??nh_yQ}SFF^SosG~_p"},"jcampURL":"./jcamp/162173.jdx","meta":{"mw":191.02758,"mf":"C5H7N2OBr","em":189.974174,"unsaturation":3,"rn":"915707-65-2","mfcd":"MFCD06202888","mpLow":"94","mpHigh":"95"}},{"smiles":"N1(C=C(C(CCl)=N1)Br)(C)","solvent":"CDCl3","nucleus":"1H","names":["4-bromo-3-(chloromethyl)-1-methyl-1H-pyrazole","4-Brom-3-(chlormethyl)-1-methyl-1H-pyrazol"],"ocl":{"idCode":"die@PBXLShaIf]IjVj`@","coordinates":"!BTv]??nh_yQ}SFF^SosG~_p"},"jcampURL":"./jcamp/162179.jdx","meta":{"mw":209.47364,"mf":"C5H6N2BrCl","em":207.940286,"unsaturation":3,"rn":"915707-66-3","mfcd":"MFCD09702416","mpLow":"76.5","mpHigh":"78.5"}},{"smiles":"S1(C(=CC=C1(C#N))C)","solvent":"CDCl3","nucleus":"1H","names":["5-methylthiophene-2-carbonitrile"],"ocl":{"idCode":"daF@`N@HRfYJjen@@","coordinates":"!B]srHO@?}?`C~@O@CC?t"},"jcampURL":"./jcamp/162185.jdx","meta":{"mw":123.1787,"mf":"C6H5NS","em":123.014269,"unsaturation":null}},{"smiles":"N2(N=C(C(F)(F)F)C=C2(C=1(C(=CC=CC=1)C(O)=O)))(C)","solvent":"DMSO","nucleus":"1H","names":["2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzoic","acid","2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzoic acid","2-[1-Methyl-3-(trifluormethyl)-1H-pyrazol-5-yl]benzoesäure"],"ocl":{"idCode":"flePc@J\\CDD`bPqHYEHXdehheEpWduSSPPLP@@","coordinates":"!B_pGyHOrHdz\\ZG{?~iyMeG?z?Mwtw@oy??h@w_S]}R@Hw@oy?"},"jcampURL":"./jcamp/162191.jdx","meta":{"mw":270.20946,"mf":"C12H9N2O2F3","em":270.061612,"unsaturation":8,"rn":"910037-16-0","mfcd":"MFCD09879926","mpLow":"195","mpHigh":"198"}},{"smiles":"N2(N=C(C(F)(F)F)C=C2(C=1(C(=CC=CC=1)C(Cl)=O)))(C)","solvent":"CDCl3","nucleus":"1H","names":["2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzoyl","chloride"],"ocl":{"idCode":"fleQ@`IFPBHCHQdDrFQSQQJKQURBtYtpPRUUP`@@","coordinates":"!BRGuH@oz?RGtw_T`B?g?~_ybSFf@w_Ybl?k~@?jrX@G{yHOrH"},"jcampURL":"./jcamp/162197.jdx","meta":{"mw":288.65552,"mf":"C12H8N2OClF3","em":288.027724,"unsaturation":8}},{"smiles":"N2(N=C(C=C2(C=1(C(=CC=CC=1)CBr)))C(F)(F)F)(C)","solvent":"CDCl3","nucleus":"1H","names":["5-[2-(bromomethyl)phenyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole"],"ocl":{"idCode":"fdyP@`AZAb^d@rDYCHeEDhmEUIqVkTDDeUTH@@","coordinates":"!BRGw~ota}MwuH@oy??g~Xdqi`MwvXkOz?`Ozlf@A~~RC|b@"},"jcampURL":"./jcamp/162203.jdx","meta":{"mw":319.1234,"mf":"C12H10N2BrF3","em":317.997943,"unsaturation":7}},{"smiles":"N2(N=C(C(F)(F)F)C=C2(C=1(C(=CC=CC=1)C(OC)=O)))(C)","solvent":"DMSO","nucleus":"1H","names":["methyl","2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzoate","methyl 2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzoate","2-[1-Methyl-3-(trifluormethyl)-1H-pyrazol-5-yl]-benzoesäuremethylester"],"ocl":{"idCode":"fbuPc@J\\CDD`bPqHYEHXdehheD^B|fjZZBAb`@@","coordinates":"!B_pGyHOrHdz\\ZG{?~iyMeG?z?Mwtw@oy??h@w_S]}R@Hw@oy??h@"},"jcampURL":"./jcamp/162209.jdx","meta":{"mw":284.23634,"mf":"C13H11N2O2F3","em":284.077262,"unsaturation":8,"rn":"898289-62-8","mfcd":"MFCD09879929"}},{"smiles":"N1(CCOCC1)(C2(=NC=C(S2)CO))","solvent":"CDCl3","nucleus":"1H","names":["(2-morpholino-1,3-thiazol-5-yl)methanol"],"ocl":{"idCode":"dk]D`LJS@HRf[m_JtzYjjj@@","coordinates":"!BZLpWsNW@HNWjpE?e^c|dqEe?p@U@a\\Pd"},"jcampURL":"./jcamp/162215.jdx","meta":{"mw":200.26128,"mf":"C8H12N2O2S","em":200.061948,"unsaturation":null}},{"smiles":"C=2(C(=NC(OC1(=CC=C(C=C1)S(Cl)(=O)=O))=CN=2)C)","solvent":"CDCl3","nucleus":"1H","names":["4-[(6-methylpyrazin-2-yl)oxy]benzenesulfonyl","chloride","4-[(6-methylpyrazin-2-yl)oxy]benzenesulfonyl chloride","4-[(6-Methylpyrazin-2-yl)-oxy]-benzolsulfonylchlorid"],"ocl":{"idCode":"fdyQa@C^QaPHb@QdTabRrTRTEKpYX@J@B@@@","coordinates":"!B_hCyhK?~b@KH_Wx@bHJH@gx@bHKH_P`B?g}H@tc}@[~H``"},"jcampURL":"./jcamp/162221.jdx","meta":{"mw":284.72246,"mf":"C11H9N2O3ClS","em":284.00224,"unsaturation":null,"rn":"926921-66-6","mfcd":"MFCD09879936","mpLow":"103","mpHigh":"105"}},{"smiles":"C=1(C=C(C=CC=1)OCC2(=CC=C(C=C2)C(O)=O))","solvent":"DMSO","nucleus":"1H","names":["4-(phenoxymethyl)benzoic","acid","4-(phenoxymethyl)benzoic acid","4-(Phenoxymethyl)benzoesäure"],"ocl":{"idCode":"fhiA`@@HTdwJzlkpW`m@AT@@@@@","coordinates":"!B@[|woTc}@[~H`da}rOuH@da}RHIH_TbB@W?H_Ta}?k|"},"jcampURL":"./jcamp/162227.jdx","meta":{"mw":228.24628,"mf":"C14H12O3","em":228.078645,"unsaturation":9,"rn":"31719-76-3","mfcd":"MFCD00623268","mpLow":"215","mpHigh":"217"}},{"smiles":"C=1(C(=CC=C(C=1)C=O)COC2(=CC=CC=C2))","solvent":"CDCl3","nucleus":"1H","names":["4-(phenoxymethyl)benzaldehyde","4-(Phenoxymethyl)benzaldehyd"],"ocl":{"idCode":"f`q@`@@RRVUuYUgG^X@J`@@@@","coordinates":"!BBHIH@xE?BHIH`xbCbDIH`paBRHNH`lD?rHOHPtE?"},"jcampURL":"./jcamp/162233.jdx","meta":{"mw":212.24728,"mf":"C14H12O2","em":212.08373,"unsaturation":9,"rn":"2683-70-7","mfcd":"MFCD09879939"}},{"smiles":"C=1(C(=CC=C(C=1)CBr)COC2(=CC=CC=C2))","solvent":"CDCl3","nucleus":"1H","names":["1-(bromomethyl)-4-(phenoxymethyl)benzene"],"ocl":{"idCode":"f`qAB@I@qDee]VUYqwj@Bh@@@@","coordinates":"!BBHIH@xE?BHIH`xbCbDIH`paBRHNH`lD?rHOHPtE?"},"jcampURL":"./jcamp/162239.jdx","meta":{"mw":277.16022,"mf":"C14H13OBr","em":276.014976,"unsaturation":8}},{"smiles":"C=1(C(=CC=C(C=1)CO)COC2(=CC=CC=C2))","solvent":"CDCl3","nucleus":"1H","names":["[4-(phenoxymethyl)phenyl]methanol","[4-(Phenoxymethyl)phenyl]methanol"],"ocl":{"idCode":"f`q@`@@^RfUYwwbcVhH@@J@@@","coordinates":"!BRHMwOXbBpS|woLbCrDNwO]x@PW|woK^|o`@w_G^}"},"jcampURL":"./jcamp/162245.jdx","meta":{"mw":214.26316,"mf":"C14H14O2","em":214.09938,"unsaturation":8,"rn":"262862-97-5","mfcd":"MFCD09879941","mpLow":"103.5","mpHigh":"105"}},{"smiles":"C=1(C=C(C=CC=1)OCC2(=CC=C(C=C2)Br))","solvent":"CDCl3","nucleus":"1H","names":["1-bromo-4-(phenoxymethyl)benzene","1-Brom-4-(phenoxymethyl)benzol"],"ocl":{"idCode":"foAAB@A@qDfUuYVcKN`@j@@@@@","coordinates":"!BRGw~oxbBrGwH_T`BrGuH`la}RHK~_ta}RGw~op"},"jcampURL":"./jcamp/162251.jdx","meta":{"mw":263.13334,"mf":"C13H11OBr","em":261.999326,"unsaturation":8,"rn":"20600-22-0","mfcd":"MFCD00017847","mpLow":"96.5","mpHigh":"98"}},{"smiles":"C=1(C(=CC=C(C=1)N)COC2(=CC=CC=C2))","solvent":"CDCl3","nucleus":"1H","names":["4-(phenoxymethyl)aniline"],"ocl":{"idCode":"foAa@@G@RfUYw~JMZ``@@`@@","coordinates":"!BRHMwOXbBpS|woLbCrDNwO]x@PW|woK^|o`@w_@"},"jcampURL":"./jcamp/162257.jdx","meta":{"mw":199.25222,"mf":"C13H13NO","em":199.099714,"unsaturation":8}},{"smiles":"C=1(C(=CC=C(C=1)CNC)COC2(=CC=CC=C2))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-4-(phenoxymethyl)benzylamine","N-Methyl-4-(phenoxymethyl)benzylamin"],"ocl":{"idCode":"fhia@@O@RfUYwuxhujB@@Bh@@@","coordinates":"!BRHMwOXbBpS|woLbCrDNwO]x@PW|woK^|o`@w_G^}Mwp"},"jcampURL":"./jcamp/162263.jdx","meta":{"mw":227.30598,"mf":"C15H17NO","em":227.131014,"unsaturation":8,"rn":"941716-90-1","mfcd":"MFCD09879942"}},{"smiles":"N1(CCCCC1)(C2(=NC=C(S2)C=O))","solvent":"CDCl3","nucleus":"1H","names":["2-piperidino-1,3-thiazole-5-carbaldehyde","2-Piperidino-1,3-thiazol-5-carboxaldehyd"],"ocl":{"idCode":"dk]H`LJPBDif{WrmNfZfj`@","coordinates":"!BZLpWsNW@HNWjpE?e^c|dqEe?p@U@a\\Pd"},"jcampURL":"./jcamp/162269.jdx","meta":{"mw":196.27328,"mf":"C9H12N2OS","em":196.067033,"unsaturation":null,"rn":"129865-52-7","mfcd":"MFCD01568826","mpLow":"48.5","mpHigh":"49.5"}},{"smiles":"N1(CCCC1)(C2(=NC=C(C(O)=O)S2))","solvent":"DMSO","nucleus":"1H","names":["2-pyrrolidin-1-yl-1,3-thiazole-5-carboxylic","acid","2-pyrrolidin-1-yl-1,3-thiazole-5-carboxylic acid","2-Pyrrolidin-1-yl-1,3-thiazol-5-carbonsäure"],"ocl":{"idCode":"dk]D`LJU@HRf[fwFtzZZZj@@","coordinates":"!BzBsgKNV`XFT_y^j`Fa|XKGmTfS|@?aaS"},"jcampURL":"./jcamp/162275.jdx","meta":{"mw":198.2454,"mf":"C8H10N2O2S","em":198.046298,"unsaturation":null,"rn":"941716-91-2","mfcd":"MFCD09879943","mpLow":"157.5","mpHigh":"160.5"}},{"smiles":"N2(C1(=NC=C(C=O)S1))(CCCC2)","solvent":"CDCl3","nucleus":"1H","names":["2-pyrrolidin-1-yl-1,3-thiazole-5-carbaldehyde","2-Pyrrolidin-1-yl-1,3-thiazol-5-carboxaldehyd"],"ocl":{"idCode":"dcmH`LJPBDif{WJWZYjZh@@","coordinates":"!BzBsgKNV`XFWjhA?eFa|XKId?@OxXTp"},"jcampURL":"./jcamp/162281.jdx","meta":{"mw":182.2464,"mf":"C8H10N2OS","em":182.051383,"unsaturation":null,"rn":"900015-48-7","mfcd":"MFCD07021330","mpLow":"89.5","mpHigh":"90.5"}},{"smiles":"C1(CN(CC(C1)CNC)C)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-(1-methylpiperid-3-yl)methylamine","N-Methyl-(1-methylpiperid-3-yl)methylamin"],"ocl":{"idCode":"deU@@@GIHehUSUUUP@@","coordinates":"!BMpJH@oz??`C~@Dc|MpHw_S\\B"},"jcampURL":"./jcamp/162287.jdx","meta":{"mw":142.24492,"mf":"C8H18N2","em":142.146998,"unsaturation":1,"rn":"639078-61-8","mfcd":"MFCD05864531"}},{"smiles":"C=1(C(=CN=C(N=1)C2(=CC=CC=C2))C(OC)=O)","solvent":"CDCl3","nucleus":"1H","names":["methyl","2-phenylpyrimidine-5-carboxylate","methyl 2-phenylpyrimidine-5-carboxylate","2-Phenylpyrimidin-5-carbonsäuremethylester"],"ocl":{"idCode":"f`qP`@NB@aIem]eQR]yj@B@@@@@","coordinates":"!B@[~wo\\c}u?qH@hF?bOvH@pE?bKuH@oz?bKuH__y?"},"jcampURL":"./jcamp/162293.jdx","meta":{"mw":214.2234,"mf":"C12H10N2O2","em":214.074228,"unsaturation":9,"rn":"64074-29-9","mfcd":"MFCD06797254","mpLow":"161.5","mpHigh":"163.5"}},{"smiles":"C=1(C(=CN=C(N=1)C2(=CC=CC=C2))CNC)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-(2-phenylpyrimidin-5-yl)methylamine","N-Methyl-(2-phenylpyrimidin-5-yl)methylamin"],"ocl":{"idCode":"foAp@@@XLeLkNktYjpD@PQ@@@","coordinates":"!B@W~w?K]}bKtw_[]|R@K~o}_|bKuH_[^}?g?W?@"},"jcampURL":"./jcamp/162299.jdx","meta":{"mw":199.25622,"mf":"C12H13N3","em":199.110947,"unsaturation":8,"rn":"921939-11-9","mfcd":"MFCD09879949","mpLow":"77","mpHigh":"79.5"}},{"smiles":"C2(C1(=NC=C(C=N1)CNC))(=CC=CS2)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-(2-thien-2-ylpyrimidin-5-yl)methylamine","N-Methyl-(2-thien-2-ylpyrimidin-5-yl)methylamin"],"ocl":{"idCode":"dg@`FxpBLdTRaRrQUJuJ@ET@@","coordinates":"!BLTC@f[\\BLMJBbK_}?hBw@k\\B?`@w@c]}MpH"},"jcampURL":"./jcamp/162305.jdx","meta":{"mw":205.28434,"mf":"C10H11N3S","em":205.067367,"unsaturation":null,"rn":"921939-14-2","mfcd":"MFCD09879951","mpLow":"105","mpHigh":"106"}},{"smiles":"C=1(C(=CN=C(N=1)C2(=CC=NC=C2))C(O)=O)","solvent":"TFA","nucleus":"1H","names":["2-pyrid-4-ylpyrimidine-5-carboxylic","acid","2-pyrid-4-ylpyrimidine-5-carboxylic acid","2-Pyrid-4-ylpyrimidin-5-carbonsäure"],"ocl":{"idCode":"foAp`@F\\\\ABS\\klkpUgM@A@@@@@","coordinates":"!BP[}wO\\`CBDIA_|`CRHMA_xc}RHJA_tc}ROtA_p"},"jcampURL":"./jcamp/162311.jdx","meta":{"mw":201.18458,"mf":"C10H7N3O2","em":201.053827,"unsaturation":9,"rn":"259807-47-1","mfcd":"MFCD09863218","mpLow":"403.5","mpHigh":"404.5"}},{"smiles":"C3(=CC(C2(=NC=C(C(OC1(=C(C(=C(C(=C1F)F)F)F)F))=O)C=N2))=CC=N3)","solvent":"CDCl3","nucleus":"1H","names":["pentafluorophenyl","2-pyrid-4-ylpyrimidine-5-carboxylate"],"ocl":{"idCode":"fegpb`HigjpI@d`rPEHJdDfYn[e]e^RSd\\xHbJf@B@@@@@","coordinates":"!BrOtAoxbBM{wH_[z@rOw~o|`BbHIH?TbB_hCH_PF?bHKH?\\a}R@KH__y?bHJH_\\a}r@H"},"jcampURL":"./jcamp/162317.jdx","meta":{"mw":367.23264,"mf":"C16H6N3O2F5","em":367.038017,"unsaturation":13}},{"smiles":"S1(C(=CC=C1C=2(C=NC=CC=2))C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["5-pyrid-3-ylthiophene-2-carboxylic","acid","5-pyrid-3-ylthiophene-2-carboxylic acid","5-Pyrid-3-ylthiophen-2-carbonsäure"],"ocl":{"idCode":"dg~D`MePBLdTTTtrIL]uL`pD@@","coordinates":"!BfJrgkLa}YVCoYQi`?g}H@koTfU~H_Ta}R@H"},"jcampURL":"./jcamp/162323.jdx","meta":{"mw":205.23658,"mf":"C10H7NO2S","em":205.019749,"unsaturation":null,"rn":"278803-20-6","mfcd":"MFCD06496471","mpLow":"262","mpHigh":"263"}},{"smiles":"S1(C(=CC=C1Br)C=2(C=NC=CC=2))","solvent":"CDCl3","nucleus":"1H","names":["3-(5-bromo-2-thienyl)pyridine","3-(5-Brom-2-thienyl)-pyridin"],"ocl":{"idCode":"dcn@PICDPHRYWeRi]ij@A@@","coordinates":"!B?EhBIPEl@eh@_`He?iO|Vope@bTBV`"},"jcampURL":"./jcamp/162329.jdx","meta":{"mw":240.12364,"mf":"C9H6NBrS","em":238.94043,"unsaturation":null,"rn":"169050-05-9","mfcd":"MFCD04971290","mpLow":"52","mpHigh":"54.5"}},{"smiles":"S1(C(=CC=C1C=2(C=NC=CC=2))CN)","solvent":"CDCl3","nucleus":"1H","names":["(5-pyrid-3-ylthien-2-yl)methylamine","(5-Pyrid-3-ylthien-2-yl)methylamin"],"ocl":{"idCode":"dk]@`IT@cIEEEBebkSjVB@`@@","coordinates":"!BfJrgkLa}YV@ZXN}e?g}H@ie_bGuH_T`B"},"jcampURL":"./jcamp/162335.jdx","meta":{"mw":190.2694,"mf":"C10H10N2S","em":190.056468,"unsaturation":null,"rn":"837376-47-3","mfcd":"MFCD09879956","mpLow":"112.5","mpHigh":"113.5"}},{"smiles":"C2(C(=O)O)(=CC=CC=1(C=CN(C=12)C))","solvent":"DMSO","nucleus":"1H","names":["1-methyl-1H-indole-7-carboxylic","acid","1-methyl-1H-indole-7-carboxylic acid","1-Methyl-1H-indol-7-carbonsäure"],"ocl":{"idCode":"dk^D@FADfyefGYMhHJHP@","coordinates":"!BMpHw__z@b@Jw@nBe@XC~@JpXzn?W?NCj"},"jcampURL":"./jcamp/162341.jdx","meta":{"mw":175.18646,"mf":"C10H9NO2","em":175.063329,"unsaturation":7,"rn":"167479-16-5","mfcd":"MFCD09879957","mpLow":"155.5","mpHigh":"157.5"}},{"smiles":"C2(S(Cl)(=O)=O)(=CC=CC=1(C=CN(C=12)C))","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-1H-indole-7-sulfonyl","chloride","1-methyl-1H-indole-7-sulfonyl chloride","1-Methyl-1H-indol-7-sulfonylchlorid"],"ocl":{"idCode":"dg~DPNS@bHBLbdLTRbdfmrpPTP`@","coordinates":"!BR@I~oxA~?hBH@k\\BxJTA`Ox@kAcj{}_|xNh"},"jcampURL":"./jcamp/162347.jdx","meta":{"mw":229.68652,"mf":"C9H8NO2ClS","em":228.996426,"unsaturation":null,"rn":"941716-95-6","mfcd":"MFCD09879958","mpLow":"100","mpHigh":"103"}},{"smiles":"C=1(C=2(N(C=CC=2(C=CC=1))C))(CO)","solvent":"CDCl3","nucleus":"1H","names":["(1-methyl-1H-indol-7-yl)methanol","(1-Methyl-1H-indol-7-yl)methanol"],"ocl":{"idCode":"dcnH@JAIYefyQv``ha@@","coordinates":"!BR@K~`H`BmpK`iPF@?`BlFNkou?s`z`"},"jcampURL":"./jcamp/162353.jdx","meta":{"mw":161.20334,"mf":"C10H11NO","em":161.084064,"unsaturation":6,"rn":"854778-61-3","mfcd":"MFCD09879959","mpLow":"90.5","mpHigh":"93.5"}},{"smiles":"O(C(=O)C1(=CC=CC=2(C=CN(C)C1=2)))C3(=C(C(=C(C(=C3F)F)F)F)F)","solvent":"CDCl3","nucleus":"1H","names":["pentafluorophenyl","1-methyl-1H-indole-7-carboxylate","pentafluorophenyl 1-methyl-1H-indole-7-carboxylate","1-Methyl-1H-indol-7-carbonsäurepentafluorphenylester"],"ocl":{"idCode":"fak`b`HzlBPIHLdARBiAIf[ovyefyKKR}`bHjXHJHD@@","coordinates":"!B?hAH@c\\BRKw~PC]}?dCH@c^BMpK~`D`BRGw~`D`BmpK`iPF@?`AlfAkoM?s`F`"},"jcampURL":"./jcamp/162359.jdx","meta":{"mw":341.23452,"mf":"C16H8NO2F5","em":341.047519,"unsaturation":11,"rn":"941716-96-7","mfcd":"MFCD09879962","mpLow":"108.5","mpHigh":"109.5"}},{"smiles":"S1(C(=CC=C1C2(=CC=NC=C2))C=O)","solvent":"CDCl3","nucleus":"1H","names":["5-pyrid-4-ylthiophene-2-carbaldehyde","5-Pyrid-4-ylthiophen-2-carboxaldehyd"],"ocl":{"idCode":"dk^H`Cd@cIEEEBebkSjVA@`@@","coordinates":"!BZLpWsBCey\\CjpE?e~ARfo?lTHNT`ERY?"},"jcampURL":"./jcamp/162365.jdx","meta":{"mw":189.23758,"mf":"C10H7NOS","em":189.024834,"unsaturation":null,"rn":"129770-69-0","mfcd":"MFCD06802777","mpLow":"132.5","mpHigh":"134"}},{"smiles":"S1(C(=CC=C1C2(=CC=NC=C2))CO)","solvent":"CDCl3","nucleus":"1H","names":["(5-pyrid-4-ylthien-2-yl)methanol","(5-Pyrid-4-ylthien-2-yl)-methanol"],"ocl":{"idCode":"dk^H`Cd@cIEEEBebkSjVB@`@@","coordinates":"!BZLpWsBCey\\CjpE?e~ARfoue?HNT`ERY?"},"jcampURL":"./jcamp/162371.jdx","meta":{"mw":191.25346,"mf":"C10H9NOS","em":191.040484,"unsaturation":null,"rn":"138194-04-4","mfcd":"MFCD09879963","mpLow":"137","mpHigh":"138"}},{"smiles":"S1(C(=CC=C1C=2(C=CN=CC=2))CNC)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-(5-pyrid-4-ylthien-2-yl)methylamine","N-Methyl-(5-pyrid-4-ylthien-2-yl)methylamin"],"ocl":{"idCode":"dg}@`Il@cIEEEBddU[]RpPQ@@@","coordinates":"!BZLpWsBCey\\CjpE?e~ARfoue?HNT`EU?eIg|"},"jcampURL":"./jcamp/162377.jdx","meta":{"mw":204.29628,"mf":"C11H12N2S","em":204.072118,"unsaturation":null,"rn":"934570-47-5","mfcd":"MFCD09879964","mpLow":"50"}},{"smiles":"C=1(N=CC(N=C=O)=CC=1Br)","solvent":"CDCl3","nucleus":"1H","names":["3-bromo-5-isocyanatopyridine"],"ocl":{"idCode":"deUH`BzPqDfU]ih@IP@@","coordinates":"!B_S]??`Jw?S_}mxJw`k^@@[z?"},"jcampURL":"./jcamp/162383.jdx","meta":{"mw":199.00682,"mf":"C6H3N2OBr","em":197.942874,"unsaturation":6}},{"smiles":"C1(COCCC1(CC=O))","solvent":"CDCl3","nucleus":"1H","names":["tetrahydropyran-4-ylacetaldehyde"],"ocl":{"idCode":"didD@@EIVUxVjj`@","coordinates":"!BR@JH__y?ROvw?_y??g|w_P"},"jcampURL":"./jcamp/162389.jdx","meta":{"mw":128.17028,"mf":"C7H12O2","em":128.08373,"unsaturation":2}},{"smiles":"C1(COCCC1(CCBr))","solvent":"CDCl3","nucleus":"1H","names":["4-(2-bromoethyl)tetrahydropyran","4-(2-Bromethyl)tetrahydropyran"],"ocl":{"idCode":"didH`ACDRUe^Fjjh@@","coordinates":"!BR@IH__y?ROvw?_y??g|w_P"},"jcampURL":"./jcamp/162395.jdx","meta":{"mw":193.08322,"mf":"C7H13OBr","em":192.014976,"unsaturation":1,"rn":"4677-20-7","mfcd":"MFCD09800414"}},{"smiles":"S2(C(C=1(C=CC(=CC=1)C(O)=O))=C(C=C2)Br)","solvent":"DMSO","nucleus":"1H","names":["4-(3-bromothien-2-yl)benzoic","acid","4-(3-bromothien-2-yl)benzoic acid","4-(3-Bromthien-2-yl)-benzoesäure"],"ocl":{"idCode":"foA@a@KNAbDBDfY{WXcEZfi@BZ@@@","coordinates":"!BkJ]eGpC~FILw_Qh_?g|w@k]}mwvw@k]}mpK~_p"},"jcampURL":"./jcamp/162401.jdx","meta":{"mw":283.14458,"mf":"C11H7O2BrS","em":281.935011,"unsaturation":null,"rn":"930111-09-4","mfcd":"MFCD09879966","mpLow":"228.5","mpHigh":"229.5"}},{"smiles":"S2(C(C=1(C=CC(=CC=1)C(Cl)=O))=C(C=C2)Br)","solvent":"CDCl3","nucleus":"1H","names":["4-(3-bromothien-2-yl)benzoyl","chloride"],"ocl":{"idCode":"foAAC@G@qBAEhaIf^uvHqVijP@i`@@","coordinates":"!BkJ]eGpC~FILw_Qh_?g|w@k]}mwvw@k]}?g~w@`"},"jcampURL":"./jcamp/162407.jdx","meta":{"mw":301.59064,"mf":"C11H6OBrClS","em":299.901123,"unsaturation":null}},{"smiles":"S1(C(=C(C=C1)Br)C=2(C=CC(=CC=2)C=O))","solvent":"CDCl3","nucleus":"1H","names":["4-(3-bromothien-2-yl)benzaldehyde","4-(3-Bromthien-2-yl)-benzaldehyd"],"ocl":{"idCode":"dg|HPKCDHHRYgm]IevZd@I`@@","coordinates":"!BkJ]eGpC~FILw_Qh_?g|w@k]}mwvw@k]}?g|"},"jcampURL":"./jcamp/162413.jdx","meta":{"mw":267.14558,"mf":"C11H7OBrS","em":265.940096,"unsaturation":null,"rn":"934570-51-1","mfcd":"MFCD09879968","mpLow":"50","mpHigh":"52"}},{"smiles":"S2(C(C=1(C=CC(=CC=1)N=C=O))=C(C=C2)Br)","solvent":"CDCl3","nucleus":"1H","names":["3-bromo-2-(4-isocyanatophenyl)thiophene"],"ocl":{"idCode":"foAaA@CNAbDBDfY{WTcEZfi@BV@@@","coordinates":"!BkJ]eGpC~FILw_Qh_?g|w@k]}mwvw@k]}?g~w_P"},"jcampURL":"./jcamp/162419.jdx","meta":{"mw":280.14464,"mf":"C11H6NOBrS","em":278.935345,"unsaturation":null}},{"smiles":"S1(C(=C(C=C1)Br)C=2(C=CC(=CC=2)CBr))","solvent":"CDCl3","nucleus":"1H","names":["3-bromo-2-[4-(bromomethyl)phenyl]thiophene"],"ocl":{"idCode":"dg|@p@qBBKqDfY{WRY]fi@Bh@@","coordinates":"!BkJ]eGpC~FILw_Qh_?g|w@k]}mwvw@k]}?g|"},"jcampURL":"./jcamp/162425.jdx","meta":{"mw":332.05852,"mf":"C11H8Br2S","em":329.871342,"unsaturation":null}},{"smiles":"S1(C(=C(C=C1)Br)C=2(C=CC(=CC=2)CO))","solvent":"CDCl3","nucleus":"1H","names":["[4-(3-bromothien-2-yl)phenyl]methanol","[4-(3-Bromthien-2-yl)-phenyl]-methanol"],"ocl":{"idCode":"dg|HPKCDHHRYgm]IevZd@J`@@","coordinates":"!BkJ]eGpC~FILw_Qh_?g|w@k]}mwvw@k]}?g|"},"jcampURL":"./jcamp/162431.jdx","meta":{"mw":269.16146,"mf":"C11H9OBrS","em":267.955746,"unsaturation":null,"rn":"937795-99-8","mfcd":"MFCD09879972","mpLow":"36.5","mpHigh":"41"}},{"smiles":"S2(C(C=1(C=CC(=CC=1)CNC))=C(C=C2)Br)","solvent":"CDCl3","nucleus":"1H","names":["4-(3-bromothien-2-yl)-N-methylbenzylamine","4-(3-Bromthien-2-yl)-N-methylbenzylamin"],"ocl":{"idCode":"foA`A@K@qBABSL}kjQbmST`AU@@@","coordinates":"!BkJ]eGpC~FILw_Qh_?g|w@k]}mwvw@k]}?g~w_P"},"jcampURL":"./jcamp/162437.jdx","meta":{"mw":282.20428,"mf":"C12H12NBrS","em":280.98738,"unsaturation":null,"rn":"937796-02-6","mfcd":"MFCD09879974","bpLow":"132","bpHigh":134,"bpPressure":0.15}},{"smiles":"C=1(C(=CC=C(C=1)COC2(CCN(CC2)C(OC(C)(C)C)=O))Br)","solvent":"CDCl3","nucleus":"1H","names":["tert-butyl","4-(4-bromobenzyloxy)piperidine-1-carboxylate","tert-butyl 4-(4-bromobenzyloxy)piperidine-1-carboxylate","4-(4-Brombenzyloxy)-piperidin-1-carbonsäure-tert.-butylester"],"ocl":{"idCode":"ff}ab@GBCDFHdrnkJ{[UFV]@AUUTuTP@@","coordinates":"!B`OzBMpIH`@D@@_qH`@FBMx@A`c\\BRDC~`HDBJH@A?BbBmx@APc\\BRHBA"},"jcampURL":"./jcamp/162443.jdx","meta":{"mw":370.28556,"mf":"C17H24NO3Br","em":369.093955,"unsaturation":6,"rn":"930111-10-7","mfcd":"MFCD09879975","mpLow":"50.5","mpHigh":"52.5"}},{"smiles":"C=2(C(=CC=C(B1(OC(C(O1)(C)C)(C)C))C=2)N3(N=C(C=C3(C))C))","solvent":"CDCl3","nucleus":"1H","names":["3,5,-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole","3,5,-Dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazol"],"ocl":{"idCode":"ffcPb@OA@qEAdbdTTlJVTRbprsdyjjj@BiZb@@","coordinates":"!BwyfN`GvHo[]|M|?Rb@H}RI|EbOw~@Hc|BOs~@H`BTLvN`MRDpJX{U@Bq"},"jcampURL":"./jcamp/162449.jdx","meta":{"mw":298.19262,"mf":"C17H23N2O2B","em":298.185258,"unsaturation":null,"rn":"937796-06-0","mfcd":"MFCD09879979","mpLow":"110","mpHigh":"112"}},{"smiles":"C=1(C=C(C(=CC=1)C=2(N=C(SC=2)C))C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["2-(2-methyl-1,3-thiazol-4-yl)benzoic","acid","2-(2-methyl-1,3-thiazol-4-yl)benzoic acid","2-(2-Methyl-1,3-thiazol-4-yl)benzoesäure"],"ocl":{"idCode":"foA`b@LFl@HrQQEQQJKEMNifBAb@@@","coordinates":"!BYzqXkAi`[vUeXFRR?`BH_U^Bb@IH@o{@u{wH_P"},"jcampURL":"./jcamp/162455.jdx","meta":{"mw":219.26346,"mf":"C11H9NO2S","em":219.035399,"unsaturation":null,"rn":"65032-66-8","mfcd":"MFCD09879980","mpLow":"139.5","mpHigh":"140"}},{"smiles":"C1(=CC=C(C(=C1)Br)C2(=CSC(=N2)C))","solvent":"CDCl3","nucleus":"1H","names":["4-(2-bromophenyl)-2-methyl-1,3-thiazole","4-(2-Bromphenyl)-2-methyl-1,3-thiazol"],"ocl":{"idCode":"dk^@PNCDtHRYeg]iWXHIFb@@","coordinates":"!BJKw~_x`BFzvH_\\a}_?xZGt`BYQ|gdv}e"},"jcampURL":"./jcamp/162461.jdx","meta":{"mw":254.15052,"mf":"C10H8NBrS","em":252.95608,"unsaturation":null,"rn":"941717-01-7","mfcd":"MFCD09879981"}},{"smiles":"C1(=CC=C(C(=C1)N)C2(=CSC(=N2)C))","solvent":"CDCl3","nucleus":"1H","names":["2-(2-methyl-1,3-thiazol-4-yl)aniline","2-(2-Methyl-1,3-thiazol-4-yl)anilin"],"ocl":{"idCode":"dk]@`Ld@cIEDUEElkSifB@`@@","coordinates":"!BYzqXkAi`[vUeXFRR?`BH_U^Bb@IH@la}"},"jcampURL":"./jcamp/162467.jdx","meta":{"mw":190.2694,"mf":"C10H10N2S","em":190.056468,"unsaturation":null,"rn":"305811-38-5","mfcd":"MFCD09965287","mpLow":"57.5","mpHigh":"59"}},{"smiles":"O1(C(=CC=C1)CN2(CCC(CC2)CO))","solvent":"CDCl3","nucleus":"1H","names":["[1-(2-furylmethyl)piperid-4-yl]methanol","[1-(2-Furylmethyl)piperid-4-yl]methanol"],"ocl":{"idCode":"dg~D@FBtigyW\\i]ifjjj@@","coordinates":"!BYzpXkNi`mwweXK_|mww~@K\\Bm?s~@K\\Bm?t"},"jcampURL":"./jcamp/162473.jdx","meta":{"mw":195.26098,"mf":"C11H17NO2","em":195.125929,"unsaturation":4,"rn":"930111-13-0","mfcd":"MFCD09879982"}},{"smiles":"O1(C(=CC=C1)CN2(CCC(CC2)CN))","solvent":"CDCl3","nucleus":"1H","names":["[1-(2-furylmethyl)piperid-4-yl]methylamine","[1-(2-Furylmethyl)piperid-4-yl]methylamin"],"ocl":{"idCode":"dg}H@FlDigyW\\i]ifjjj@@","coordinates":"!BYzpXkNi`mwweXK_|mww~@K\\Bm?s~@K\\Bm?t"},"jcampURL":"./jcamp/162479.jdx","meta":{"mw":194.27692,"mf":"C11H18N2O","em":194.141913,"unsaturation":4,"rn":"725211-89-2","mfcd":"MFCD09837352"}},{"smiles":"S1(C(=C(OC)C=C1)C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["3-methoxythiophene-2-carboxylic","acid","3-methoxythiophene-2-carboxylic acid","3-Methoxythiophen-2-carbonsäure"],"ocl":{"idCode":"deTL`FxPBDie[rjYfh@@","coordinates":"!BYzpXkNi`MwweXELXmpK~_}KP"},"jcampURL":"./jcamp/162485.jdx","meta":{"mw":158.17664,"mf":"C6H6O3S","em":158.003765,"unsaturation":null,"rn":"60166-83-8","mfcd":"MFCD01316613","mpLow":"175.5","mpHigh":"176.5"}},{"smiles":"C=3(B1(OC(C(O1)(C)C)(C)C))(C=C(CN2(CCCCC2))C=CC=3)","solvent":"CDCl3","nucleus":"1H","names":["1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]piperidine","1-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-benzyl]-piperidin"],"ocl":{"idCode":"ffc`b@@`Xb`rQRJJVEJEQIXYYqZuUU@AUUQ@@@","coordinates":"!BOzYN_wuw?DckiL?MBGv}uq}zbOs~_tc}bOw~_xc|bGw~ota|bGvH?Tc|"},"jcampURL":"./jcamp/162491.jdx","meta":{"mw":301.23632,"mf":"C18H28NO2B","em":301.221309,"unsaturation":null,"rn":"859833-21-9","mfcd":"MFCD08435871"}},{"smiles":"C1(CCCN(C1)CC2(=CC=CC(=C2)CNC))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-[3-(piperidin-1-ylmethyl)benzyl]amine"],"ocl":{"idCode":"f`qP@@@NrRIIZYJETyhuUT@ET@@@","coordinates":"!BR@K~Os\\BJGuHoS^}?c?W@oz?Mstwo_y?MpKWo]^B"},"jcampURL":"./jcamp/162497.jdx","meta":{"mw":218.34268,"mf":"C14H22N2","em":218.178298,"unsaturation":5}},{"smiles":"C1(CN(CCN1(C))CC2(=CC=CC(=C2)C=O))","solvent":"CDCl3","nucleus":"1H","names":["3-[(4-methylpiperazin-1-yl)methyl]benzaldehyde","3-[(4-Methylpiperazin-1-yl)-methyl]-benzaldehyd"],"ocl":{"idCode":"f`qQ@@INAdRbRaTRVYrsf@Bjjb@@","coordinates":"!Bb@KH_XbB?g}H_Xc}_k~H@ha}b@K~ota}bOw~ota}"},"jcampURL":"./jcamp/162503.jdx","meta":{"mw":218.29892,"mf":"C13H18N2O","em":218.141913,"unsaturation":6,"rn":"859850-88-7","mfcd":"MFCD08271925"}},{"smiles":"C1(N(CCN(C1)CC2(=CC=CC(=C2)I))C)","solvent":"CDCl3","nucleus":"1H","names":["1-(3-iodobenzyl)-4-methylpiperazine"],"ocl":{"idCode":"foAPB@AVAVYEDeBhdmQakP@UUTP@@","coordinates":"!BrGvH`oy?RGvH?Wz?b@JH_X`B?k}H_Xc}?k}H_P"},"jcampURL":"./jcamp/162509.jdx","meta":{"mw":316.18098,"mf":"C12H17N2I","em":316.043646,"unsaturation":5}},{"smiles":"C=1(C=C(C=C(C(OC)=O)C=1)CN2(CCN(CC2)C))","solvent":"CDCl3","nucleus":"1H","names":["methyl","3-[(4-methylpiperazin-1-yl)methyl]benzoate"],"ocl":{"idCode":"fdyP`@MA@cHheLeBhdlJW`mP@UUTP@@","coordinates":"!B`W~woTc}MwpH`hF?R@MH@xF?|HIH@xbB@[}H@t`C@W}H@p"},"jcampURL":"./jcamp/162515.jdx","meta":{"mw":248.3248,"mf":"C14H20N2O2","em":248.152478,"unsaturation":6}},{"smiles":"N2(CC=1(C=C(C(O)=O)C=CC=1))(N=CN=C2)","solvent":"DMSO","nucleus":"1H","names":["3-(1H-1,2,4-triazol-1-ylmethyl)benzoic","acid","3-(1H-1,2,4-triazol-1-ylmethyl)benzoic acid","3-(1H-1,2,4-Triazol-1-ylmethyl)-benzoesäure"],"ocl":{"idCode":"foAp`@EZ\\AFQSQIPjI\\EYsP@URd@@","coordinates":"!B?g|w_Tb}r@K~_|b}RKv~o|c|RKvpLhx?UCl`FP"},"jcampURL":"./jcamp/162521.jdx","meta":{"mw":203.20046,"mf":"C10H9N3O2","em":203.069477,"unsaturation":8,"rn":"857284-23-2","mfcd":"MFCD07186456","mpLow":"209","mpHigh":"210"}},{"smiles":"N2(CC=1(C=C(C=O)C=CC=1))(N=CN=C2)","solvent":"CDCl3","nucleus":"1H","names":["3-(1H-1,2,4-triazol-1-ylmethyl)benzaldehyde","3-(1H-1,2,4-Triazol-1-ylmethyl)-benzaldehyd"],"ocl":{"idCode":"dgH@IVprIQIPjIMqvp@URd@@","coordinates":"!Bb@IHo\\`B?g?HoTb}ok?H?Db}LCJNO}P{HAd"},"jcampURL":"./jcamp/162527.jdx","meta":{"mw":187.20146,"mf":"C10H9N3O","em":187.074562,"unsaturation":8,"rn":"876316-30-2","mfcd":"MFCD08271928","mpLow":"54","mpHigh":"56"}},{"smiles":"N2(CC=1(C=C(CO)C=CC=1))(N=CN=C2)","solvent":"CDCl3","nucleus":"1H","names":["[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methanol","[3-(1H-1,2,4-Triazol-1-ylmethyl)-phenyl]-methanol"],"ocl":{"idCode":"dgH@IVprIQIPjIMqwP@URd@@","coordinates":"!BR@IHo\\`B?g?HoTb}ok?H?Db}LCJNO}P{HAd"},"jcampURL":"./jcamp/162533.jdx","meta":{"mw":189.21734,"mf":"C10H11N3O","em":189.090212,"unsaturation":7,"rn":"871825-54-6","mfcd":"MFCD08271929","mpLow":"56","mpHigh":"59"}},{"smiles":"N2(CC=1(C=C(I)C=CC=1))(N=CN=C2)","solvent":"CDCl3","nucleus":"1H","names":["1-(3-iodobenzyl)-1H-1,2,4-triazole","1-(3-Iodbenzyl)-1H-1,2,4-triazol"],"ocl":{"idCode":"dk_@`AdpkLbbRaTRimN@BjT`@","coordinates":"!BRKwH@oy?rKuHo[z?rOqHoS@rcc?TNr@Y"},"jcampURL":"./jcamp/162539.jdx","meta":{"mw":285.08352,"mf":"C9H8N3I","em":284.976295,"unsaturation":7,"rn":"615534-73-1","mfcd":"MFCD08271930","mpLow":"53","mpHigh":"55"}},{"smiles":"N2(CC=1(C=C(N)C=CC=1))(N=CN=C2)","solvent":"CDCl3","nucleus":"1H","names":["3-(1H-1,2,4-triazol-1-ylmethyl)aniline","3-(1H-1,2,4-Triazol-1-ylmethyl)-anilin"],"ocl":{"idCode":"dk\\`@@bmRf_e[JTyj`BD@@","coordinates":"!BStwTNxx?MxJ}M}_}uxJ~o}]}u?tw`oy?"},"jcampURL":"./jcamp/162545.jdx","meta":{"mw":174.2064,"mf":"C9H10N4","em":174.090546,"unsaturation":7,"rn":"127988-22-1","mfcd":"MFCD08060528","mpLow":"88","mpHigh":"89"}},{"smiles":"N2(CC=1(C=C(CNC)C=CC=1))(N=CN=C2)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-[3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]amine"],"ocl":{"idCode":"foAH@@@Pi[IEEmDeBlTUjZh@Jd@@","coordinates":"!BStwTNxx?MxJ}M}_}uxJ~o}]}u?w~_s^BMwtw@`"},"jcampURL":"./jcamp/162551.jdx","meta":{"mw":202.26016,"mf":"C11H14N4","em":202.121846,"unsaturation":7}},{"smiles":"N(C=1(C=CC(=CC=1)CN2(CCCCC2)))=C=O","solvent":"CDCl3","nucleus":"1H","names":["1-(4-isocyanatobenzyl)piperidine"],"ocl":{"idCode":"f`qQ@@DJ@dkJzroAN|l@EUTP@@","coordinates":"!Bb@JH_XbBbGw~`D`BR@HA@Lc|RGv~Otc|rGvH_T`B"},"jcampURL":"./jcamp/162557.jdx","meta":{"mw":216.28304,"mf":"C13H16N2O","em":216.126263,"unsaturation":7}},{"smiles":"IC2(=CC=C(CN1(CCCCC1))C=C2)","solvent":"CDCl3","nucleus":"1H","names":["1-(4-iodobenzyl)piperidine"],"ocl":{"idCode":"dg~@`ABlRYWVUicn@BjjH@@","coordinates":"!BbHJH__z@R@IH@`D@rOqH_[x?ROsH_Xa}R@H"},"jcampURL":"./jcamp/162563.jdx","meta":{"mw":301.16604,"mf":"C12H16NI","em":301.032747,"unsaturation":5}},{"smiles":"C=1(C=C(C=CC=1CN)CN2(CCCCC2))","solvent":"CDCl3","nucleus":"1H","names":["[4-(piperidinomethyl)phenyl]methylamine"],"ocl":{"idCode":"foAP@@@NRiU{WZ\\tZjj@Bh@@","coordinates":"!B_k}H@m]|rGvH?__}BDJw@gy?uwvwo_z?MpNwP`"},"jcampURL":"./jcamp/162569.jdx","meta":{"mw":204.3158,"mf":"C13H20N2","em":204.162648,"unsaturation":5}},{"smiles":"C=1(C=C(C=CC=1C#N)CN2(CCCCC2))","solvent":"CDCl3","nucleus":"1H","names":["4-(piperidin-1-ylmethyl)benzonitrile","4-(Piperidin-1-ylmethyl)-benzonitril"],"ocl":{"idCode":"foAP@@@RRVUueV\\l{`@jjb@@","coordinates":"!BB@JH@da}?hBH@dc|?`BH?Ha}?g}H?Da}bOtH@`"},"jcampURL":"./jcamp/162575.jdx","ranges":[{"from":1.3299999999999998,"to":1.43,"integration":2,"signals":[{"delta":1.38,"nbAtoms":2,"multiplicity":"m","atoms":[29,30],"diaIDs":["f`qPB@D^ALyEEDdXdlf\\MZjj`@nHPh@RB@QJh"]}]},{"from":1.45,"to":1.55,"integration":4,"signals":[{"delta":1.5,"nbAtoms":4,"multiplicity":"m","atoms":[25,26,27,28],"diaIDs":["f`qPB@F^ALiLkkJ{QakUUT@Ep@C}HHADj`","f`qPB@B^ALyEDeBhdljLMZjj`@nHPh@RB@QJh"]}]},{"from":2.23,"to":2.3299999999999996,"integration":4,"signals":[{"delta":2.28,"nbAtoms":4,"multiplicity":"m","atoms":[21,22,23,24],"diaIDs":["f`qPB@D^ALyEEDdXdlf\\MZjj`@nHPh@RB@QJh","f`qPB@B^ALyEDeBhdljLMZjj`@nHPh@RB@QJh"]}]},{"from":3.37,"to":3.4699999999999998,"integration":2,"signals":[{"delta":3.42,"nbAtoms":2,"multiplicity":"s","atoms":[19,20],"diaIDs":["f`qPB@D^ALyEEEDdebiFuZj`hHnHPh@RB@QJh"]}]}],"meta":{"mw":200.28404,"mf":"C13H16N2","em":200.131348,"unsaturation":7,"rn":"727733-92-8","mfcd":"MFCD06796182","mpLow":"38","mpHigh":"40"}},{"smiles":"C=2(C=CC(CN1(CCCCC1))=CC=2)(B3(OC(C(O3)(C)C)(C)C))","solvent":"CDCl3","nucleus":"1H","names":["1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]piperidine","2-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-benzyl]-1,2-oxazinan"],"ocl":{"idCode":"ffc`b@@`Xb`rQRJJVEKIQIXYYqZuUU@AUUQ@@@","coordinates":"!Br{oPsPHw~ZCo^[D?R@Idz~ok?`BH?Xc|B@HH?Tc|bHMH@oy?BOuH?_y?"},"jcampURL":"./jcamp/162581.jdx","meta":{"mw":301.23632,"mf":"C18H28NO2B","em":301.221309,"unsaturation":null,"rn":"859833-22-0","mfcd":"MFCD08271932","mpLow":"63","mpHigh":"64"}},{"smiles":"C=2(C=C(CN1(CCN(CC1)C))C=CC=2I)","solvent":"CDCl3","nucleus":"1H","names":["1-(4-iodobenzyl)-4-methylpiperazine"],"ocl":{"idCode":"foAPB@AVAVILkkJ}FFm@AUUQ@@@","coordinates":"!B|GrH?_x@BGrH?@F@LDKHHrE?\\LJhp|aClLIHPp"},"jcampURL":"./jcamp/162587.jdx","meta":{"mw":316.18098,"mf":"C12H17N2I","em":316.043646,"unsaturation":5}},{"smiles":"C=1(C=C(C=CC=1CN)CN2(CCN(CC2)C))","solvent":"CDCl3","nucleus":"1H","names":["{4-[(4-methylpiperazin-1-yl)methyl]phenyl}methylamine"],"ocl":{"idCode":"f`qp@@@\\|eRkromNFmUUA@U@@@","coordinates":"!BHW?ppm_\\jDOHPx?]lLIw?Oz?RHLw_W_}?k}w@{\\B"},"jcampURL":"./jcamp/162593.jdx","meta":{"mw":219.33074,"mf":"C13H21N3","em":219.173547,"unsaturation":5}},{"smiles":"C=1(C=C(C=CC=1(C#N))CN2(CCN(CC2)C))","solvent":"CDCl3","nucleus":"1H","names":["4-[(4-methylpiperazin-1-yl)methyl]benzonitrile"],"ocl":{"idCode":"f`qp@@@R\\dlkkJ{NV]p@UUTP@@","coordinates":"!B|@HH_@F@bGvH?D`BbGtH@`c}ROs~_xa}bKw~_xa}"},"jcampURL":"./jcamp/162599.jdx","meta":{"mw":215.29898,"mf":"C13H17N3","em":215.142247,"unsaturation":7}},{"smiles":"C=1(C=C(C=CC=1CNC)CN2(CCN(CC2)C))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]benzyl}amine"],"ocl":{"idCode":"fhip@@@\\|eRkrokSakUUPPET@@@","coordinates":"!BBDKAo}\\|rHOH`p}]pW?Ao}\\|rDMww__]u{pOOU\\|}ut"},"jcampURL":"./jcamp/162605.jdx","meta":{"mw":233.35762,"mf":"C14H23N3","em":233.189197,"unsaturation":5}},{"smiles":"C=2(C=C(CN1(C=NC=N1))C=CC=2I)","solvent":"CDCl3","nucleus":"1H","names":["1-(4-iodobenzyl)-1H-1,2,4-triazole"],"ocl":{"idCode":"dk_@`AdpkDfUueimN@BjT`@","coordinates":"!B|GrH?_x@BGrH?@F@LDKHHwABEk|dztBI"},"jcampURL":"./jcamp/162611.jdx","meta":{"mw":285.08352,"mf":"C9H8N3I","em":284.976295,"unsaturation":7}},{"smiles":"C2(=C(C=CC(CN1(C=NC=N1))=C2)N)","solvent":"CDCl3","nucleus":"1H","names":["4-(1H-1,2,4-triazol-1-ylmethyl)aniline","4-(1H-1,2,4-Triazol-1-ylmethyl)anilin"],"ocl":{"idCode":"dk\\`@@bcRf_e_JWYj`@d@@","coordinates":"!BcswDfqY?MusmK|~}?g?w?O^Cm?uw?H|C"},"jcampURL":"./jcamp/162617.jdx","meta":{"mw":174.2064,"mf":"C9H10N4","em":174.090546,"unsaturation":7,"rn":"119192-10-8","mfcd":"MFCD00973306","mpLow":"124","mpHigh":"126"}},{"smiles":"C2(=C(C=CC(CN1(C=NC=N1))=C2)C#N)","solvent":"CDCl3","nucleus":"1H","names":["4-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile","4-(1H-1,2,4-Triazol-1-ylmethyl)-benzonitril"],"ocl":{"idCode":"dg|`@@e[RVUue[co`@jeH@@","coordinates":"!BROqp_Hc}?`@H_Dc|?h@pPl`c\\DJVOrP[PHd"},"jcampURL":"./jcamp/162623.jdx","meta":{"mw":184.20152,"mf":"C10H8N4","em":184.074896,"unsaturation":9,"rn":"112809-25-3","mfcd":"MFCD07368016","mpLow":"69","mpHigh":"72"}},{"smiles":"C=2(C1(=C(C=CN1C)C(C(O)=O)=CC=2))","solvent":"DMSO","nucleus":"1H","names":["1-methyl-1H-indole-4-carboxylic","acid"],"ocl":{"idCode":"dk^D@IADfyegEYuhBHX`@","coordinates":"!B]?tw@`E?ROuw?Wy?xNk~OvBem{tlizj?"},"jcampURL":"./jcamp/162629.jdx","meta":{"mw":175.18646,"mf":"C10H9NO2","em":175.063329,"unsaturation":7}},{"smiles":"C=2(C1(=C(C=CN1C)C(Br)=CC=2))","solvent":"CDCl3","nucleus":"1H","names":["4-bromo-1-methyl-1H-indole","4-Brom-1-methyl-1H-indol"],"ocl":{"idCode":"dmN@`NCDRYegX^f@bFH@@","coordinates":"!B@W}H?W_}_g}`zox?XJVwoRrgZk|"},"jcampURL":"./jcamp/162635.jdx","meta":{"mw":210.07352,"mf":"C9H8NBr","em":208.98401,"unsaturation":6,"rn":"590417-55-3","mfcd":"MFCD08435875"}},{"smiles":"C2(C=1(C=C(C=CC=1)C=O))(=CC=CO2)","solvent":"CDCl3","nucleus":"1H","names":["3-(2-furyl)benzaldehyde","3-(2-Furyl)-benzaldehyd"],"ocl":{"idCode":"dk\\D@@eIYV{VGSX@bZD@@","coordinates":"!Bb@IH?XbB?g}H_Xa}R@K~_sCMclCTQBBf"},"jcampURL":"./jcamp/162641.jdx","meta":{"mw":172.18252,"mf":"C11H8O2","em":172.05243,"unsaturation":8,"rn":"85553-52-2","mfcd":"MFCD03990461"}},{"smiles":"C2(C=1(C=C(C=CC=1)CO))(=CC=CO2)","solvent":"CDCl3","nucleus":"1H","names":["[3-(2-furyl)phenyl]methanol","[3-(2-Furyl)-phenyl]-methanol"],"ocl":{"idCode":"dk\\D@@OIEDhThRjUjT@J`@@","coordinates":"!BS}ITQC]}cdA}RC\\B?g|wo[]}?g|w?K]}"},"jcampURL":"./jcamp/162647.jdx","meta":{"mw":174.1984,"mf":"C11H10O2","em":174.06808,"unsaturation":7,"rn":"89929-93-1","mfcd":"MFCD06203100"}},{"smiles":"C2(C=1(C=C(C=CC=1)Br))(=CC=CO2)","solvent":"CDCl3","nucleus":"1H","names":["2-(3-bromophenyl)furan","2-(3-Bromphenyl)-furan"],"ocl":{"idCode":"dclH`ACDRYV{Zy]`BIhP@","coordinates":"!BROuH`oy?RGuH_T`B?g|psXy@UDP`i`"},"jcampURL":"./jcamp/162653.jdx","meta":{"mw":223.06858,"mf":"C10H7OBr","em":221.968026,"unsaturation":7,"rn":"85553-51-1","mfcd":"MFCD07775615"}},{"smiles":"C2(C=1(C=C(C=CC=1)CN))(=CC=CO2)","solvent":"CDCl3","nucleus":"1H","names":["[3-(2-furyl)phenyl]methylamine"],"ocl":{"idCode":"dk^H@CCIEDhThRjUjT@J`@@","coordinates":"!BS}ITQC]}cdA}RC\\B?g|wo[]}?g|w?K]}"},"jcampURL":"./jcamp/162659.jdx","meta":{"mw":173.21434,"mf":"C11H11NO","em":173.084064,"unsaturation":7}},{"smiles":"C2(C=1(C=C(C=CC=1)N))(=CC=CO2)","solvent":"CDCl3","nucleus":"1H","names":["3-(2-furyl)aniline","3-(2-Furyl)-anilin"],"ocl":{"idCode":"dcnH@ECIEDhThUSmR`DP@@","coordinates":"!BS}ITQC]}cdA}RC\\B?g|wo[]}M?s~_p"},"jcampURL":"./jcamp/162665.jdx","meta":{"mw":159.18746,"mf":"C10H9NO","em":159.068414,"unsaturation":7,"rn":"102269-42-1","mfcd":"MFCD04039071","mpLow":"53","mpHigh":"54"}},{"smiles":"C=1(OC=CC=1)(C2(=CC=CC(=C2)C#N))","solvent":"CDCl3","nucleus":"1H","names":["3-(2-furyl)benzonitrile","3-(2-Furyl)-benzonitril"],"ocl":{"idCode":"dk^H@CCIEDhTibj]jT@c`@@","coordinates":"!B[riLVI\\Cw`BcZK\\bOg}WPu^C]|H~O}_|"},"jcampURL":"./jcamp/162671.jdx","meta":{"mw":169.18258,"mf":"C11H7NO","em":169.052764,"unsaturation":9,"rn":"112598-77-3","mfcd":"MFCD04039075"}},{"smiles":"C=1(OC=CC=1)(C=2(C=C(C=CC=2)B3(OC(C(O3)(C)C)(C)C)))","solvent":"CDCl3","nucleus":"1H","names":["2-[3-(2-furyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane"],"ocl":{"idCode":"fbmAb@@Fmj`rQQJEJFIJJDiISoUJ@EUUTP@@","coordinates":"!BS}ITQC]}cdA}RC\\B?g|wo[]}?g|w?CE@stu_IlnDFzRdiA}z~Q|"},"jcampURL":"./jcamp/162677.jdx","meta":{"mw":270.13486,"mf":"C16H19O3B","em":270.142725,"unsaturation":null}},{"smiles":"O1(C(=CC=C1)C=2(C=C(C=CC=2)CNC))","solvent":"CDCl3","nucleus":"1H","names":["N-[3-(2-furyl)benzyl]-N-methylamine","N-[3-(2-Furyl)-benzyl]-N-methylamin"],"ocl":{"idCode":"dg~H@CCIEDhThTURmR`AU@@@","coordinates":"!BcyHTqK_]}h@}BE^|PW}wwW\\}PW?WoG_]u{p"},"jcampURL":"./jcamp/162683.jdx","meta":{"mw":187.24122,"mf":"C12H13NO","em":187.099714,"unsaturation":7,"rn":"857284-27-6","mfcd":"MFCD08435877"}},{"smiles":"C=2(C1(=CC=CO1))(C(C(O)=O)=CC=CC=2)","solvent":"DMSO","nucleus":"1H","names":["2-(2-furyl)benzoic","acid","2-(2-furyl)benzoic acid","2-(2-Furyl)-benzoesäure"],"ocl":{"idCode":"dg|L@@RTfyegQt{ZBBRa@@","coordinates":"!BMwtw@oz?RGtw_T`B?k?~_sAMSh@w_]RDHJX"},"jcampURL":"./jcamp/162689.jdx","meta":{"mw":188.18152,"mf":"C11H8O3","em":188.047345,"unsaturation":8,"rn":"331942-47-3","mfcd":"MFCD03990477","mpLow":"87"}},{"smiles":"C=2(C1(=CC=CO1))(C(C=O)=CC=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["2-(2-furyl)benzaldehyde"],"ocl":{"idCode":"dk\\D@@EIYeg^WSXHIJD@@","coordinates":"!BRGw~ota}MwuH@oz??g|pSTz@MwwTaBBf"},"jcampURL":"./jcamp/162695.jdx","meta":{"mw":172.18252,"mf":"C11H8O2","em":172.05243,"unsaturation":8}},{"smiles":"C=2(C1(=CC=CO1))(C(CO)=CC=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["[2-(2-furyl)phenyl]methanol","[2-(2-Furyl)-phenyl]-methanol"],"ocl":{"idCode":"dk\\D@@OIEDhXdbi]jTBB`@@","coordinates":"!BSsKTaC]}ShA}RC\\B?k|w__z@Mww~_s\\B"},"jcampURL":"./jcamp/162701.jdx","meta":{"mw":174.1984,"mf":"C11H10O2","em":174.06808,"unsaturation":7,"rn":"139697-88-4","mfcd":"MFCD06203101","mpLow":"72"}},{"smiles":"C=2(C1(=CC=CO1))(C(Br)=CC=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["2-(2-bromophenyl)furan","2-(2-Bromphenyl)-furan"],"ocl":{"idCode":"dclH`NCDRYegVe]``dhP@","coordinates":"!B?k}H_S]}R@K~o?y?LDuN`C]}uHP`i`"},"jcampURL":"./jcamp/162707.jdx","meta":{"mw":223.06858,"mf":"C10H7OBr","em":221.968026,"unsaturation":7,"rn":"38527-58-1","mfcd":"MFCD08435878"}},{"smiles":"C=2(C1(=CC=CO1))(C(CN)=CC=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["[2-(2-furyl)phenyl]methylamine","[2-(2-Furyl)-phenyl]-methylamin"],"ocl":{"idCode":"dk^H@CCIEDhXdbi]jTBB`@@","coordinates":"!BSsKTaC]}ShA}RC\\B?k|w__z@Mww~_s\\B"},"jcampURL":"./jcamp/162713.jdx","meta":{"mw":173.21434,"mf":"C11H11NO","em":173.084064,"unsaturation":7,"rn":"771573-25-2","mfcd":"MFCD06213664"}},{"smiles":"C=2(C1(=CC=CO1))(C(N)=CC=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["2-(2-furyl)aniline"],"ocl":{"idCode":"dcnH@ACIEDhXlUKmRa@P@@","coordinates":"!BSsKTaC]}ShA}RC\\B?k?~`C]}Mww~_p"},"jcampURL":"./jcamp/162719.jdx","meta":{"mw":159.18746,"mf":"C10H9NO","em":159.068414,"unsaturation":7}},{"smiles":"C=2(C1(=CC=CO1))(C(C#N)=CC=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["2-(2-furyl)benzonitrile","2-(2-Furyl)-benzonitril"],"ocl":{"idCode":"dk^H@MCIEDhXdbiSjTHL`@@","coordinates":"!BSsKTaC]}ShA}RC\\B?k?~`C]}Mwu~@Oy?"},"jcampURL":"./jcamp/162725.jdx","meta":{"mw":169.18258,"mf":"C11H7NO","em":169.052764,"unsaturation":9,"rn":"155395-45-2","mfcd":"MFCD04039074"}},{"smiles":"C=2(C1(=CC=CO1))(C(C(OC)=O)=CC=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["methyl","2-(2-furyl)benzoate"],"ocl":{"idCode":"foAA`@@HTdrwKNrMYsTDDeB@@","coordinates":"!BMwtw@oz?MwuH_S]}R@K~o?y?LDuN`C]}uHP`i`"},"jcampURL":"./jcamp/162731.jdx","meta":{"mw":202.2084,"mf":"C12H10O3","em":202.062995,"unsaturation":8}},{"smiles":"C=2(C(B1(OC(C(O1)(C)C)(C)C))=CC=CC=2)(C=3(OC=CC=3))","solvent":"CDCl3","nucleus":"1H","names":["2-[2-(2-furyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane","2-[2-(2-Furyl)-phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolan"],"ocl":{"idCode":"fbmAb@@FmJ`rQQJFIJEJJDhkSoUJAAUUTP@@","coordinates":"!BSsKTaC]}ShA}RC\\B?k|w__z@Mww~_yblizqexAk`hOezHOd`g?d"},"jcampURL":"./jcamp/162737.jdx","ranges":[{"from":1.3299999999999998,"to":1.43,"integration":12,"signals":[{"delta":1.38,"nbAtoms":12,"multiplicity":"s","atoms":[27,28,29,30,31,32,33,34,35,36,37,38],"diaIDs":["fj}Aa@L\\BBYYPYDiDiMXheEdsgdyKUUUAAITLDT@_iA@HeT"]}]}],"meta":{"mw":270.13486,"mf":"C16H19O3B","em":270.142725,"unsaturation":null,"rn":"876316-28-8","mfcd":"MFCD08435879"}},{"smiles":"C=2(C1(=CC=CO1))(C(CNC)=CC=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["N-[2-(2-furyl)benzyl]-N-methylamine"],"ocl":{"idCode":"dg~H@CCIEDhXdbUKmR`PU@@@","coordinates":"!BSsKTaC]}ShA}RC\\B?k|w__z@Mww~_s\\B?h@"},"jcampURL":"./jcamp/162743.jdx","meta":{"mw":187.24122,"mf":"C12H13NO","em":187.099714,"unsaturation":7}},{"smiles":"C=1(C=CC(=CC=1)C=2(N(N=C(C=2)C(O)=O)C))","solvent":"DMSO","nucleus":"1H","names":["1-methyl-5-phenyl-1H-pyrazole-3-carboxylic","acid","1-methyl-5-phenyl-1H-pyrazole-3-carboxylic acid","1-Methyl-5-phenyl-1H-pyrazol-3-carbonsäure"],"ocl":{"idCode":"foAP`@BL@aInU^UYrsfff`@`@@","coordinates":"!BCR|?|\\pgYV|@?eaSFn~AOvAEae?DyFAEXLTdy@"},"jcampURL":"./jcamp/162749.jdx","ranges":[{"from":3.87,"to":3.9699999999999998,"integration":3,"signals":[{"delta":3.92,"nbAtoms":3,"multiplicity":"s","atoms":[17,18,19],"diaIDs":["f`qPb@NJ]xDsdTTRbtUTYIQhHIJia@A~dD@bUP","f`qPb@AJ]xDsdTRTttQTiqQh@bZia@A~dD@bUP"]}]},{"from":6.8,"to":6.8999999999999995,"integration":1,"signals":[{"delta":6.85,"nbAtoms":1,"multiplicity":"s","atoms":[16],"diaIDs":["f`qPb@AJ]xDsdTRTttQTiqQh@bZia@A~dD@bUP"]}]},{"from":7.23,"to":7.33,"integration":1,"signals":[{"delta":7.28,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":12.69,"to":12.790000000000001,"integration":1,"signals":[{"delta":12.74,"nbAtoms":1,"multiplicity":"s","atoms":[15],"diaIDs":["f`qPb@AJ]xDsdTRVTTQThqQh@JZia@A~dD@bUP"]}]}],"meta":{"mw":202.2124,"mf":"C11H10N2O2","em":202.074228,"unsaturation":8,"rn":"10199-53-8","mfcd":"MFCD08271933","mpLow":"144","mpHigh":"145"}},{"smiles":"C=1(C=CC(=CC=1)C=2(N(N=C(C=2)C(Cl)=O)C))","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-5-phenyl-1H-pyrazole-3-carbonyl","chloride"],"ocl":{"idCode":"foAQB@BLPBHR[eWeV\\lzYih@H@@","coordinates":"!BpKXJdHsGI^|@oibSZn?~Ov@E~e|dYJ@EhHVdY@"},"jcampURL":"./jcamp/162755.jdx","meta":{"mw":220.65846,"mf":"C11H9N2OCl","em":220.04034,"unsaturation":8}},{"smiles":"C=2(C=CC(C=1(N(N=C(C=1)C=O)C))=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-5-phenyl-1H-pyrazole-3-carbaldehyde","1-Methyl-5-phenyl-1H-pyrazol-3-carboxaldehyd"],"ocl":{"idCode":"dg}H@LhDeeWeZX{Yih@H@@","coordinates":"!B`Hxli~Uo@HGXLuh_PS?`ITY_QAQ`IV@eQAP"},"jcampURL":"./jcamp/162761.jdx","ranges":[{"from":3.8600000000000003,"to":3.96,"integration":3,"signals":[{"delta":3.91,"nbAtoms":3,"multiplicity":"s","atoms":[16,17,18],"diaIDs":["foAQB@NJ\\BYrJJIQZJideF``djdP@_iA@HeT","foAQB@AJ\\BYrJIJZZHjgEF`BIjdP@_iA@HeT"]}]},{"from":6.72,"to":6.819999999999999,"integration":1,"signals":[{"delta":6.77,"nbAtoms":1,"multiplicity":"s","atoms":[15],"diaIDs":["foAQB@AJ\\BYrJIJZZHjgEF`BIjdP@_iA@HeT"]}]},{"from":9.86,"to":9.96,"integration":1,"signals":[{"delta":9.91,"nbAtoms":1,"multiplicity":"s","atoms":[14],"diaIDs":["foAQB@AJ\\BYrJIKJJHjcEF`@ijdP@_iA@HeT"]}]}],"meta":{"mw":186.2134,"mf":"C11H10N2O","em":186.079313,"unsaturation":8,"rn":"124344-94-1","mfcd":"MFCD08271935","mpLow":"106","mpHigh":"108"}},{"smiles":"C=2(C=CC(C=1(N(N=C(C=1)CO)C))=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["(1-methyl-5-phenyl-1H-pyrazol-3-yl)methanol","(1-Methyl-5-phenyl-1H-pyrazol-3-yl)-methanol"],"ocl":{"idCode":"dg}H@LhDeeWeZX{iih@H@@","coordinates":"!B`Hxli~Uo@HGXLuh_PS?`ITY_QAQ`IV@eQAP"},"jcampURL":"./jcamp/162767.jdx","meta":{"mw":188.22928,"mf":"C11H12N2O","em":188.094963,"unsaturation":7,"rn":"124344-98-5","mfcd":"MFCD08271936","mpLow":"95","mpHigh":"97"}},{"smiles":"C=1(C=CC(=CC=1)C=2(N(N=C(C=2)C(OCC)=O)C))","solvent":"CDCl3","nucleus":"1H","names":["ethyl","1-methyl-5-phenyl-1H-pyrazole-3-carboxylate"],"ocl":{"idCode":"fhiP`@JB@aIee]yTToAZfih@H@@","coordinates":"!BS\\~?lRrgTyce[pBAo{GXLuh_PS?`ITY_QAQ`IV@eQAP"},"jcampURL":"./jcamp/162773.jdx","meta":{"mw":230.26616,"mf":"C13H14N2O2","em":230.105528,"unsaturation":8}},{"smiles":"N1(N=C(C=C1C=2(C=CC=CC=2))CCl)(C)","solvent":"CDCl3","nucleus":"1H","names":["3-(chloromethyl)-1-methyl-5-phenyl-1H-pyrazole","3-(Chlormethyl)-1-methyl-5-phenyl-1H-pyrazol"],"ocl":{"idCode":"dg}@`LhHaIYUyVfNzZZ@B@@","coordinates":"!BPLylIvWo`OzXdqko_k}H?TbB@W?H_Ta}?k|"},"jcampURL":"./jcamp/162779.jdx","meta":{"mw":206.67534,"mf":"C11H11N2Cl","em":206.061075,"unsaturation":7,"rn":"869901-13-3","mfcd":"MFCD08271938","mpLow":"59","mpHigh":"61"}},{"smiles":"C=1(C=CC(=CC=1)C2(=NN(C(=C2)C(O)=O)C))","solvent":"DMSO","nucleus":"1H","names":["1-methyl-3-phenyl-1H-pyrazole-5-carboxylic","acid","1-methyl-3-phenyl-1H-pyrazole-5-carboxylic acid","1-Methyl-3-phenyl-1H-pyrazol-5-carbonsäure"],"ocl":{"idCode":"foAP`@BL@cHihhbhdfBlyjZh@D@@","coordinates":"!B^@niWq@jfNNZXIbl@W~@_eqh`NGmlIqhgFcm\\@"},"jcampURL":"./jcamp/162785.jdx","meta":{"mw":202.2124,"mf":"C11H10N2O2","em":202.074228,"unsaturation":8,"rn":"10250-64-3","mfcd":"MFCD08271939","mpLow":"186","mpHigh":"187"}},{"smiles":"C12(=CC=CC=C2(N(N=C1C(Cl)=O)C))","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-1H-indazole-3-carbonyl","chloride","1-methyl-1H-indazole-3-carbonyl chloride","1-Methyl-1H-indazol-3-carbonylchlorid"],"ocl":{"idCode":"dk]H`BY@bDfyYW[mNYhHB@@","coordinates":"!B@FxRLAsgeV|@p]bsvi?dqLE?hGd`~^Pd"},"jcampURL":"./jcamp/162803.jdx","meta":{"mw":194.62058,"mf":"C9H7N2OCl","em":194.02469,"unsaturation":7,"rn":"106649-02-9","mfcd":"MFCD02093096","mpLow":"126"}},{"smiles":"C12(=CC=CC=C1N(N=C2C(OCC)=O)C)","solvent":"CDCl3","nucleus":"1H","names":["ethyl","1-methyl-1H-indazole-3-carboxylate"],"ocl":{"idCode":"foAP`@JB@aIee[WEJsfijB@`@@","coordinates":"!BcT~?\\\\rgcT}egpA~O{GhD~h_uDQ~_rCYHIgTA@"},"jcampURL":"./jcamp/162809.jdx","meta":{"mw":204.22828,"mf":"C11H12N2O2","em":204.089878,"unsaturation":7}},{"smiles":"B1(OC(C(O1)(C)C)(C)C)(C=3(C=CC=2(OC=CC=2C=3)))","solvent":"CDCl3","nucleus":"1H","names":["5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran","5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran"],"ocl":{"idCode":"fdeAb@@JuJ`RfU}eYlTxHujA@jjjb@@","coordinates":"!BGyjlF@D@U{wSfM]BmtHwoS^Bl\\AOsU}frtPBRClDupKy{p"},"jcampURL":"./jcamp/162815.jdx","ranges":[{"from":1.32,"to":1.4200000000000002,"integration":12,"signals":[{"delta":1.37,"nbAtoms":12,"multiplicity":"s","atoms":[23,24,25,26,27,28,29,30,31,32,33,34],"diaIDs":["fluAa@L\\bBYYPYDiDiMXdidscoQSUUU@ASEAE@GzPPBIU@"]}]},{"from":6.716049999999999,"to":6.82395,"integration":1,"signals":[{"delta":6.77,"nbAtoms":1,"multiplicity":"dd","atoms":[20],"diaIDs":["fluAa@BZLBYUPYEEDeEXdhhpWIV]AAEUUTL@C}HHADj`"],"js":[{"coupling":2.21,"multiplicity":"d"},{"coupling":0.95,"multiplicity":"d"}]}]},{"from":7.21,"to":7.31,"integration":1,"signals":[{"delta":7.26,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]},{"from":7.4395375,"to":7.6627625,"integration":2,"signals":[{"delta":7.5,"nbAtoms":1,"multiplicity":"d","atoms":[19],"diaIDs":["fluAa@ARTBYiPILrljoLsfgFm@PUUUTL@C}HHADj`"],"js":[{"coupling":8.37,"multiplicity":"d"}]},{"delta":7.61,"nbAtoms":1,"multiplicity":"d","atoms":[18],"diaIDs":["fluAa@IJtBYiPYEEEDhedXhpVcV]@QESUTT@C}HHADj`"],"js":[{"coupling":2.21,"multiplicity":"d"}]}]},{"from":7.69815,"to":7.8218499999999995,"integration":1,"signals":[{"delta":7.76,"nbAtoms":1,"multiplicity":"dd","atoms":[22],"diaIDs":["fluAa@DZLBYUPILjklkLR`iV]SPAUUTD@C}HHADj`"],"js":[{"coupling":1.11,"multiplicity":"d"},{"coupling":8.37,"multiplicity":"d"}]}]},{"from":8.059999999999999,"to":8.16,"integration":1,"signals":[{"delta":8.11,"nbAtoms":1,"multiplicity":"s","atoms":[21],"diaIDs":["fluAa@FZLBYUPILrn|kLQ`iV]RDAUUUD@C}HHADj`"]}]}],"meta":{"mw":244.09698,"mf":"C14H17O3B","em":244.127075,"unsaturation":null,"rn":"519054-55-8","mfcd":"MFCD04115374","mpLow":"72","mpHigh":"73"}},{"smiles":"N=1(C=C(C=NC=1)B(O)O)","solvent":"DMSO","nucleus":"1H","names":["5-pyrimidinylboronic","acid","5-pyrimidinylboronic acid","5-Pyrimidinylboronsäure"],"ocl":{"idCode":"dieD`FxDb`R[e^Fh@@@@","coordinates":"!BRHI~`Da}@W}H`da}rGuH@`"},"jcampURL":"./jcamp/162821.jdx","ranges":[{"from":8.59,"to":8.690000000000001,"integration":2,"signals":[{"delta":8.64,"nbAtoms":2,"multiplicity":"s","atoms":[9,10],"diaIDs":["deUDPDpYBYz`RYWZf`@j@A~dHBIU@","deUDPDxYBYZ`RYYzn`BJ@A~dHBIU@"]}]},{"from":8.95,"to":9.05,"integration":2,"signals":[{"delta":9,"nbAtoms":2,"multiplicity":"s","atoms":[11,12],"diaIDs":["deUDPDxYBYZ`RYYzn`BJ@A~dHBIU@","deUDPNFLBYR`RVyTYj`@@A~dHBIU@"]}]},{"from":9.129999999999999,"to":9.23,"integration":1,"signals":[{"delta":9.18,"nbAtoms":1,"multiplicity":"s","atoms":[13],"diaIDs":["deUDPNFLBYR`RVyTYj`@@A~dHBIU@"]}]}],"meta":{"mw":123.9067,"mf":"C4H5N2O2B","em":124.044408,"unsaturation":null,"rn":"109299-78-7","mfcd":"MFCD03002366","mpLow":"300"}},{"smiles":"C(N1(CCC(N=C=O)CC1))(OCC2(=CC=CC=C2))=O","solvent":"CDCl3","nucleus":"1H","names":["benzyl","4-isocyanatotetrahydro-1(2H)-pyridinecarboxylate"],"ocl":{"idCode":"fleQ`@DB@kRRlkmkJ|EEJuUST@D@@@","coordinates":"!B_e}H_PD?e{vHO_z??c~HWW{_UwuHoWz?rEvh@oy?rCwHw[x?"},"jcampURL":"./jcamp/162827.jdx","ranges":[{"from":1.42,"to":1.52,"integration":2,"signals":[{"delta":1.47,"nbAtoms":2,"multiplicity":"m","atoms":[21,23],"diaIDs":["fbuQb@DJxIpIeIfVWu[UddyjjZid@HQBaa@GzPPBIU@","fbuQb@BLUhpIgHhhddmBeDdpR\\uUMKT@DHaP``C}HHADj`"]}]},{"from":1.72,"to":1.82,"integration":2,"signals":[{"delta":1.77,"nbAtoms":2,"multiplicity":"m","atoms":[20,22],"diaIDs":["fbuQb@DJxIpIeIfVWu[UddyjjZid@HQBae@GzPPBIU@"]}]},{"from":3.1,"to":3.1999999999999997,"integration":1,"signals":[{"delta":3.15,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":3.5500000000000003,"to":3.65,"integration":1,"signals":[{"delta":3.6,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":5.08,"to":5.18,"integration":1,"signals":[{"delta":5.13,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]},{"from":7.2,"to":7.3,"integration":1,"signals":[{"delta":7.25,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]}],"meta":{"mw":260.29204,"mf":"C14H16N2O3","em":260.116093,"unsaturation":8}},{"smiles":"N1(C(=NC2(=C1C=CC=C2))Br)","solvent":"DMSO","nucleus":"1H","names":["2-bromo-1H-benzimidazole"],"ocl":{"idCode":"deu@`DpLQIeURhYfh@@@@","coordinates":"!BXNkjhAaS@OxXKIPDPIf@fYPD"},"jcampURL":"./jcamp/162833.jdx","meta":{"mw":197.0347,"mf":"C7H5N2Br","em":195.963609,"unsaturation":6}},{"smiles":"C=1(C=2(C(C(=CC=1)C(O)=O)=NSN=2))","solvent":"DMSO","nucleus":"1H","names":["2,1,3-benzothiadiazole-4-carboxylic","acid","2,1,3-benzothiadiazole-4-carboxylic acid","2,1,3-Benzothiadiazol-4-carbonsäure"],"ocl":{"idCode":"dcmD`HQ]@HReUelHYiZeZ`@","coordinates":"!BtybSY~?eGyjw@c_}@PBw@w^BbOrw``"},"jcampURL":"./jcamp/162839.jdx","meta":{"mw":180.18676,"mf":"C7H4N2O2S","em":179.999348,"unsaturation":null,"rn":"3529-57-5","mfcd":"MFCD05664666","mpLow":"198","mpHigh":"200"}},{"smiles":"C=1(C=2(C(C(=CC=1)C=O)=NSN=2))","solvent":"CDCl3","nucleus":"1H","names":["2,1,3-benzothiadiazole-4-carbaldehyde","2,1,3-Benzothiadiazol-4-carboxaldehyd"],"ocl":{"idCode":"dmMH`HQPBDiUY|KiiZYZ@@","coordinates":"!Bty`SY~|UGyjw@c_}MpLA@G^BmxH"},"jcampURL":"./jcamp/162845.jdx","meta":{"mw":164.18776,"mf":"C7H4N2OS","em":164.004433,"unsaturation":null,"rn":"5170-68-3","mfcd":"MFCD02681902","mpLow":"99","mpHigh":"101"}},{"smiles":"C=1(C=2(C(C(=CC=1)N=C=O)=NSN=2))","solvent":"CDCl3","nucleus":"1H","names":["2,1,3-benzothiadiazol-4-yl","isocyanate"],"ocl":{"idCode":"dcoH`HSm@HrQIIQHxPsRuJm@@","coordinates":"!Bty`SY~|UGyjw@c_}@P@w@w^BmxHw?P"},"jcampURL":"./jcamp/162851.jdx","meta":{"mw":177.18682,"mf":"C7H3N3OS","em":176.999682,"unsaturation":null}},{"smiles":"O1(C(=C(N=C1)CO)C2(=CC=CC=C2))","solvent":"CDCl3","nucleus":"1H","names":["(5-phenyl-1,3-oxazol-4-yl)methanol","(5-Phenyl-1,3-oxazol-4-yl)-methanol"],"ocl":{"idCode":"dk^D@JCTiegUJeNiP`b@@","coordinates":"!ByrshKA?ezjCehId?nyQSFA?eGvU?LWmT"},"jcampURL":"./jcamp/162857.jdx","ranges":[{"from":4.75,"to":4.85,"integration":2,"signals":[{"delta":4.8,"nbAtoms":2,"multiplicity":"s","atoms":[16,17],"diaIDs":["dg~D`MFpf\\bbRrbTMLnp@TuP`C}HPDRj@","dg~D`MFpf\\bbRffTM\\npADuP`C}HPDRj@"]}]},{"from":7.34,"to":7.53,"integration":3,"signals":[{"delta":7.39,"nbAtoms":1,"multiplicity":"m","atoms":[21],"diaIDs":["dg~D`Bc`f\\bRbTLRS\\]uRt@D@C}HPDRj@"]},{"delta":7.48,"nbAtoms":2,"multiplicity":"m","atoms":[18,19],"diaIDs":["dg~D`Mzpf\\bbbTVTkRnpPRUP`C}HPDRj@","dg~D`BS`f\\bfbTLRS\\]uRt@DQE@Ota@QJh"]}]},{"from":7.6213125,"to":7.738687499999999,"integration":2,"signals":[{"delta":7.68,"nbAtoms":2,"multiplicity":"d","atoms":[14,15],"diaIDs":["dg~D`Mzpf\\bbbTVTkRnpPRUP`C}HPDRj@","dg~D`MFpf\\bbRffTM\\npADuP`C}HPDRj@"],"js":[{"coupling":6.95,"multiplicity":"d"}]}]},{"from":7.8500000000000005,"to":7.95,"integration":1,"signals":[{"delta":7.9,"nbAtoms":1,"multiplicity":"s","atoms":[13],"diaIDs":["dg~D`LQPfTfUVUrh{ij``D@GzP`HeT"]}]}],"meta":{"mw":175.18646,"mf":"C10H9NO2","em":175.063329,"unsaturation":7,"rn":"352018-88-3","mfcd":"MFCD03086105","mpLow":"95","mpHigh":"97"}},{"smiles":"O1(C(C)=CC(CBr)=N1)","solvent":"CDCl3","nucleus":"1H","names":["3-(bromomethyl)-5-methylisoxazole","3-(Brommethyl)-5-methylisoxazol"],"ocl":{"idCode":"daFH`LhLQIY^fiih@@","coordinates":"!B`DxlY~T_@OxXd~h_XFT"},"jcampURL":"./jcamp/162863.jdx","ranges":[{"from":2.2690124999999997,"to":2.3709875,"integration":3,"signals":[{"delta":2.32,"nbAtoms":3,"multiplicity":"d","atoms":[11,12,13],"diaIDs":["difHPJpId\\QIY]ijfjPA~dHBIU@","difHPBXIeLQInW[jffhb`GzP`HeT"],"js":[{"coupling":0.79,"multiplicity":"d"}]}]},{"from":4.24,"to":4.34,"integration":2,"signals":[{"delta":4.29,"nbAtoms":2,"multiplicity":"s","atoms":[8,9],"diaIDs":["difHPBXId\\QIf[IjVj`A~dHBIU@","difHPJpId\\QIY]ijfjPA~dHBIU@"]}]},{"from":5.9392125,"to":6.0407875,"integration":1,"signals":[{"delta":5.99,"nbAtoms":1,"multiplicity":"d","atoms":[10],"diaIDs":["difHPJpId\\QIY]ijfjPA~dHBIU@"],"js":[{"coupling":0.63,"multiplicity":"d"}]}]}],"meta":{"mw":176.01264,"mf":"C5H6NOBr","em":174.963275,"unsaturation":3,"rn":"130628-75-0","mfcd":"MFCD02677720","bpLow":"44","bpPressure":0.4}},{"smiles":"C12(=CC(Br)=CC=C2(N=CC=N1))","solvent":"DMSO","nucleus":"1H","names":["6-bromoquinoxaline","6-Bromchinoxalin"],"ocl":{"idCode":"dmM@`FdLQIe[VneX@@@@@","coordinates":"!BbGth@ox?bGth_Rc|?c~HO\\a}?g|"},"jcampURL":"./jcamp/162869.jdx","meta":{"mw":209.0457,"mf":"C8H5N2Br","em":207.963609,"unsaturation":7,"rn":"50998-17-9","mfcd":"MFCD00837757","mpLow":"54","mpHigh":"55"}},{"smiles":"S1(C(=CC=C1)C2(=CC=C(C=C2)CBr))","solvent":"CDCl3","nucleus":"1H","names":["2-[4-(bromomethyl)phenyl]thiophene"],"ocl":{"idCode":"dk\\@P@qIBDee]e[mN`@ihP@","coordinates":"!BJLOphbcCg`AphoAbWhCphg@]MdAdiDAV"},"jcampURL":"./jcamp/162875.jdx","meta":{"mw":253.16246,"mf":"C11H9BrS","em":251.960831,"unsaturation":null}},{"smiles":"S2(C=1(C=CC=CC=1C(=C2)S(=O)(=O)Cl))","solvent":"CDCl3","nucleus":"1H","names":["1-benzothiophene-3-sulfonyl","chloride"],"ocl":{"idCode":"dk\\DpDpHb@bPcHiCEDengSeiB@`@@","coordinates":"!Bb@HH?IldKF\\@?nV_za}TAAbSpIe@fURD"},"jcampURL":"./jcamp/162881.jdx","meta":{"mw":232.7107,"mf":"C8H5O2ClS2","em":231.941947,"unsaturation":null}},{"smiles":"S1(C=2(C=CC=CC=2(C(=C1)CO)))","solvent":"CDCl3","nucleus":"1H","names":["1-benzothiophen-3-ylmethanol","1-Benzothiophen-3-ylmethanol"],"ocl":{"idCode":"dmLH`E@HRfUWrnf`Pb`@@","coordinates":"!BzBsgKNV`PIgjhEPDU@QSFDBY_sD"},"jcampURL":"./jcamp/162887.jdx","meta":{"mw":164.22752,"mf":"C9H8OS","em":164.029585,"unsaturation":null,"rn":"5381-24-8","mfcd":"MFCD02682007","mpLow":"49","mpHigh":"50","bpLow":"72","bpHigh":74,"bpPressure":0.5}},{"smiles":"N1(C(=CC(=N1)C=O)C)(C)","solvent":"CDCl3","nucleus":"1H","names":["1,5-dimethyl-1H-pyrazole-3-carbaldehyde"],"ocl":{"idCode":"dieH@LhDeeVfYij@@","coordinates":"!B`DxlY~T_@OxXd~h_?g}`YP"},"jcampURL":"./jcamp/162893.jdx","ranges":[{"from":2.22,"to":2.32,"integration":3,"signals":[{"delta":2.27,"nbAtoms":3,"multiplicity":"s","atoms":[14,15,16],"diaIDs":["deUH`LjPf\\bTTQU]TuR`C}HPDRj@","deUH`BY@fTfyU[iffh@_iB@bUP"]}]},{"from":4.0200000000000005,"to":4.12,"integration":3,"signals":[{"delta":4.07,"nbAtoms":3,"multiplicity":"s","atoms":[11,12,13],"diaIDs":["deUH`DrPf\\bTRbMMUKS@C}HPDRj@","deUH`LjPf\\bTTQU]TuR`C}HPDRj@"]}]},{"from":6.57,"to":6.67,"integration":1,"signals":[{"delta":6.62,"nbAtoms":1,"multiplicity":"s","atoms":[10],"diaIDs":["deUH`DrPf\\bTRbMMUKS@C}HPDRj@"]}]},{"from":9.709999999999999,"to":9.81,"integration":1,"signals":[{"delta":9.76,"nbAtoms":1,"multiplicity":"s","atoms":[9],"diaIDs":["deUH`BXPfTfYmIjVih@_iB@bUP"]}]}],"meta":{"mw":124.14252,"mf":"C6H8N2O","em":124.063663,"unsaturation":4}},{"smiles":"N1(C(=CC(=N1)CO)C)(C)","solvent":"CDCl3","nucleus":"1H","names":["(1,5-dimethyl-1H-pyrazol-3-yl)methanol","(1,5-Dimethyl-1H-pyrazol-3-yl)-methanol"],"ocl":{"idCode":"dieH@LhDeeVfiij@@","coordinates":"!B`DxlY~T_@OxXd~h_?g}`YP"},"jcampURL":"./jcamp/162899.jdx","ranges":[{"from":2.1,"to":2.1999999999999997,"integration":3,"signals":[{"delta":2.15,"nbAtoms":3,"multiplicity":"s","atoms":[16,17,18],"diaIDs":["deUH`BY@fTfyU[jffjHhA~dHBIU@","deUH`BZ@fTeYU[jffh@_iB@bUP"]}]},{"from":3.66,"to":3.76,"integration":3,"signals":[{"delta":3.71,"nbAtoms":3,"multiplicity":"s","atoms":[13,14,15],"diaIDs":["deUH`LjPf\\bTTQU]TuT`C}HPDRj@"]}]},{"from":3.895775,"to":4.024225,"integration":1,"signals":[{"delta":3.96,"nbAtoms":1,"multiplicity":"t","atoms":[9],"diaIDs":["deUH`BXPfTfYmIjVjh@_iB@bUP"],"js":[{"coupling":5.69,"multiplicity":"t"}]}]},{"from":4.4828875,"to":4.5971125,"integration":2,"signals":[{"delta":4.54,"nbAtoms":2,"multiplicity":"d","atoms":[10,11],"diaIDs":["deUH`DrPf\\bTRbMMUKU@C}HPDRj@"],"js":[{"coupling":5.69,"multiplicity":"d"}]}]},{"from":5.8500000000000005,"to":5.95,"integration":1,"signals":[{"delta":5.9,"nbAtoms":1,"multiplicity":"s","atoms":[12],"diaIDs":["deUH`DrPf\\bTRbMMUKU@C}HPDRj@"]}]}],"meta":{"mw":126.1584,"mf":"C6H10N2O","em":126.079313,"unsaturation":3,"rn":"153912-60-8","mfcd":"MFCD03659702","mpLow":"50","mpHigh":"51"}},{"smiles":"S1(C=C(C=C1)C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["beta-Thiophenic","acid","thiophene-3-carboxylic acid","Thiophen-3-carbonsäure","beta-Thiophenic acid","3-Thenoic acid"],"ocl":{"idCode":"daDD`Fx@aJU{BiYh@@","coordinates":"!ByrshKNj`yZASFMIP_sD"},"jcampURL":"./jcamp/162905.jdx","meta":{"mw":128.15076,"mf":"C5H4O2S","em":127.9932,"unsaturation":null,"rn":"88-13-1","mfcd":"MFCD00005467","mpLow":"137","mpHigh":"139"}},{"smiles":"S1(C=C(C=C1)N=C=O)","solvent":"CDCl3","nucleus":"1H","names":["3-thienyl","isocyanate"],"ocl":{"idCode":"daFH`Jx@aJUwBiYX@@","coordinates":"!ByrshKNj`yZASFG|qTq`"},"jcampURL":"./jcamp/162913.jdx","meta":{"mw":125.15082,"mf":"C5H3NOS","em":124.993534,"unsaturation":null}},{"smiles":"S1(C=C(C=C1)CN)","solvent":"CDCl3","nucleus":"1H","names":["3-thienylmethylamine","3-Thienylmethylamin"],"ocl":{"idCode":"gOxHF@aJU|ZVh@","coordinates":"!ByrshKNj`yZASFG|q"},"jcampURL":"./jcamp/162919.jdx","meta":{"mw":113.18358,"mf":"C5H7NS","em":113.029919,"unsaturation":null,"rn":"27757-86-4","mfcd":"MFCD01529872","bpLow":"102","bpPressure":15}},{"smiles":"C1=2(C(OCCN1C)=CC(=CC=2)C=O)","solvent":"CDCl3","nucleus":"1H","names":["4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbaldehyde"],"ocl":{"idCode":"dk^D@ECdee[UXUu`BJh`@","coordinates":"!Br@IH_R`B?c~H_Ra}JGs~Ota}RGv~_?x?"},"jcampURL":"./jcamp/162925.jdx","ranges":[{"from":2.97,"to":3.07,"integration":3,"signals":[{"delta":3.02,"nbAtoms":3,"multiplicity":"s","atoms":[21,22,23],"diaIDs":["dg~D`DFpf\\bTTRbNWBnuPTAL@C}HPDRj@"]}]},{"from":3.39,"to":3.4899999999999998,"integration":2,"signals":[{"delta":3.44,"nbAtoms":2,"multiplicity":"m","atoms":[19,20],"diaIDs":["dg~D`DZpf\\bbbTJVS\\nuU@ALQE@Ota@QJh"]}]},{"from":4.21,"to":4.31,"integration":2,"signals":[{"delta":4.26,"nbAtoms":2,"multiplicity":"m","atoms":[17,18],"diaIDs":["dg~D`JRpfTfUe]zY]jhHBXbJ@_iB@bUP"]}]},{"from":6.5995375,"to":6.7204625,"integration":1,"signals":[{"delta":6.66,"nbAtoms":1,"multiplicity":"d","atoms":[16],"diaIDs":["dg~D`IEPfTfYU^V{[`HFjb@GzP`HeT"],"js":[{"coupling":8.37,"multiplicity":"d"}]}]},{"from":7.217625,"to":7.322374999999999,"integration":1,"signals":[{"delta":7.27,"nbAtoms":1,"multiplicity":"d","atoms":[14],"diaIDs":["dg~D`IKPfTfYemVVS``jFb@GzP`HeT"],"js":[{"coupling":1.9,"multiplicity":"d"}]}]},{"from":7.3271625,"to":7.452837499999999,"integration":1,"signals":[{"delta":7.39,"nbAtoms":1,"multiplicity":"dd","atoms":[15],"diaIDs":["dg~D`MPPfTfyVu^gSf@Hjb@GzP`HeT"],"js":[{"coupling":1.9,"multiplicity":"d"},{"coupling":8.37,"multiplicity":"d"}]}]},{"from":9.649999999999999,"to":9.75,"integration":1,"signals":[{"delta":9.7,"nbAtoms":1,"multiplicity":"s","atoms":[13],"diaIDs":["dg~D`Bfpf\\bbbTTRkKIpPUEI@C}HPDRj@"]}]}],"meta":{"mw":177.20234,"mf":"C10H11NO2","em":177.078979,"unsaturation":6}},{"smiles":"B1(OC(C(O1)(C)C)(C)C)(C=2(C=CC3(=C(C=2)OCCN3(C))))","solvent":"CDCl3","nucleus":"1H","names":["4-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine","4-Methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,4-benzoxazin"],"ocl":{"idCode":"fbmab@F@M[UAdbbTVRLRTThpRg^hJBJjjh`@@","coordinates":"!BU{vHo_y?EtK~_ra}evuWO_z?E|JW@mF`CpwoI`oDCWBo~i?QjqP"},"jcampURL":"./jcamp/162931.jdx","ranges":[{"from":1.19,"to":1.29,"integration":12,"signals":[{"delta":1.24,"nbAtoms":12,"multiplicity":"s","atoms":[30,31,32,33,34,35,36,37,38,39,40,41],"diaIDs":["fj}aa@DxyxDrr`rIRIRZqISIIgGASfjjj@HjhhHh@RB@QJh"]}]},{"from":2.79,"to":2.8899999999999997,"integration":3,"signals":[{"delta":2.84,"nbAtoms":3,"multiplicity":"s","atoms":[26,27,28],"diaIDs":["fj}aa@DLlxDrZ`rJJIPiYQIQQgEZ|Fjh@JjjhhPh@RB@QJh","fj}aa@DBlxDrZ`rIQQJHyQIQS`eZ|FjB`Jjjh`@_iA@HeT"]}]},{"from":3.1900000000000004,"to":3.29,"integration":2,"signals":[{"delta":3.24,"nbAtoms":2,"multiplicity":"m","atoms":[23,24],"diaIDs":["fj}aa@JHlxDrZ`RYVUweYjLUkpZjB@jjjbaB`C}HHADj`"]}]},{"from":4.13,"to":4.2299999999999995,"integration":2,"signals":[{"delta":4.18,"nbAtoms":2,"multiplicity":"m","atoms":[20,21],"diaIDs":["fj}aa@IDtXDsr`rJJJISQKHqQbiV|FBBhjjjb`@_iA@HeT","fj}aa@BRlxDsj`rJJIQQJsIQQbiF|FBBhjjjb`@_iA@HeT"]}]},{"from":6.510125,"to":6.629875,"integration":1,"signals":[{"delta":6.57,"nbAtoms":1,"multiplicity":"d","atoms":[25],"diaIDs":["fj}aa@DLlxDrZ`rJJIPiYQIQQgEZ|Fjh@JjjhhPh@RB@QJh"],"js":[{"coupling":7.9,"multiplicity":"d"}]}]},{"from":7.078225,"to":7.30165,"integration":2,"signals":[{"delta":7.13,"nbAtoms":1,"multiplicity":"d","atoms":[22],"diaIDs":["fj}aa@EBehDsR`RYeYUYYf\\MYpXBBjjjjJ@A~dD@bUP"],"js":[{"coupling":1.42,"multiplicity":"d"}]},{"delta":7.24,"nbAtoms":1,"multiplicity":"dd","atoms":[29],"diaIDs":["fj}aa@DBlxDrZ`rIQQJHyQIQS`eZ|FjB`Jjjh`@_iA@HeT"],"js":[{"coupling":7.9,"multiplicity":"d"},{"coupling":1.42,"multiplicity":"d"}]}]}],"meta":{"mw":275.15468,"mf":"C15H22NO3B","em":275.169274,"unsaturation":null,"rn":"519054-54-7","mfcd":"MFCD04115377","mpLow":"144","mpHigh":"145"}},{"smiles":"N1(C)(C(=C(N=C=O)C(=N1)C)C)","solvent":"CDCl3","nucleus":"1H","names":["4-isocyanato-1,3,5-trimethyl-1H-pyrazole"],"ocl":{"idCode":"dmwH@DXPrIJJJEaVejh@@","coordinates":"!BKF^@Sbqg@OyeGqh_KA`XTq}e?g|"},"jcampURL":"./jcamp/162937.jdx","meta":{"mw":151.16846,"mf":"C7H9N3O","em":151.074562,"unsaturation":5}},{"smiles":"N1(C)(N=C(C)C(=C1(C))CN)","solvent":"CDCl3","nucleus":"1H","names":["(1,3,5-trimethyl-1H-pyrazol-4-yl)methylamine"],"ocl":{"idCode":"deW@@@b\\dTTVNUMUT`@","coordinates":"!BYyOeXF^l?g}??bpXGvUSFK|q"},"jcampURL":"./jcamp/162943.jdx","meta":{"mw":139.20122,"mf":"C7H13N3","em":139.110947,"unsaturation":3}},{"smiles":"N1(C(C)=C(C=N1)S(Cl)(=O)=O)(C=2(C=CC=CC=2))","solvent":"CDCl3","nucleus":"1H","names":["5-methyl-1-phenyl-1H-pyrazole-4-sulfonyl","chloride","5-methyl-1-phenyl-1H-pyrazole-4-sulfonyl chloride","5-Methyl-1-phenyl-1H-pyrazol-4-sulfonsäurechlorid"],"ocl":{"idCode":"f`qPa@NRQ`DQ@HrJPqQHqI\\d{tluL@D@@@","coordinates":"!B`DxH?GtHKF_eGpC~FIL_Y^h_?g~H_[]}?g?~_{_}"},"jcampURL":"./jcamp/162949.jdx","meta":{"mw":256.71246,"mf":"C10H9N2O2ClS","em":256.007325,"unsaturation":null,"rn":"342405-38-3","mfcd":"MFCD02681919","mpLow":"57"}},{"smiles":"N1(C(=C(C=N1)N=C=O)C)(C=2(C=CC=CC=2))","solvent":"CDCl3","nucleus":"1H","names":["4-Isocyanato-5-methyl-1-phenyl-1H-pyrazole","4-Isocyanato-5-methyl-1-phenyl-1H-pyrazol"],"ocl":{"idCode":"foAq@@DLDCHdhhdXdfBlyYjX@H@@","coordinates":"!BKF^@SbqgyQ|@?abSGvWjG?y?bGvw__y??g~w?P"},"jcampURL":"./jcamp/162955.jdx","meta":{"mw":199.21246,"mf":"C11H9N3O","em":199.074562,"unsaturation":9,"rn":"799283-97-9","mfcd":"MFCD02681922","mpLow":"56","mpHigh":"60"}},{"smiles":"C=1(C(C(O)=O)=CC=CC=1)(C2(=C(NN=C2C)C))","solvent":"DMSO","nucleus":"1H","names":["2-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic","acid","2-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid","2-(3,5-Dimethyl-1H-pyrazol-4-yl)-benzoesäure"],"ocl":{"idCode":"f`qP`@CN@aInYYyaZLyhHIFh`@@","coordinates":"!BuutW@dF_j@OWWWCBpU~AwwX@LFuWWX@VORCdqAZ?"},"jcampURL":"./jcamp/162961.jdx","meta":{"mw":216.23928,"mf":"C12H12N2O2","em":216.089878,"unsaturation":8,"rn":"321309-43-7","mfcd":"MFCD02682016","mpLow":"256"}},{"smiles":"C(=O)(C1(=CC=C(C=C1)C=2(N=NSC=2)))O","solvent":"DMSO","nucleus":"1H","names":["4-(1,2,3-thiadiazol-4-yl)benzoic","acid"],"ocl":{"idCode":"dg}D`Hp{@HRevUvpiVe`@f`@@","coordinates":"!BOT`kVu?iCuJww]^|`S~ww_\\}pW}wOTD?u{p"},"jcampURL":"./jcamp/162967.jdx","meta":{"mw":206.22464,"mf":"C9H6N2O2S","em":206.014998,"unsaturation":null}},{"smiles":"N2(C1(=CC=C(C=C1)CO))(CCOCC2)","solvent":"CDCl3","nucleus":"1H","names":["(4-morpholin-4-yl-phenyl)-methanol","(4-Morpholin-4-yl-phenyl)-methanol"],"ocl":{"idCode":"dg~D@JBtiWYWRi]jj@Bh@@","coordinates":"!B?c~w@k_}M{vw@o]}M?r~os]}m?tA_{_}MpH"},"jcampURL":"./jcamp/162973.jdx","ranges":[{"from":1.5327000000000002,"to":1.6473,"integration":1,"signals":[{"delta":1.59,"nbAtoms":1,"multiplicity":"d","atoms":[28],"diaIDs":["foA`b@IP\\BYRUe]e^Blzh@Jjb@A~dD@bUP"],"js":[{"coupling":5.84,"multiplicity":"d"}]}]},{"from":3.1,"to":3.1999999999999997,"integration":4,"signals":[{"delta":3.15,"nbAtoms":4,"multiplicity":"m","atoms":[18,19,20,21],"diaIDs":["foA`b@DL\\BYRYeg_VRtZjhHBhaB`C}HHADj`"]}]},{"from":3.81,"to":3.9099999999999997,"integration":4,"signals":[{"delta":3.86,"nbAtoms":4,"multiplicity":"m","atoms":[14,15,16,17],"diaIDs":["foA`b@BV\\BYRYeeWVRLzBBbjb@A~dD@bUP","foA`b@IB\\BYrJJIIFIIgKN`HJjh`@_iA@HeT"]}]},{"from":4.5436875,"to":4.656312499999999,"integration":2,"signals":[{"delta":4.6,"nbAtoms":2,"multiplicity":"d","atoms":[26,27],"diaIDs":["foA`b@IH\\BYR[e]e^Blzh@JjbaB`C}HHADj`"],"js":[{"coupling":5.05,"multiplicity":"d"}]}]},{"from":6.8491375,"to":6.9708625,"integration":2,"signals":[{"delta":6.91,"nbAtoms":2,"multiplicity":"d","atoms":[22,23],"diaIDs":["foA`b@JH\\BYRYUyWZLtZjj@BhaB`C}HHADj`"],"js":[{"coupling":8.69,"multiplicity":"d"}]}]},{"from":7.2293375,"to":7.3506625,"integration":2,"signals":[{"delta":7.29,"nbAtoms":2,"multiplicity":"d","atoms":[24,25],"diaIDs":["foA`b@JH\\BYRYUyWZLtZjj@BhaB`C}HHADj`"],"js":[{"coupling":8.53,"multiplicity":"d"}]}]}],"meta":{"mw":193.2451,"mf":"C11H15NO2","em":193.110279,"unsaturation":5,"rn":"280556-71-0","mfcd":"MFCD01057413","mpLow":"96","mpHigh":"98"}},{"smiles":"N2(C1(=CC=C(C=C1)CN))(CCOCC2)","solvent":"CDCl3","nucleus":"1H","names":["4-morpholinobenzylamine"],"ocl":{"idCode":"dg}H@JlDiWYWRi]jj@Bh@@","coordinates":"!B?g~w@k_}Mwtw?K]}?g~w@k_}m{uw_K_}m?p"},"jcampURL":"./jcamp/162979.jdx","meta":{"mw":192.26104,"mf":"C11H16N2O","em":192.126263,"unsaturation":5}},{"smiles":"B3(C1(=CN=C(C=C1)N2(CCOCC2)))(OC(C(O3)(C)C)(C)C)","solvent":"DMSO","nucleus":"1H","names":["4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine","4-[5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-morpholin"],"ocl":{"idCode":"fj}Qb@J\\AYqjAJUvUvUfIQVoAjj@BjjjH@@","coordinates":"!B?`@w?S^Bm?pw_[\\B]{w~@K_|M?s~`M\\Bt\\BOcY|fRtRzPIoD]?uw_@"},"jcampURL":"./jcamp/162985.jdx","ranges":[{"from":1.23,"to":1.33,"integration":12,"signals":[{"delta":1.28,"nbAtoms":12,"multiplicity":"s","atoms":[32,33,34,35,36,37,38,39,40,41,42,43],"diaIDs":["ffcQa@KAqrhIeeAdRdRdubRrbRYqwbujjj`@jjb`b`C}HHADj`"]}]},{"from":6.7491375,"to":6.870862499999999,"integration":1,"signals":[{"delta":6.81,"nbAtoms":1,"multiplicity":"d","atoms":[29],"diaIDs":["ffcQa@JBP{pIfu@drkrnrluFZLFMUT@EUUTTHT@_iA@HeT"],"js":[{"coupling":8.69,"multiplicity":"d"}]}]},{"from":7.6669625,"to":7.7930375000000005,"integration":1,"signals":[{"delta":7.73,"nbAtoms":1,"multiplicity":"dd","atoms":[31],"diaIDs":["ffcQa@D\\X{pIfu@dsKN~rlsIZLFMUPPEUUTTHT@_iA@HeT"],"js":[{"coupling":8.53,"multiplicity":"d"},{"coupling":1.9,"multiplicity":"d"}]}]},{"from":8.298225,"to":8.401774999999999,"integration":1,"signals":[{"delta":8.35,"nbAtoms":1,"multiplicity":"d","atoms":[30],"diaIDs":["ffcQa@D\\X{pIfu@dsKN~rlsIZLFMUPPEUUTTHT@_iA@HeT"],"js":[{"coupling":1.42,"multiplicity":"d"}]}]}],"meta":{"mw":290.16962,"mf":"C15H23N2O3B","em":290.180173,"unsaturation":null,"rn":"485799-04-0","mfcd":"MFCD04039874","mpLow":"132","mpHigh":"135"}},{"smiles":"C=2(C=C(C(O)=O)C=CC=2(N1(N=CC=C1)))","solvent":"DMSO","nucleus":"1H","names":["4-(1H-pyrazol-1-yl)benzoic","acid"],"ocl":{"idCode":"dg}D@ITDR[e]exSmh@JeH@@","coordinates":"!B?h@w@d`B?`AH_X`BR@IH_T`BLDvN`MRDHJX"},"jcampURL":"./jcamp/162991.jdx","meta":{"mw":188.18552,"mf":"C10H8N2O2","em":188.058578,"unsaturation":8}},{"smiles":"C=2(C=C(C(Cl)=O)C=CC=2(N1(C=CC=N1)))","solvent":"CDCl3","nucleus":"1H","names":["4-(1H-pyrazol-1-yl)benzoyl","chloride"],"ocl":{"idCode":"dg}H`IU@bDfyWY^D{f@BiR@@","coordinates":"!BRGw~ot`B?`AH_X`BR@IH_T`Bch@pSRBfuHP"},"jcampURL":"./jcamp/162997.jdx","meta":{"mw":206.63158,"mf":"C10H7N2OCl","em":206.02469,"unsaturation":8}},{"smiles":"C=2(C=C(CN)C=CC=2(N1(C=CC=N1)))","solvent":"CDCl3","nucleus":"1H","names":["4-(1H-pyrazol-1-yl)benzylamine"],"ocl":{"idCode":"dk_@@@`|dTRaRrJiVZ`@i@@","coordinates":"!Bl[|`ic]}LDtBMs\\B?g~w_S]}?g|w_S\\B"},"jcampURL":"./jcamp/163003.jdx","meta":{"mw":173.21834,"mf":"C10H11N3","em":173.095297,"unsaturation":7}},{"smiles":"C=2(C=C(CNC)C=CC=2(N1(C=CN=C1)))","solvent":"CDCl3","nucleus":"1H","names":["N-[4-(1H-imidazol-1-yl)benzyl]-N-methylamine","N-[4-(1H-Imidazol-1-yl)-benzyl]-N-methylamin"],"ocl":{"idCode":"dg@@@ptiWe]\\JUZX@Jh@@","coordinates":"!BWydBM{F?r{lw_S\\B?g~w_S]}?g|w_S\\BMwt"},"jcampURL":"./jcamp/163009.jdx","meta":{"mw":187.24522,"mf":"C11H13N3","em":187.110947,"unsaturation":7,"rn":"179873-45-1","mfcd":"MFCD07772795","mpLow":"67","mpHigh":"69"}},{"smiles":"C=2(C=C(C(O)=O)C=CC=2(N1(N=CN=C1)))","solvent":"DMSO","nucleus":"1H","names":["4-(1H-1,2,4-triazol-1-yl)benzoic","acid","4-(1H-1,2,4-triazol-1-yl)benzoic acid","4-(1H-1,2,4-Triazol-1-yl)-benzoesäure"],"ocl":{"idCode":"dgD@IVpQInUvWaNv`@jT`@","coordinates":"!B?h@w@d`B?`AH_X`BR@IH_T`BLDvN`MRDHJX"},"jcampURL":"./jcamp/163016.jdx","meta":{"mw":189.17358,"mf":"C9H7N3O2","em":189.053827,"unsaturation":8,"rn":"162848-16-0","mfcd":"MFCD02682060","mpLow":"318","mpHigh":"320"}},{"smiles":"C=2(C1(=CSC(=N1)C))(C=C(C=CC=2)S(Cl)(=O)=O)","solvent":"CDCl3","nucleus":"1H","names":["3-(2-methyl-1,3-thiazol-4-yl)benzenesulfonyl","chloride"],"ocl":{"idCode":"f`q`c@MHpBH`DNBLbdLRTtrPeV]K@DRtP@@","coordinates":"!BR@JdiKvHRGuH@oy?RGvH_T`B?g|pSTz@uHP`id@q"},"jcampURL":"./jcamp/163022.jdx","ranges":[{"from":2.74,"to":2.84,"integration":3,"signals":[{"delta":2.79,"nbAtoms":3,"multiplicity":"s","atoms":[21,22,23],"diaIDs":["fhi```B^BBYpDFBGQBRr{JwUFZmTu@DRh@C}HHADj`"]}]},{"from":7.45,"to":7.55,"integration":1,"signals":[{"delta":7.5,"nbAtoms":1,"multiplicity":"s","atoms":[20],"diaIDs":["fhi```J^BBYPDFBGQBSKOZwQJZmSU@DRh@C}HHADj`"]}]},{"from":7.59025,"to":7.72975,"integration":1,"signals":[{"delta":7.66,"nbAtoms":1,"multiplicity":"t","atoms":[18],"diaIDs":["fhi```CBdBYHD\\bOAFQQQJQMQILT{tDDiRtP@Ot``DRj@"],"js":[{"coupling":7.9,"multiplicity":"t"}]}]},{"from":7.92,"to":8.02,"integration":1,"signals":[{"delta":7.97,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":8.2,"to":8.3,"integration":1,"signals":[{"delta":8.25,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":8.495650000000001,"to":8.60435,"integration":1,"signals":[{"delta":8.55,"nbAtoms":1,"multiplicity":"t","atoms":[16],"diaIDs":["fhi```N^BBYtDFBGQBSLlzoSIJuAAHuRd@C}HHADj`"],"js":[{"coupling":1.74,"multiplicity":"t"}]}]}],"meta":{"mw":273.76352,"mf":"C10H8NO2ClS2","em":272.968496,"unsaturation":null}},{"smiles":"C=2(C1(=CSC(=N1)C))(C=C(CBr)C=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["4-[3-(bromomethyl)phenyl]-2-methyl-1,3-thiazole"],"ocl":{"idCode":"dg~@PICDLHRVUnuX]N`BIZH@@","coordinates":"!BR@IH_T`B?g}H_Xa}R@K~_sAMShCTaBBfPCD"},"jcampURL":"./jcamp/163028.jdx","meta":{"mw":268.1774,"mf":"C11H10NBrS","em":266.97173,"unsaturation":null}},{"smiles":"C=2(C1(=CSC(=N1)C))(C=C(CO)C=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methanol"],"ocl":{"idCode":"dg~H`Ll@cIEDUDeCeKmLp@U@@@","coordinates":"!B@c]_f\\n{PCDqos]}MpK~_s]}Mww~_s\\BMwt"},"jcampURL":"./jcamp/163034.jdx","meta":{"mw":205.28034,"mf":"C11H11NOS","em":205.056134,"unsaturation":null}},{"smiles":"C=2(C1(=CSC(=N1)C))(C=C(C=CC=2)CNC)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-[3-(2-methyl-1,3-thiazol-4-yl)benzyl]amine"],"ocl":{"idCode":"foAPB@LV@DYHhbhdhUbbmTs@AU@@@","coordinates":"!B@c]_f\\n{PCDqos]}MpK~_s]}Mww~_s\\BMwtw@`"},"jcampURL":"./jcamp/163039.jdx","meta":{"mw":218.32316,"mf":"C12H14N2S","em":218.087768,"unsaturation":null}},{"smiles":"N1(C(=NC=C1)CCl)(C).Cl","solvent":"DMSO","nucleus":"1H","names":["2-(chloromethyl)-1-methyl-1H-imidazole","hydrochloride"],"ocl":{"idCode":"diE@PLHH`XaIYXijZi@@","coordinates":"!BABm`Fni`FIL@?abl?g~~m`"},"jcampURL":"./jcamp/163045.jdx","meta":{"mw":167.03852,"mf":"C5H8N2Cl2","em":166.006452,"unsaturation":2}},{"smiles":"C=1(N2(C(=NC=1C)C=CC=C2))(C(=O)O)","solvent":"DMSO","nucleus":"1H","names":["2-methylimidazo[1,2-a]pyridine-3-carboxylic","acid","2-methylimidazo[1,2-a]pyridine-3-carboxylic acid","2-Methylimidazo[1,2-a]pyridin-3-carbonsäure"],"ocl":{"idCode":"dk]D@BDDrJZJJIEatvijiV@@","coordinates":"!BilA{UF@ZFIOjXNblsg|@?eLXtLuPKTy?"},"jcampURL":"./jcamp/163051.jdx","meta":{"mw":176.17452,"mf":"C9H8N2O2","em":176.058578,"unsaturation":7,"rn":"21801-79-6","mfcd":"MFCD00244615","mpLow":"140","mpHigh":"142"}},{"smiles":"C=1(N2(C(=NC=1C)C=CC=C2))(C=O)","solvent":"CDCl3","nucleus":"1H","names":["2-methylimidazo[1,2-a]pyridine-3-carbaldehyde"],"ocl":{"idCode":"dcmH@LxLbTTTRM\\nmMUJp@@","coordinates":"!BABm`FabSzfChkLy?@OySFMCMTBuN_p"},"jcampURL":"./jcamp/163057.jdx","ranges":[{"from":2.66,"to":2.76,"integration":3,"signals":[{"delta":2.71,"nbAtoms":3,"multiplicity":"s","atoms":[14,15,16],"diaIDs":["dk]H`LYPfTeeeUimNiZiV`A~dHBIU@","dk]H`BE@f\\bfbbbQX]NZZjU`A~dHBIU@","dk]H`Bhpf\\bbbRfQZ^FejjePA~dHBIU@"]}]},{"from":6.9910499999999995,"to":7.12895,"integration":1,"signals":[{"delta":7.06,"nbAtoms":1,"multiplicity":"td","atoms":[18],"diaIDs":["dk]H`BDpfTfUmmiafZZVf`A~dHBIU@"],"js":[{"coupling":1.26,"multiplicity":"d"},{"coupling":6.95,"multiplicity":"t"}]}]},{"from":7.4388749999999995,"to":7.581125,"integration":1,"signals":[{"delta":7.51,"nbAtoms":1,"multiplicity":"ddd","atoms":[19],"diaIDs":["dk]H`Dxpf\\bbbTTjX^ffife`A~dHBIU@"],"js":[{"coupling":6.95,"multiplicity":"d"},{"coupling":8.69,"multiplicity":"d"},{"coupling":1.26,"multiplicity":"d"}]}]},{"from":7.5989375,"to":7.7210625,"integration":1,"signals":[{"delta":7.66,"nbAtoms":1,"multiplicity":"d","atoms":[17],"diaIDs":["dk]H`FxpfTfUmWkafZVjfPA~dHBIU@"],"js":[{"coupling":8.85,"multiplicity":"d"}]}]},{"from":9.4515125,"to":9.5684875,"integration":1,"signals":[{"delta":9.51,"nbAtoms":1,"multiplicity":"d","atoms":[13],"diaIDs":["dk]H`LYPfTeeeUimNiZiV`A~dHBIU@"],"js":[{"coupling":6.79,"multiplicity":"d"}]}]},{"from":9.95,"to":10.05,"integration":1,"signals":[{"delta":10,"nbAtoms":1,"multiplicity":"s","atoms":[12],"diaIDs":["dk]H`LYPfTeeeUimNiZiV`A~dHBIU@"]}]}],"meta":{"mw":160.17552,"mf":"C9H8N2O","em":160.063663,"unsaturation":7}},{"smiles":"C=1(N2(C(=NC=1C)C=CC=C2))(CO)","solvent":"DMSO","nucleus":"1H","names":["(2-methylimidazo[1,2-a]pyridin-3-yl)methanol"],"ocl":{"idCode":"dcmH@LxLbTTTRM\\nuMUJp@@","coordinates":"!BABm`FabSzfChkLy?@OySFMCMTBuN_p"},"jcampURL":"./jcamp/163063.jdx","ranges":[{"from":2.2800000000000002,"to":2.38,"integration":3,"signals":[{"delta":2.33,"nbAtoms":3,"multiplicity":"s","atoms":[16,17,18],"diaIDs":["dk]H`BE@f\\bfbbbQX]NjZjUhb`GzP`HeT","dk]H`BF@f\\bRbbbQX]NjZjU`A~dHBIU@","dk]H`Bhpf\\bbbRfQZ^FejjiPA~dHBIU@"]}]},{"from":4.703875,"to":4.8161249999999995,"integration":2,"signals":[{"delta":4.76,"nbAtoms":2,"multiplicity":"d","atoms":[13,14],"diaIDs":["dk]H`LYPfTeeeUimNiZjV`A~dHBIU@"],"js":[{"coupling":4.9,"multiplicity":"d"}]}]},{"from":5.016975,"to":5.143025,"integration":1,"signals":[{"delta":5.08,"nbAtoms":1,"multiplicity":"t","atoms":[12],"diaIDs":["dk]H`LYPfTeeeUimNiZjV`A~dHBIU@"],"js":[{"coupling":5.21,"multiplicity":"t"}]}]},{"from":6.8116375,"to":6.9483625,"integration":1,"signals":[{"delta":6.88,"nbAtoms":1,"multiplicity":"td","atoms":[20],"diaIDs":["dk]H`BDpfTfUmmiafZZVj`A~dHBIU@"],"js":[{"coupling":6.79,"multiplicity":"t"},{"coupling":1.11,"multiplicity":"d"}]}]},{"from":7.129075,"to":7.270925,"integration":1,"signals":[{"delta":7.2,"nbAtoms":1,"multiplicity":"ddd","atoms":[21],"diaIDs":["dk]H`Dxpf\\bbbTTjX^ffifi`A~dHBIU@"],"js":[{"coupling":8.85,"multiplicity":"d"},{"coupling":1.26,"multiplicity":"d"},{"coupling":6.63,"multiplicity":"d"}]}]},{"from":7.375775,"to":7.504225000000001,"integration":1,"signals":[{"delta":7.44,"nbAtoms":1,"multiplicity":"dt","atoms":[19],"diaIDs":["dk]H`FxpfTfUmWkafZVjjPA~dHBIU@"],"js":[{"coupling":9.16,"multiplicity":"d"},{"coupling":1.11,"multiplicity":"t"}]}]},{"from":8.248537500000001,"to":8.3714625,"integration":1,"signals":[{"delta":8.31,"nbAtoms":1,"multiplicity":"dt","atoms":[15],"diaIDs":["dk]H`BE@f\\bfbbbQX]NjZjUhb`GzP`HeT"],"js":[{"coupling":6.95,"multiplicity":"d"},{"coupling":1.11,"multiplicity":"t"}]}]}],"meta":{"mw":162.1914,"mf":"C9H10N2O","em":162.079313,"unsaturation":6}},{"smiles":"C=1(N2(C(=NC=1C)C=CC=C2))(Br)","solvent":"CDCl3","nucleus":"1H","names":["3-bromo-2-methylimidazo[1,2-a]pyridine"],"ocl":{"idCode":"dmM@`DXLSHhhhdRZUijiV@@","coordinates":"!BXAhXd~i`zJsN_pC~TqcPsU@mSg|"},"jcampURL":"./jcamp/163069.jdx","ranges":[{"from":2.41,"to":2.51,"integration":3,"signals":[{"delta":2.46,"nbAtoms":3,"multiplicity":"s","atoms":[12,13,14],"diaIDs":["dcm@PLxIelQIYYukeviZiZ@GzP`HeT","dcm@PBhIg\\QIfUmZ^Fejje@GzP`HeT"]}]},{"from":6.82,"to":6.92,"integration":1,"signals":[{"delta":6.87,"nbAtoms":1,"multiplicity":"m","atoms":[16],"diaIDs":["dcm@PBTId\\QIe[gkiVZZej@GzP`HeT"]}]},{"from":7.1192625000000005,"to":7.2607375,"integration":1,"signals":[{"delta":7.19,"nbAtoms":1,"multiplicity":"ddd","atoms":[17],"diaIDs":["dcm@PDdIglSHhheEBrcMMTmL@Ota@QJh"],"js":[{"coupling":1.11,"multiplicity":"d"},{"coupling":8.69,"multiplicity":"d"},{"coupling":6.79,"multiplicity":"d"}]}]},{"from":7.4487499999999995,"to":7.57125,"integration":1,"signals":[{"delta":7.51,"nbAtoms":1,"multiplicity":"d","atoms":[15],"diaIDs":["dcm@PFxIg\\QIe[UkafZVji@GzP`HeT"],"js":[{"coupling":9,"multiplicity":"d"}]}]},{"from":7.9713125,"to":8.088687499999999,"integration":1,"signals":[{"delta":8.03,"nbAtoms":1,"multiplicity":"d","atoms":[11],"diaIDs":["dcm@PLxIelQIYYukeviZiZ@GzP`HeT"],"js":[{"coupling":6.95,"multiplicity":"d"}]}]}],"meta":{"mw":211.06158,"mf":"C8H7N2Br","em":209.979259,"unsaturation":6}},{"smiles":"C=1(N2(C(=NC=1C)C=CC=C2))(CNC)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]amine"],"ocl":{"idCode":"dk_@@@sTifUraUjZYj`@","coordinates":"!Bza}??n^StLweGuLXsg}N_q}eTBu{UA}e"},"jcampURL":"./jcamp/163075.jdx","ranges":[{"from":3.96,"to":4.06,"integration":2,"signals":[{"delta":4.01,"nbAtoms":2,"multiplicity":"s","atoms":[19,20],"diaIDs":["dg@`Bhpf\\bbbRfQSSptmUUR`C}HPDRj@","dg@`FxpfTfUmWZxYfejji@GzP`HeT"]}]},{"from":6.6822375,"to":6.8177625,"integration":1,"signals":[{"delta":6.75,"nbAtoms":1,"multiplicity":"td","atoms":[18],"diaIDs":["dg@`HjPf\\bbtTTROR]uTuTk@C}HPDRj@"],"js":[{"coupling":0.63,"multiplicity":"d"},{"coupling":6.79,"multiplicity":"t"}]}]},{"from":7.0494625,"to":7.1905375000000005,"integration":1,"signals":[{"delta":7.12,"nbAtoms":1,"multiplicity":"ddd","atoms":[21],"diaIDs":["dg@`BDpfTfUmmzXYffejj@GzP`HeT"],"js":[{"coupling":8.53,"multiplicity":"d"},{"coupling":6.79,"multiplicity":"d"},{"coupling":1.11,"multiplicity":"d"}]}]},{"from":7.41875,"to":7.541250000000001,"integration":1,"signals":[{"delta":7.48,"nbAtoms":1,"multiplicity":"d","atoms":[13],"diaIDs":["dg@`LYPfTeeeUZ[SjVjej@GzP`HeT"],"js":[{"coupling":9,"multiplicity":"d"}]}]},{"from":8.1215125,"to":8.2384875,"integration":1,"signals":[{"delta":8.18,"nbAtoms":1,"multiplicity":"d","atoms":[17],"diaIDs":["dg@`DjPf\\bbTtTROR]uTuTkQE@Ota@QJh"],"js":[{"coupling":6.79,"multiplicity":"d"}]}]}],"meta":{"mw":175.23422,"mf":"C10H13N3","em":175.110947,"unsaturation":6}},{"smiles":"Cl.C=1(N2(C(=NC=1C)C=CC=C2))(C(=O)Cl)","solvent":"DMSO","nucleus":"1H","names":["2-methylimidazo[1,2-a]pyridine-3-carbonyl","chloride","hydrochloride"],"ocl":{"idCode":"dg]HPBE@bKbLbfbbbQCCisSURl@@","coordinates":"!BABnYwv@ZFIOjXNblsg|@?eLXtLuPKTy?ieT"},"jcampURL":"./jcamp/163081.jdx","meta":{"mw":231.08152,"mf":"C9H8N2OCl2","em":230.001367,"unsaturation":6}},{"smiles":"C=2(N1(C=CC=C1))(C=C(N=C=O)C=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["1-(3-isocyanatophenyl)-1H-pyrrole","1-(3-Isocyanatophenyl)-1H-pyrrol"],"ocl":{"idCode":"dg}H@DDDeYV{^d{V@HiR@@","coordinates":"!BRGuH@da}R@K~_ta}bGuH@oy?Sh@pSRBfuHP"},"jcampURL":"./jcamp/163087.jdx","ranges":[{"from":6.314475,"to":6.425525,"integration":2,"signals":[{"delta":6.37,"nbAtoms":2,"multiplicity":"t","atoms":[20,21],"diaIDs":["foAQB@BZ\\BYRYWe[rTTZZX@aX@A~dD@bUP","foAQB@DZ\\BYrJJIPiSZcEFij@HU@@_iA@HeT"],"js":[{"coupling":2.21,"multiplicity":"t"}]}]},{"from":7.024475,"to":7.18,"integration":3,"signals":[{"delta":7.08,"nbAtoms":2,"multiplicity":"t","atoms":[18,19],"diaIDs":["foAQB@DZ\\BYrJJIPiSZcEFij@HU@@_iA@HeT","foAQB@BZ\\BYRYWe[rTTZZX@aX@A~dD@bUP"],"js":[{"coupling":2.21,"multiplicity":"t"}]},{"delta":7.13,"nbAtoms":1,"multiplicity":"s","atoms":[14],"diaIDs":["foAQB@BF\\BYrJJIQYHideZ``hVT`@_iA@HeT"]}]},{"from":7.30025,"to":7.43975,"integration":1,"signals":[{"delta":7.37,"nbAtoms":1,"multiplicity":"t","atoms":[16],"diaIDs":["foAQB@BJdBYRYe]yVBlzBAFiR@A~dD@bUP"],"js":[{"coupling":7.9,"multiplicity":"t"}]}]}],"meta":{"mw":184.19752,"mf":"C11H8N2O","em":184.063663,"unsaturation":9,"rn":"857283-59-1","mfcd":"MFCD07772799","mpLow":"45","mpHigh":"47"}},{"smiles":"N1(C=NC=C1(C(=O)O))(C)","solvent":"DMSO","nucleus":"1H","names":["1-methyl-1H-imidazole-5-carboxylic","acid","1-methyl-1H-imidazole-5-carboxylic acid","1-Methyl-1H-imidazol-5-carbonsäure"],"ocl":{"idCode":"dieD@BDDR[fVEjZd@@","coordinates":"!BilA{UF@ZFIOjXAbl?g|@?`"},"jcampURL":"./jcamp/163093.jdx","meta":{"mw":126.11464,"mf":"C5H6N2O2","em":126.042928,"unsaturation":4,"rn":"41806-40-0","mfcd":"MFCD00955677","mpLow":"247","mpHigh":"248"}},{"smiles":"N1(C(C=O)=CN=C1)(C)","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-1H-imidazole-5-carbaldehyde","1-Methyl-1H-imidazol-5-carboxaldehyd"],"ocl":{"idCode":"daEH@LxDefZyijP@","coordinates":"!BABm`FabSzf@XkOy?@Ox"},"jcampURL":"./jcamp/163099.jdx","meta":{"mw":110.11564,"mf":"C5H6N2O","em":110.048013,"unsaturation":4,"rn":"39021-62-0","mfcd":"MFCD00030439","mpLow":"53","mpHigh":"54"}},{"smiles":"C1=2(OC(=O)C=C(C1=CC=C(C=2)N)COC)","solvent":"DMSO","nucleus":"1H","names":["7-amino-4-(methoxymethyl)-2H-chromen-2-one"],"ocl":{"idCode":"foAa`@K@QiIeYUUhqQfiBBJ`@@","coordinates":"!Bb@IH__x@R@IH_Ox@bGv~`H`Br@Jw@la}bGtw_P"},"jcampURL":"./jcamp/163105.jdx","meta":{"mw":205.21234,"mf":"C11H11NO3","em":205.073894,"unsaturation":7}},{"smiles":"C=12(C=C(N)C=CC=1OCO2)","solvent":"CDCl3","nucleus":"1H","names":["1,3-benzodioxol-5-amine"],"ocl":{"idCode":"devD@IBdie]rnF``J@@","coordinates":"!B_w{~DpDS?Uk}I_wE?\\U}VguZ"},"jcampURL":"./jcamp/163111.jdx","meta":{"mw":137.13758,"mf":"C7H7NO2","em":137.047679,"unsaturation":5}},{"smiles":"C1=2(C(NC(C1=O)=O)=CC=C(C=2)Br)","solvent":"DMSO","nucleus":"1H","names":["5-bromoindoline-2,3-dione"],"ocl":{"idCode":"dcnD`EGPqDfUn^neX@aiH@@","coordinates":"!B_RW}VoxS_RW}IW?~?aM}VoxS_RU}IP"},"jcampURL":"./jcamp/163118.jdx","meta":{"mw":226.02876,"mf":"C8H4NO2Br","em":224.94254,"unsaturation":7}},{"smiles":"N#CCC1(=NC=CC=C1)","solvent":"CDCl3","nucleus":"1H","names":["2-(2-pyridyl)acetonitrile"],"ocl":{"idCode":"die@@@IIVUx^`@@@","coordinates":"!BRGwH?T`BbGw~@B`Bb@K~P@"},"jcampURL":"./jcamp/163124.jdx","meta":{"mw":118.13864,"mf":"C7H6N2","em":118.053098,"unsaturation":6}},{"smiles":"C(#CCCCCCC)C(=O)OC","solvent":"CDCl3","nucleus":"1H","names":["methyl","non-2-ynoate"],"ocl":{"idCode":"dctD@@QIeuUZnjh@@","coordinates":"!B?`@H?K_|rOtw?[_|M?vw?C_}]?rw?P"},"jcampURL":"./jcamp/163130.jdx","meta":{"mw":168.23504,"mf":"C10H16O2","em":168.11503,"unsaturation":3}},{"smiles":"N#CC1(=CC=C(C=C1)C(C)C)","solvent":"CDCl3","nucleus":"1H","names":["4-isopropylbenzonitrile","4-Isopropylbenzonitril"],"ocl":{"idCode":"dmv@@@RVUv[n@Bh@@","coordinates":"!BrOth_X`B?g|h_Xc}?g~H?Tc|?m|"},"jcampURL":"./jcamp/163136.jdx","meta":{"mw":145.20434,"mf":"C10H11N","em":145.089149,"unsaturation":6,"rn":"13816-33-6","mfcd":"MFCD00052966","bpLow":"90","bpPressure":5,"ndLow":1.518}},{"smiles":"C=12(C=C(O)C=CC=1OCO2)","solvent":"CDCl3","nucleus":"1H","names":["3,4-(Methylenedioxy)phenol"],"ocl":{"idCode":"detL@@jTie]rnF``J@@","coordinates":"!B_?{~d?zS?Yi}I_wE?RW}VouZ"},"jcampURL":"./jcamp/163142.jdx","meta":{"mw":138.12164,"mf":"C7H6O3","em":138.031695,"unsaturation":5}},{"smiles":"C(C1(=CC=C(C=C1)N))(C)(C)C","solvent":"CDCl3","nucleus":"1H","names":["4-(tert-butyl)aniline"],"ocl":{"idCode":"dmv@@@RYWZih@Jh@@","coordinates":"!BaBw~u|QRqFvDKXRRqJuTCVbZmg|"},"jcampURL":"./jcamp/163149.jdx","meta":{"mw":149.2361,"mf":"C10H15N","em":149.120449,"unsaturation":4}},{"smiles":"C1(=C(C=C(C=C1OC)C=O)I)(O)","solvent":"CDCl3","nucleus":"1H","names":["4-hydroxy-3-iodo-5-methoxybenzaldehyde","5-Iodvanillin","4-Hydroxy-5-jod-3-methoxybenzaldehyd"],"ocl":{"idCode":"dcLL`B{PkDfYy]a``bd@@","coordinates":"!B`S?W_Tc}MpK~_?x?mwwH_\\a}M?qH@`"},"jcampURL":"./jcamp/163155.jdx","meta":{"mw":278.04058,"mf":"C8H7O3I","em":277.943993,"unsaturation":5,"rn":"5438-36-8","mfcd":"MFCD00006941","mpLow":"180","mpHigh":"184"}},{"smiles":"[N+](C=1(C(C=O)=CC=CC=1))([O-])=O","solvent":"CDCl3","nucleus":"1H","names":["2-nitrobenzaldehyde","2-Nitrobenzaldehyd"],"ocl":{"idCode":"dmvLAHAEbTyInYTYZ@`P@@","coordinates":"!BrGtAOt`B_`CH_TcBUxIH@lb}Mwt"},"jcampURL":"./jcamp/163161.jdx","meta":{"mw":151.1207,"mf":"C7H5NO3","em":151.026944,"unsaturation":6,"rn":"552-89-6","mfcd":"MFCD00007132","mpLow":"41","mpHigh":"44","bpLow":"153\r\n110","bpPressure":23}},{"smiles":"N1(=C(NC2(=C1C=CC=C2))C)","solvent":"DMSO","nucleus":"1H","names":["2-methyl-1H-benzo[d]imidazole"],"ocl":{"idCode":"deu@@@kIEEDceCLaPD@@","coordinates":"!B@O{~D?xS@ek|IWwE@bW|I_qZ"},"jcampURL":"./jcamp/163167.jdx","meta":{"mw":132.16552,"mf":"C8H8N2","em":132.068748,"unsaturation":6}},{"smiles":"[N+](C=1(C(=CC(=CC=1)F)C))([O-])=O","solvent":"CDCl3","nucleus":"1H","names":["4-fluoro-2-methyl-1-nitrobenzene"],"ocl":{"idCode":"dmvDaAePdAe^RYV~ih@JX@@","coordinates":"!BmpKW__x@mpKW@ox@MwwW_Oz@mwt"},"jcampURL":"./jcamp/163173.jdx","meta":{"mw":155.12764,"mf":"C7H6NO2F","em":155.038257,"unsaturation":5}},{"smiles":"C=1([N+]([O-])=O)(OC(C(=O)OC)=CC=1)","solvent":"CDCl3","nucleus":"1H","names":["methyl","5-nitro-2-furoate"],"ocl":{"idCode":"dcNJAHABeXeNR[e^vyjZfd@@","coordinates":"!B?fs|vkuZ?RW~[GuZ_?y}I_xS_Ui}IP"},"jcampURL":"./jcamp/163179.jdx","meta":{"mw":171.1077,"mf":"C6H5NO5","em":171.016774,"unsaturation":5}},{"smiles":"C1(=C(C=C(NC(=O)C)C=C1)O)(C(=O)CCC)","solvent":"CDCl3","nucleus":"1H","names":["N1-(4-butyryl-3-hydroxyphenyl)acetamide","N1-(4-Butyryl-3-hydroxyphenyl)-acetamid"],"ocl":{"idCode":"f`aa`@C@x{HhheDlTiKSPTDTp@@","coordinates":"!B`S~H_]]}?g}H@c\\BmwuH_Ra}uwth@ha}b@JA@La}"},"jcampURL":"./jcamp/163186.jdx","meta":{"mw":221.2551,"mf":"C12H15NO3","em":221.105194,"unsaturation":6,"rn":"28583-62-2","mfcd":"MFCD00276573","mpLow":"85","mpHigh":"87"}},{"smiles":"C1(C(CC2(=C1C=CC=C2))N)","solvent":"CDCl3","nucleus":"1H","names":["indan-2-amine"],"ocl":{"idCode":"dev@@@RYUTjFZj@@@@","coordinates":"!BXNhXd~j`FJp@?lBYU@QTaDBY"},"jcampURL":"./jcamp/163192.jdx","meta":{"mw":133.19334,"mf":"C9H11N","em":133.089149,"unsaturation":5}},{"smiles":"S(C1(=CC(N)=CC=C1))(=O)(=O)N","solvent":"DMSO","nucleus":"1H","names":["3-aminobenzene-1-sulfonamide","3-Aminobenzol-1-sulfonamid"],"ocl":{"idCode":"dmuD`LfD@HrRRqIPUV`B@@@","coordinates":"!BYBR[IHc}m?vw@oy?m?vw_[\\B?g|"},"jcampURL":"./jcamp/163198.jdx","meta":{"mw":172.20752,"mf":"C6H8N2O2S","em":172.030648,"unsaturation":null,"rn":"98-18-0","mfcd":"MFCD00035781","mpLow":"139","mpHigh":"140"}},{"smiles":"N2(C=C(C(O)=O)N=C2(C1(=CC=CC=C1)))","solvent":"TFA","nucleus":"1H","names":["2-phenyl-1H-imidazole-4-carboxylic","acid","1.5","hydrate"],"ocl":{"idCode":"dg}D@BxDR[e^U[cmjV`@`@@","coordinates":"!BST}?lRqg@O{eG~h_FEM`YXQTYm}`Y^Ceim|"},"jcampURL":"./jcamp/163204.jdx","meta":{"mw":188.18552,"mf":"C10H8N2O2","em":188.058578,"unsaturation":8}},{"smiles":"O3(N=C(N=C3(C=2(SC(C(F)(F)F)=C(C1(=CC=CC=C1))C=2)))C=4(C=CC=C(C(F)(F)F)C=4))","solvent":"CDCl3","nucleus":"1H","names":["5-[4-phenyl-5-(trifluoromethyl)-2-thienyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole"],"ocl":{"idCode":"eghTHN@AKN@@aRPtdCICZPNdKiCIEEELiDeFdhlmCHQQXydtMMTmMUPP@@UT`@@@","coordinates":"!BYyLXTq|ZFa}eGv@ZYyOeXJqgIlBDJrLhYzq??hANsT}SFJqgkF^?l]Hps\\}SFILXtmB?L\\wOTqbJ[p"},"jcampURL":"./jcamp/163210.jdx","meta":{"mw":440.3664,"mf":"C20H10N2OF6S","em":440.041801,"unsaturation":null}},{"smiles":"S1(N=C(N=C1Cl)CCl)","solvent":"CDCl3","nucleus":"1H","names":["5-chloro-3-(chloromethyl)-1,2,4-thiadiazole","5-Chlor-3-(chlormethyl)-1,2,4-thiadiazol"],"ocl":{"idCode":"daE@pLHHa@chaIetjijd@@","coordinates":"!BGqigd~U`Yzq??eLXosD"},"jcampURL":"./jcamp/163216.jdx","meta":{"mw":169.03488,"mf":"C3H2N2Cl2S","em":167.931572,"unsaturation":null,"rn":"74461-64-6","mfcd":"MFCD00096470","bpLow":"55","bpPressure":1}},{"smiles":"C2(N1(CCNCC1))(=NC(=CC=C2)C(F)(F)F)","solvent":"CDCl3","nucleus":"1H","names":["1-[6-(trifluoromethyl)pyridin-2-yl]piperazine","1-[6-(Trifluormethyl)-pyridin-2-yl]-piperazin"],"ocl":{"idCode":"f`qpC@JR|BPQHXdLbdLRTtrPeN}U@DUTP@@","coordinates":"!BmpJH@oy?mpJw__x@MpJw@c]}?`C~_{\\Bmwtw_[\\B"},"jcampURL":"./jcamp/163222.jdx","meta":{"mw":231.22028,"mf":"C10H12N3F3","em":231.098331,"unsaturation":5,"rn":"127561-18-6","mfcd":"MFCD00114706","bpLow":"102","bpPressure":0.5}},{"smiles":"C=1(CCl)(ON=C(C(OCC)=O)C=1)","solvent":"CDCl3","nucleus":"1H","names":["ethyl","5-(chloromethyl)-3-isoxazolecarboxylate","ethyl 5-(chloromethyl)-3-isoxazolecarboxylate","5-(Chlormethyl)-3-isoxazolcarbonsäureethylester"],"ocl":{"idCode":"dcNL`JpYBHRVW[ZZijZd@@","coordinates":"!B_Ui}IWuZ?iO}IW?~?\\W~dwuZ?\\U}V`"},"jcampURL":"./jcamp/163228.jdx","meta":{"mw":189.59752,"mf":"C7H8NO3Cl","em":189.019271,"unsaturation":4,"rn":"3209-40-3","mfcd":"MFCD08445409"}},{"smiles":"S1(C=C(N=C1C)C(=O)OCC)","solvent":"CDCl3","nucleus":"1H","names":["ethyl","2-methyl-1,3-thiazole-4-carboxylate"],"ocl":{"idCode":"dmvD`LxPBLdTQTrrjYfj@@","coordinates":"!BzBsgKNV`XNWjhELXteA?LULX_sD"},"jcampURL":"./jcamp/163234.jdx","meta":{"mw":171.21946,"mf":"C7H9NO2S","em":171.035399,"unsaturation":null}},{"smiles":"N1(=C(Cl)N=C(C(=O)OCC)C=C1(C))","solvent":"CDCl3","nucleus":"1H","names":["ethyl","2-chloro-6-methylpyrimidine-4-carboxylate"],"ocl":{"idCode":"dkmD`DrUBHrJIJIRjn`BIj@@","coordinates":"!BR@IH__x@b@IH@ha}?`@A`Oz?R@IH_T`B"},"jcampURL":"./jcamp/163240.jdx","meta":{"mw":200.62446,"mf":"C8H9N2O2Cl","em":200.035255,"unsaturation":5}},{"smiles":"C(C1(=CC(C)=C(C=C1)C))(=O)Cl","solvent":"CDCl3","nucleus":"1H","names":["3,4-dimethylbenzene-1-carbonyl","chloride"],"ocl":{"idCode":"dmtH`DBHR[e[xY`@h@@","coordinates":"!BROs~@Hc}bGs~oxc}bOw~_tc|ROt"},"jcampURL":"./jcamp/163246.jdx","meta":{"mw":168.62246,"mf":"C9H9OCl","em":168.034192,"unsaturation":5}},{"smiles":"S(C=1(C(Br)=CC=CC=1))(=O)(=O)Cl","solvent":"CDCl3","nucleus":"1H","names":["2-bromobenzene-1-sulfonyl","chloride"],"ocl":{"idCode":"dmtDpAdLP`chaIfVee``e@@@","coordinates":"!BbOs~@Hc}mpJH@hc|M?tdYAmdROt"},"jcampURL":"./jcamp/163252.jdx","meta":{"mw":255.51876,"mf":"C6H4O2BrClS","em":253.880388,"unsaturation":null}},{"smiles":"C(C1(=C(C)C=CC=C1))(=O)OC","solvent":"CDCl3","nucleus":"1H","names":["Methyl","2-methylbenzoate"],"ocl":{"idCode":"dmtD@@QIenVUZ`H@@@","coordinates":"!BpW}WOR`}UtK~wrbBJKuWoZb}jHH"},"jcampURL":"./jcamp/163258.jdx","meta":{"mw":150.1764,"mf":"C9H10O2","em":150.06808,"unsaturation":5}},{"smiles":"N1(C(CC=2(C1=CC=CC=2))=O)","solvent":"DMSO","nucleus":"1H","names":["2-Indolinone"],"ocl":{"idCode":"devH@DAIeURhYZh@@@@","coordinates":"!B?Ek|I_yl@eh@?ope?EhBV`He"},"jcampURL":"./jcamp/163265.jdx","meta":{"mw":133.14958,"mf":"C8H7NO","em":133.052764,"unsaturation":6}},{"smiles":"C12(=C(C(CCC1(C)C)(C)C)C=CC(=C2)CBr)","solvent":"CDCl3","nucleus":"1H","names":["6-(bromomethyl)-1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthalene"],"ocl":{"idCode":"f`q@B@@XbRrmmMLxju@AUUQ@@@","coordinates":"!BbOrH?X`B?g~H_Xc}?g~H@hc}bGtw?H`BbOpH_[_}"},"jcampURL":"./jcamp/163272.jdx","meta":{"mw":281.23574,"mf":"C15H21Br","em":280.082661,"unsaturation":5}},{"smiles":"B(C1(=CC=C(C=C1)Br))(O)O","solvent":"DMSO","nucleus":"1H","names":["4-bromophenylboronic","acid"],"ocl":{"idCode":"deTDPAdLSjAIe]jZ@Bh@@","coordinates":"!BCzKWhzF@CvHOhfD@cvIa@I^c"},"jcampURL":"./jcamp/163278.jdx","meta":{"mw":200.82664,"mf":"C6H6O2BBr","em":199.964421,"unsaturation":null}},{"smiles":"S(NC1(=CC(N)=CC=C1C))(=O)(=O)C","solvent":"DMSO","nucleus":"1H","names":["N-(5-amino-2-methylphenyl)methanesulfonamide"],"ocl":{"idCode":"dkmD`LND@HrRPzJIY]VhBB@@","coordinates":"!Bf~mdz{_|bOrw?_y?m?rw_Xa}m?vw@k_|"},"jcampURL":"./jcamp/163284.jdx","meta":{"mw":200.26128,"mf":"C8H12N2O2S","em":200.061948,"unsaturation":null}},{"smiles":"C=12(C(CN)=CC=CC=1OCCO2).Cl","solvent":"DMSO","nucleus":"1H","names":["2,3-dihydro-1,4-benzodioxin-5-ylmethylamine","hydrochloride","2,3-Dihydro-1,4-benzodioxin-5-ylmethylamine hydrochloride","2,3-Dihydro-1,4-benzodioxin-5-ylmethylamin"],"ocl":{"idCode":"dknD`Cc`bLBbbTTN[iv`hHh@@","coordinates":"!B@lZw_Ta}?g|w@oy?b@Lw?S]}?`Bw?C\\B"},"jcampURL":"./jcamp/163290.jdx","meta":{"mw":201.65228,"mf":"C9H12NO2Cl","em":201.055656,"unsaturation":4,"rn":"870851-59-5","mfcd":"MFCD04115371","mpLow":"240","mpHigh":"249"}},{"smiles":"C(C1(=CC=CN=C1))(=O)OC2(=C(C(=C(C(=C2F)F)F)F)F)","solvent":"CDCl3","nucleus":"1H","names":["pentafluorophenyl","nicotinate","pentafluorophenyl nicotinate","Nicotinsäurepentafluorphenylester"],"ocl":{"idCode":"fbu`b`HzlBPIHLdARBiAIf[ovyWddy`bHjX@@@@","coordinates":"!BRGw~oxbBMwuH_Wz@rGw~ot`BRHIH_TbB_hAH?_y?R@IH_Ta}R@H"},"jcampURL":"./jcamp/163296.jdx","meta":{"mw":289.15876,"mf":"C12H4NO2F5","em":289.016219,"unsaturation":9,"rn":"848347-44-4","mfcd":"MFCD09064938","mpLow":"65.5","mpHigh":"67"}},{"smiles":"C(=O)(C1(=CC=NC=C1))OC2(=C(C(=C(C(=C2F)F)F)F)F)","solvent":"CDCl3","nucleus":"1H","names":["pentafluorophenyl","isonicotinate"],"ocl":{"idCode":"fbu`b`LzlBPIHLdARBiAIf[ovyWddy`bHjX@@@@","coordinates":"!B`W~w_X`CM?s~_p`B@W}w?Xc}R@LA_pc]ZMr~_~]}BNv~o}y?bKt"},"jcampURL":"./jcamp/163302.jdx","meta":{"mw":289.15876,"mf":"C12H4NO2F5","em":289.016219,"unsaturation":9}},{"smiles":"S1(C=C(N=C1C)CN)","solvent":"CDCl3","nucleus":"1H","names":["(2-methyl-1,3-thiazol-4-yl)methylamine","(2-Methyl-1,3-thiazol-4-yl)-methylamin"],"ocl":{"idCode":"daE@`Lx@cIEDUeTsT@@","coordinates":"!BzBqgKNV`hNTZhILX_{D"},"jcampURL":"./jcamp/163308.jdx","meta":{"mw":128.19852,"mf":"C5H8N2S","em":128.040818,"unsaturation":null,"rn":"103694-26-4","mfcd":"MFCD06212804"}},{"smiles":"C1(=CC=C2(SC(=NC2(=C1))CBr))","solvent":"CDCl3","nucleus":"1H","names":["2-(bromomethyl)-1,3-benzothiazole","2-(Brommethyl)-1,3-benzothiazol"],"ocl":{"idCode":"dmN@PBCDpHRVUUiiVih@@@@","coordinates":"!B@k\\@?bqgKAb`FjCebOvH@hc|bOt"},"jcampURL":"./jcamp/163314.jdx","meta":{"mw":228.11264,"mf":"C8H6NBrS","em":226.94043,"unsaturation":null,"rn":"106086-78-6","mfcd":"MFCD00461195","mpLow":"47"}},{"smiles":"C(CBr)(C=1(C=CC2(=C(C=1)C=CO2)))=O","solvent":"CDCl3","nucleus":"1H","names":["1-(1-benzofuran-5-yl)-2-bromo-1-ethanone","1-(1-Benzofuran-5-yl)-2-brom-1-ethanon"],"ocl":{"idCode":"dk\\D`LtLQI[e[QgSi`@iH@@","coordinates":"!BlDNH`ox@RKuH`oy?rCvHOWy?xNi`i\\rg"},"jcampURL":"./jcamp/163320.jdx","meta":{"mw":239.06758,"mf":"C10H7O2Br","em":237.962941,"unsaturation":7,"rn":"844891-02-7","mfcd":"MFCD06658969","mpLow":"77","mpHigh":"79"}},{"smiles":"O1(C(C)=CC(=N1)C#N)","solvent":"CDCl3","nucleus":"1H","names":["5-methyl-3-isoxazolecarbonitrile","5-Methyl-3-isoxazolcarbonitril"],"ocl":{"idCode":"daEH@HxLdRbNERup@@","coordinates":"!BrHsWcAT@Z`B?EVQdyP`"},"jcampURL":"./jcamp/163326.jdx","meta":{"mw":108.09976,"mf":"C5H4N2O","em":108.032363,"unsaturation":5,"rn":"57351-99-2","mfcd":"MFCD09064940"}},{"smiles":"C(C1(=CC2(=NC=CN=C2(C=C1))))(=O)O","solvent":"DMSO","nucleus":"1H","names":["6-quinoxalinecarboxylic","acid","6-quinoxalinecarboxylic acid","6-Chinoxalincarbonsäure"],"ocl":{"idCode":"dk]D@AtDR[e[Witv`@@@@@","coordinates":"!B@[~wOTc}R@HAot`Cb@MH@oz?RGuH?_y?"},"jcampURL":"./jcamp/163332.jdx","meta":{"mw":174.15864,"mf":"C9H6N2O2","em":174.042928,"unsaturation":8,"rn":"6925-00-4","mfcd":"MFCD01365834","mpLow":"250"}},{"smiles":"S1(C(C(=O)CBr)=CC=C1)","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-1-(2-thienyl)-1-ethanone","2-Brom-1-(2-thienyl)-ethan-1-on"],"ocl":{"idCode":"didHPLCDhHRVy^Fffd@@","coordinates":"!BXAhDJyg_XAhXd~i`FJp@?`"},"jcampURL":"./jcamp/163338.jdx","meta":{"mw":205.0747,"mf":"C6H5OBrS","em":203.924446,"unsaturation":null,"rn":"10531-41-6","mfcd":"MFCD02677721","mpLow":"109","mpHigh":"111"}},{"smiles":"C=12(C=C(C(=O)CBr)C=CC=1OCCCO2)","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethan-1-one"],"ocl":{"idCode":"foAAb@LRLCDRVyVuQJlzf@Hjb@@","coordinates":"!BbGvH@ox@bOuH?Oz?bOuH?Sct?k}@NS`KDl?@q`"},"jcampURL":"./jcamp/163344.jdx","meta":{"mw":271.10934,"mf":"C11H11O3Br","em":269.989156,"unsaturation":6}},{"smiles":"C(=NC1(=CC=2(OCCCOC=2(C=C1))))=O","solvent":"CDCl3","nucleus":"1H","names":["3,4-dihydro-2H-1,5-benzodioxepin-7-yl","isocyanate"],"ocl":{"idCode":"dg~L@D@]RUe[UzSmX@bjH@@","coordinates":"!BbKvH@ha}bGq~_xc}bKvx]Gy?PEgXl~JOpHX"},"jcampURL":"./jcamp/163350.jdx","meta":{"mw":191.18546,"mf":"C10H9NO3","em":191.058244,"unsaturation":7}},{"smiles":"C=1(N(N=C(C(F)(F)F)C=1)C)([Sn](CCCC)(CCCC)CCCC)","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-5-(tributylstannyl)-3-(trifluoromethyl)-1H-pyrazole"],"ocl":{"idCode":"fn}P@`JJ@fEdJrCYCIIEDdhddTdiEFjijjjjjd@@","coordinates":"!BtIi[mIeohZ@xxykPszWOiY`|NNs~gvC~V{PY[qv`{KcOi\\~efKq|i@@^~\\@"},"jcampURL":"./jcamp/163356.jdx","meta":{"mw":439.15114,"mf":"C17H31N2F3Sn","em":440.146132,"unsaturation":null}},{"smiles":"O1(C=2(C=CC(=CC=2(C=C1(C(=O)O)))Br))","solvent":"DMSO","nucleus":"1H","names":["5-bromo-1-benzofuran-2-carboxylic","acid","5-bromo-1-benzofuran-2-carboxylic acid","5-Brombenzo[b]furan-2-carbonsäure"],"ocl":{"idCode":"dk\\L`AtpqDfUmviaf@BfX`@","coordinates":"!BJwl?iaj_Jwlkn~h__?ygd~V_G~VYOwmT"},"jcampURL":"./jcamp/163362.jdx","meta":{"mw":241.0397,"mf":"C9H5O3Br","em":239.942206,"unsaturation":7,"rn":"10242-11-2","mfcd":"MFCD00093973","mpLow":"257","mpHigh":"260"}},{"smiles":"C1(=NC=CS1)(C=2(C=C(C(=O)Cl)C=CC=2))","solvent":"CDCl3","nucleus":"1H","names":["3-(1,3-thiazol-2-yl)benzoyl","chloride"],"ocl":{"idCode":"dg~HPMPHaPaInUnwiNy`BIhP@","coordinates":"!BMpJw__z@mpIH@ox@?`@w?H`BtXAOS]|frxP"},"jcampURL":"./jcamp/163368.jdx","meta":{"mw":223.68264,"mf":"C10H6NOClS","em":222.985861,"unsaturation":null}},{"smiles":"C2(=CC(=NC(N1(CCCC1))=C2)C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["6-pyrrolidin-1-ylpyridine-2-carboxylic","acid","6-pyrrolidin-1-ylpyridine-2-carboxylic acid","6-Pyrrolidin-1-ylpyridin-2-carbonsäure"],"ocl":{"idCode":"dg}D@BDDR[e[mzSmh@bjH@@","coordinates":"!BR@IH__z@mpIH@ox@?hCW?D`BStwQPLnDWrX"},"jcampURL":"./jcamp/163374.jdx","meta":{"mw":192.21728,"mf":"C10H12N2O2","em":192.089878,"unsaturation":6,"rn":"450368-20-4","mfcd":"MFCD09064946","mpLow":"134.5","mpHigh":"136"}},{"smiles":"C1(=CC=C(C=C1)C(=O)O)(C=2(C=CC=NC=2))","solvent":"DMSO","nucleus":"1H","names":["4-pyrid-3-ylbenzoic","acid"],"ocl":{"idCode":"foA``@C@PdwJ{J|EYsP@P@@@@","coordinates":"!B?h@w@d`B_`BH_Xc|bOqH_\\`BbGw~`Hc|bOs~@@"},"jcampURL":"./jcamp/163380.jdx","meta":{"mw":199.20846,"mf":"C12H9NO2","em":199.063329,"unsaturation":9}},{"smiles":"N1(N=C(C=C1)CN)(C)","solvent":"CDCl3","nucleus":"1H","names":["(1-methyl-1H-pyrazol-3-yl)methylamine"],"ocl":{"idCode":"daG@@@cldTTnUMUH@@","coordinates":"!BFMMjXI`l?g}@@YLXo}D"},"jcampURL":"./jcamp/163386.jdx","meta":{"mw":111.14746,"mf":"C5H9N3","em":111.079647,"unsaturation":3}},{"smiles":"C3(=CN=C(OC=2(C=CC=C(C(OC1(=C(C(=C(C(=C1F)F)F)F)F))=O)C=2))C=C3)","solvent":"CDCl3","nucleus":"1H","names":["pentafluorophenyl","3-(pyrid-2-yloxy)benzoate","pentafluorophenyl 3-(pyrid-2-yloxy)benzoate","3-(Pyrid-2-yloxy)-benzoesäurepentafluorphenylester"],"ocl":{"idCode":"fmwab`FzmdD`RPYHBdERBSLw_mrm|krRRsWADQTpAD@@@@@","coordinates":"!BRCv~O|c|U?uHOXE@RCv~Orc|JOqHORc|`\\AHORc|oc?HwT`}JOr~wtb}R@K~_|b}RGw~_p"},"jcampURL":"./jcamp/163392.jdx","meta":{"mw":381.25552,"mf":"C18H8NO3F5","em":381.042434,"unsaturation":13,"rn":"921938-61-6","mfcd":"MFCD09064956","mpLow":"60.5","mpHigh":"61.5"}},{"smiles":"C1(OCCC(C1)OC2(=CC=CC=C2CBr))","solvent":"CDCl3","nucleus":"1H","names":["4-[2-(bromomethyl)phenoxy]tetrahydropyran"],"ocl":{"idCode":"foA@b@JNAbIKLkvoIV]PPQUQ@@@","coordinates":"!BRGw~ota}MwuH@gz??g~H_S]}?k}H?Da}ROuH@`"},"jcampURL":"./jcamp/163398.jdx","meta":{"mw":271.1531,"mf":"C12H15O2Br","em":270.025541,"unsaturation":5}},{"smiles":"C2(OCCC(OC1(=CC=CC=C1I))C2)","solvent":"CDCl3","nucleus":"1H","names":["4-(2-iodophenoxy)tetrahydropyran","4-(2-Iodphenoxy)-tetrahydropyran"],"ocl":{"idCode":"dg|D`BlJqIfU{UaNxHHjh`@","coordinates":"!B?k}H_S]}R@I~o?y?bGtw__z?ROqH_Tc}R@H"},"jcampURL":"./jcamp/163404.jdx","meta":{"mw":304.12222,"mf":"C11H13O2I","em":303.996028,"unsaturation":5,"rn":"906352-70-3","mfcd":"MFCD09064961"}},{"solvent":"DMSO","nucleus":"1H","names":[],"jcampURL":"./jcamp/163410.jdx"},{"smiles":"C1(=C(F)C=CC=C1Cl)(CSCCN)","solvent":"CDCl3","nucleus":"1H","names":["2-[(2-chloro-6-fluorobenzyl)thio]ethylamine"],"ocl":{"idCode":"dkn@pCBHzPdHrJJIQUIa`Hbj@@","coordinates":"!B\\Ms~pDc}bJKwhhaBo`AH_Q]}]vKW__]b"},"jcampURL":"./jcamp/163413.jdx","meta":{"mw":219.71034,"mf":"C9H11NClFS","em":219.028474,"unsaturation":null}},{"smiles":"C1(C(=CC=CN1)C)(=O)","solvent":"DMSO","nucleus":"1H","names":["3-methyl-1,2-dihydropyridin-2-one","3-Methyl-1,2-dihydropyridin-2-on"],"ocl":{"idCode":"daFH@DAIefnZfX@@","coordinates":"!B\\OrH?_x@\\OrH?@?|?`@"},"jcampURL":"./jcamp/163419.jdx","meta":{"mw":109.12758,"mf":"C6H7NO","em":109.052764,"unsaturation":4,"rn":"1003-56-1","mfcd":"MFCD00039704","mpLow":"139","mpHigh":"141"}},{"smiles":"S1(CCN(CC1)CC=2(SC=CC=2))(=O)(=O)","solvent":"CDCl3","nucleus":"1H","names":["4-(2-thienylmethyl)-1lambda~6~,4-thiazinane-1,1-dione"],"ocl":{"idCode":"dg~DPNa@BEBLddJVRbS\\]kUUST`@","coordinates":"!B?RW~kOsZ?iO|IPHe@QLBI_qZ@bW~kOqZ@Ox"},"jcampURL":"./jcamp/163425.jdx","meta":{"mw":231.33922,"mf":"C9H13NO2S2","em":231.038769,"unsaturation":null}},{"smiles":"C=3(C1(=NC2(=C(N1)C=CC=C2)))(C(=CC=CC=3)N)","solvent":"DMSO","nucleus":"1H","names":["2-(1H-benzo[d]imidazol-2-yl)aniline"],"ocl":{"idCode":"f`ip@@@XudbbfbRbQqQSk^Z`@H@`@@","coordinates":"!BL[|`icAMMwtBMpIHMpK~otC~`O{~`C]}MwtBrOy?"},"jcampURL":"./jcamp/163431.jdx","meta":{"mw":209.25134,"mf":"C13H11N3","em":209.095297,"unsaturation":10}},{"smiles":"S1(C(N)=C(C(N)=O)C(C)=C1)","solvent":"DMSO","nucleus":"1H","names":["2-amino-4-methylthiophene-3-carboxamide"],"ocl":{"idCode":"deUH`LdPBDigVJjeih@@","coordinates":"!ByrshKA?ezjCehELXKAcRTG|q"},"jcampURL":"./jcamp/163437.jdx","meta":{"mw":156.20852,"mf":"C6H8N2OS","em":156.035733,"unsaturation":null}},{"smiles":"S1(C(N)=C(C=C1)C(OC)=O)","solvent":"CDCl3","nucleus":"1H","names":["methyl","2-aminothiophene-3-carboxylate","methyl 2-aminothiophene-3-carboxylate","2-Aminothiophen-3-carbonsäuremethylester"],"ocl":{"idCode":"deVD`LxPBDig{Jjefh@@","coordinates":"!ByrshKA?ezjCehELXteA?LULX"},"jcampURL":"./jcamp/163443.jdx","meta":{"mw":157.19258,"mf":"C6H7NO2S","em":157.019749,"unsaturation":null,"rn":"4651-81-4","mfcd":"MFCD00159547","mpLow":"79"}},{"smiles":"N1(N=C(C(F)(F)F)C=C1)","solvent":"CDCl3","nucleus":"1H","names":["3-(trifluoromethyl)-1H-pyrazole"],"ocl":{"idCode":"die@pJxIAICICHiCDnFjZX@@","coordinates":"!Btl~@LV}JTv_jGw?~YyOeGp"},"jcampURL":"./jcamp/163449.jdx","meta":{"mw":136.07582,"mf":"C4H3N2F3","em":136.024832,"unsaturation":3}},{"smiles":"S1(C=C(OC)C(C(O)=O)=C1)","solvent":"DMSO","nucleus":"1H","names":["4-methoxythiophene-3-carboxylic","acid"],"ocl":{"idCode":"deTL`JFPBDiUVpjVih@@","coordinates":"!BzBsgKNV`zj@lFELX@CGRTG|q"},"jcampURL":"./jcamp/163455.jdx","meta":{"mw":158.17664,"mf":"C6H6O3S","em":158.003765,"unsaturation":null}},{"smiles":"S(C=1(SC=CC=1))(CC(=S)N)(=O)=O","solvent":"DMSO","nucleus":"1H","names":["2-(2-thienylsulfonyl)ethanethioamide","2-(2-Thienylsulfonyl)-ethanthioamid"],"ocl":{"idCode":"dcNDpMa@BJBEBLddLRR`rmSTr@@","coordinates":"!B@bW}I_sZ?Uk|I_zl?RTBV`C~?iM}V`"},"jcampURL":"./jcamp/163461.jdx","meta":{"mw":221.32458,"mf":"C6H7NO2S3","em":220.963889,"unsaturation":null,"rn":"175202-34-3","mfcd":"MFCD00052277","mpLow":"160","mpHigh":"164"}},{"smiles":"C12(=C(C(C)=C(S1)C(=O)OCC)C(C)=C(S2)C#N)","solvent":"CDCl3","nucleus":"1H","names":["ethyl","5-cyano-3,4-dimethylthieno[2,3-b]thiophene-2-carboxylate","ethyl 5-cyano-3,4-dimethylthieno[2,3-b]thiophene-2-carboxylate","5-Cyan-3,4-dimethylthieno[2,3-b]thiophen-2-carbonsäureethylester"],"ocl":{"idCode":"fhi`a@IV\\@HpDYHhhdddXTQgAULuuMT`@@","coordinates":"!B_]hBvowE?fs|q_yl_]i??osE?Ek}q_uZ?aM}vgwE?Uh"},"jcampURL":"./jcamp/163467.jdx","meta":{"mw":265.35634,"mf":"C12H11NO2S2","em":265.023119,"unsaturation":null,"rn":"175202-57-0","mfcd":"MFCD00085065","mpLow":"168","mpHigh":"170"}},{"smiles":"C12(=C(SC(=C1CCCC2=O)C(=O)OCC)SCCC)","solvent":"CDCl3","nucleus":"1H","names":["ethyl","4-oxo-3-(propylthio)-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate"],"ocl":{"idCode":"fleAa@EZl@HpDYHhhdeDhljRcoUKUMMUT@@","coordinates":"!B?fs|iWwZ@OxBfoxS_\\W|vope?LU}IWwZ?frBqXIZ?Uk}qWte"},"jcampURL":"./jcamp/163473.jdx","meta":{"mw":298.42592,"mf":"C14H18O3S2","em":298.069735,"unsaturation":null}},{"smiles":"C=1(C=CSC=1)(SC2(=CC=CC=C2))","solvent":"CDCl3","nucleus":"1H","names":["3-(phenylthio)thiophene","3-(Phenylthio)-thiophen"],"ocl":{"idCode":"dcl@P@BJBDiWYWBWZV`@`@@","coordinates":"!Bm?sH?Ox@?`Bw?C_}u?q~o}]}M{w~_p"},"jcampURL":"./jcamp/163479.jdx","meta":{"mw":192.30552,"mf":"C10H8S2","em":192.00674,"unsaturation":null,"rn":"16718-11-9","mfcd":"MFCD00052043","bpLow":"110","bpHigh":112,"bpPressure":0.6,"ndLow":1.65}},{"smiles":"C1(C(=O)O)(NCCS1)","solvent":"DMSO","nucleus":"1H","names":["1,3-thiazolane-2-carboxylic","acid"],"ocl":{"idCode":"daFD`L[`BDigljjf`@","coordinates":"!Bm?qH?Ox@mww~@@EGmpH"},"jcampURL":"./jcamp/163485.jdx","meta":{"mw":133.17058,"mf":"C4H7NO2S","em":133.019749,"unsaturation":null}},{"smiles":"C(=O)(O)CSCCOC1(=CC=CC=C1)","solvent":"DMSO","nucleus":"1H","names":["2-[(2-phenoxyethyl)thio]acetic","acid","2-[(2-phenoxyethyl)thio]acetic acid","2-[(2-Phenoxyethyl)-thio]-essigsäure"],"ocl":{"idCode":"dg\\L`J[`BLdRTQTRQwUMP@@@@","coordinates":"!BMpJH@k]}bOw~_{\\BbOqH?_y?bOrH?Tc}ROp"},"jcampURL":"./jcamp/163491.jdx","meta":{"mw":212.26828,"mf":"C10H12O3S","em":212.050715,"unsaturation":null,"rn":"75434-70-7","mfcd":"MFCD00085152","mpLow":"49","mpHigh":"52"}},{"smiles":"C1(=C2(N(CCC2(=CC(=C1)Br))C(C)=O))","solvent":"CDCl3","nucleus":"1H","names":["1-(5-bromo-2,3-dihydro-1H-indol-1-yl)ethan-1-one","1-(5-Brom-2,3-dihydro-1H-indol-1-yl)-ethan-1-on"],"ocl":{"idCode":"dk^H`AtLQIe[WjXY`@jfH@@","coordinates":"!BrCthPo{_jCtho_{_dIjPiVsGze|@VVo{"},"jcampURL":"./jcamp/163497.jdx","meta":{"mw":240.0994,"mf":"C10H10NOBr","em":238.994575,"unsaturation":6,"rn":"22190-38-1","mfcd":"MFCD00056017","mpLow":"124","mpHigh":"127"}},{"smiles":"[N+](C=1(C=C2(C(OCC2(=CC=1))=O)))([O-])=O","solvent":"DMSO","nucleus":"1H","names":["6-nitro-1,3-dihydroisobenzofuran-1-one","6-Nitro-1,3-dihydroisobenzofuran-1-on","6-Nitro-1(3H)-isobenzofuranon"],"ocl":{"idCode":"dk^BAHAEvISdfyVyz]Mh@ah`@","coordinates":"!B?fs|VouZ_RW~kOuZ_Ui}I_zl?iO}Vg?~"},"jcampURL":"./jcamp/163503.jdx","meta":{"mw":179.1307,"mf":"C8H5NO4","em":179.021859,"unsaturation":7,"rn":"610-93-5","mfcd":"MFCD00033529","mpLow":"140","mpHigh":"145"}},{"smiles":"C1(=C2(C(=CC=C1N)COC2=O))","solvent":"DMSO","nucleus":"1H","names":["6-amino-1,3-dihydroisobenzofuran-1-one","6-Amino-1,3-dihydroisobenzofuran-1-on"],"ocl":{"idCode":"dmND@EADfVuRhYZ`@h@@","coordinates":"!BAW~lIv}edr_~O}^BuwwWo]\\BuxH"},"jcampURL":"./jcamp/163509.jdx","meta":{"mw":149.14858,"mf":"C8H7NO2","em":149.047679,"unsaturation":6,"rn":"57319-65-0","mfcd":"MFCD00033530","mpLow":"183","mpHigh":"185"}},{"smiles":"C(C1(=CC=2(CCCNC=2(C=C1))))(=O)O","solvent":"DMSO","nucleus":"1H","names":["1,2,3,4-tetrahydro-6-quinolinecarboxylic","acid","1,2,3,4-tetrahydro-6-quinolinecarboxylic acid","1,2,3,4-Tetrahydro-6-chinolincarbonsäure"],"ocl":{"idCode":"dk^D@EADfyVux]Mh@Jh`@","coordinates":"!B@W~w_Xa}R@HA_ta}bGw~_x`BbGwH_\\`B"},"jcampURL":"./jcamp/163515.jdx","meta":{"mw":177.20234,"mf":"C10H11NO2","em":177.078979,"unsaturation":6,"rn":"5382-49-0","mfcd":"MFCD00957087","mpLow":"168","mpHigh":"170"}},{"smiles":"C(C1(=NCCNC=C1))(F)(F)F","solvent":"CDCl3","nucleus":"1H","names":["5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine"],"ocl":{"idCode":"dmu@pJTIAICICHiCDdiVjZZ`@","coordinates":"!BWJm?_b[@sGoMuy@ftc\\DDyAY?e|"},"jcampURL":"./jcamp/163521.jdx","meta":{"mw":164.12958,"mf":"C6H7N2F3","em":164.056132,"unsaturation":3}},{"smiles":"O1(C=C(C(OC)=O)N=C1(CCl))","solvent":"CDCl3","nucleus":"1H","names":["methyl","2-(chloromethyl)-1,3-oxazole-4-carboxylate","methyl 2-(chloromethyl)-1,3-oxazole-4-carboxylate","2-(Chlormethyl)-1,3-oxazol-4-carbonsäuremethylester"],"ocl":{"idCode":"dmvL`BpYBHRVW[ijfii@@","coordinates":"!B^rl_Ff^SyVAgkG?~TqcRtK|qTq`"},"jcampURL":"./jcamp/163527.jdx","meta":{"mw":175.57064,"mf":"C6H6NO3Cl","em":175.003621,"unsaturation":4,"rn":"208465-72-9","mfcd":"MFCD06660133","mpLow":"74","mpHigh":"76"}},{"smiles":"S1(C=C(C=C1)C(N)=S)","solvent":"DMSO","nucleus":"1H","names":["Thiophene-3-carbothioamide"],"ocl":{"idCode":"daF@PD@HXHR[e[fff@@","coordinates":"!Bs\\~?LRqgyQ|@?abSza|"},"jcampURL":"./jcamp/163533.jdx","meta":{"mw":143.2337,"mf":"C5H5NS2","em":142.986339,"unsaturation":null}},{"smiles":"S1(C=2(C=CC(=CC=2(C=C1(B(O)O)))C))","solvent":"DMSO","nucleus":"1H","names":["5-methylbenzo[b]thiophene-2-boronic","acid","5-methylbenzo[b]thiophene-2-boronic acid","5-Methyl-1-benzothiophen-2-ylboronsäure"],"ocl":{"idCode":"dk\\DPIT@ajCIEEDmE\\h]hFBb`@@","coordinates":"!BZLpWsAT``EgjpE?eeO`T~Ee?~yP@VQSx"},"jcampURL":"./jcamp/163540.jdx","meta":{"mw":192.04546,"mf":"C9H9O2BS","em":192.04163,"unsaturation":null,"rn":"136099-65-5","mfcd":"MFCD06200866","mpLow":"100"}},{"smiles":"S(=O)(=O)(CC1(=CC=C([N+]([O-])=O)C=C1))Cl","solvent":"CDCl3","nucleus":"1H","names":["(4-nitrophenyl)methanesulfonyl","chloride"],"ocl":{"idCode":"dg^BQMSClHb@cYolbdJbRrdkKP@S@@@","coordinates":"!BRGtw_Ta}RHIH?T`B?g}H_Ta}?g}H__z?R@H"},"jcampURL":"./jcamp/163546.jdx","meta":{"mw":235.64664,"mf":"C7H6NO4ClS","em":234.970606,"unsaturation":null}},{"smiles":"S(=O)(=O)(CC1(=CC(C(F)(F)F)=CC=C1))Cl","solvent":"CDCl3","nucleus":"1H","names":["[3-(trifluoromethyl)phenyl]methanesulfonyl","chloride","[3-(trifluoromethyl)phenyl]methanesulfonyl chloride","(3-(Trifluormethyl)-phenyl)-methansulfonylchlorid"],"ocl":{"idCode":"do|DhDpHb@`yByAyCHiBhdhYIVV`@j`@@","coordinates":"!BjCthOY\\}JLJhoRaB?m~hOR`}?m~hpmX@xCUxx`"},"jcampURL":"./jcamp/163552.jdx","meta":{"mw":258.64664,"mf":"C8H6O2ClF3S","em":257.972911,"unsaturation":null,"rn":"127162-96-3","mfcd":"MFCD01631926","mpLow":"56","mpHigh":"59"}},{"smiles":"C([Si](C=1(C=CC(OC)=CC=1))(C(C)C)C(C)C)C=C","solvent":"CDCl3","nucleus":"1H","names":["allyl(diisopropyl)(4-methoxyphenyl)silane"],"ocl":{"idCode":"fdiAB@@`\\LddTTTRSQUoUPUTBT@@@","coordinates":"!BWNW~}JOi?g}\\zoxKH~j\\zoxmH~hcyUsegNTcYoxKgNU\\z`"},"jcampURL":"./jcamp/163558.jdx","meta":{"mw":262.46744,"mf":"C16H26OSi","em":262.175292,"unsaturation":null}},{"smiles":"C(F)(F)(F)OC=1(C(=CC=CC=1)C(N)=NO)","solvent":"CDCl3","nucleus":"1H","names":["N'-hydroxy-2-(trifluoromethoxy)benzenecarboximidamide","N'-Hydroxy-2-(trifluormethoxy)-benzolcarboximidamid"],"ocl":{"idCode":"do}DpMLgBPRPrPrJPjJIQY[jhHFHBE`","coordinates":"!BU?pwwYy??dCH`gz@rGwW@lbBrHI~PM^}JKwW@`"},"jcampURL":"./jcamp/163564.jdx","meta":{"mw":220.14958,"mf":"C8H7N2O2F3","em":220.045962,"unsaturation":5,"rn":"63968-84-3","mfcd":"MFCD07772878","mpLow":"99","mpHigh":"101"}},{"smiles":"C1(=NC(=NC(C(=O)OC)=C1(Br))SC)","solvent":"CDCl3","nucleus":"1H","names":["methyl","5-bromo-2-(methylsulfanyl)-4-pyrimidinecarboxylate","methyl 5-bromo-2-(methylsulfanyl)-4-pyrimidinecarboxylate","5-Brom-2-(methylsulfanyl)-4-pyrimidincarbonsäuremethylester"],"ocl":{"idCode":"dkmDPBXYCDTHRYe[un`HFj@@","coordinates":"!BbOtAoxbBb@Mw_Xc}b@K~_s_|ROvw_X`B"},"jcampURL":"./jcamp/163570.jdx","meta":{"mw":263.11458,"mf":"C7H7N2O2BrS","em":261.941159,"unsaturation":null,"rn":"50593-91-4","mfcd":"MFCD05664428","mpLow":"67","mpHigh":"70"}},{"smiles":"N2(S(=O)(C=1(C=CC=C(C=1)N))=O)(CCCC2)","solvent":"CDCl3","nucleus":"1H","names":["3-(1-pyrrolidinylsulfonyl)aniline"],"ocl":{"idCode":"foAPb@LV``@QddabbRQdeF\\mTEAD@@@","coordinates":"!BMpIH@da}Mwtpldz?MxK~_}R{HIdw_S]}MpK~op"},"jcampURL":"./jcamp/163576.jdx","meta":{"mw":226.29916,"mf":"C10H14N2O2S","em":226.077598,"unsaturation":null}},{"smiles":"C=1(C=C(C=CC=1(CO))CNC(OC(C)(C)C)=O)","solvent":"CDCl3","nucleus":"1H","names":["(4-Hydroxymethyl-benzyl)-carbamic","acid","tert-butyl","ester","(4-Hydroxymethyl-benzyl)-carbamic acid tert-butyl ester","(4-Hydroxymethyl-benzyl)-carbaminsäure-tert.-butylester"],"ocl":{"idCode":"fhqa`@L@PGHhdiEXdlkNZjj@B`@@","coordinates":"!B@W~H?[]}b@Jw?Hc}_`@Egw]}@W|w@k]}m{wW?G_}]?p"},"jcampURL":"./jcamp/163582.jdx","meta":{"mw":237.29786,"mf":"C13H19NO3","em":237.136494,"unsaturation":5,"rn":"123986-64-1","mfcd":"MFCD06411553","mpLow":"98","mpHigh":"99"}},{"smiles":"C1(=CC=C2(C(=C1Br)C(=CN2)C=O))","solvent":"DMSO","nucleus":"1H","names":["4-bromo-1H-indole-3-carbaldehyde","4-Brom-1H-indol-3-carboxaldehyd"],"ocl":{"idCode":"dcnH`NtLSHhheEFp}LADLd@@","coordinates":"!Bjn?K~tCiZa}?PZh_I{N@FRV_Lub?\\P"},"jcampURL":"./jcamp/163588.jdx","meta":{"mw":224.05664,"mf":"C9H6NOBr","em":222.963275,"unsaturation":7,"rn":"98600-34-1","mfcd":"MFCD05864695","mpLow":"179","mpHigh":"180","bpLow":"395","bpPressure":760}},{"smiles":"C=2(Br)(C=CC(CN1(C(=C(N=N1)C(O)=O)C))=CC=2)","solvent":"DMSO","nucleus":"1H","names":["1-(4-bromobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic","acid","1-(4-bromobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid","1-(4-Brombenzyl)-5-methyl-1H-1,2,3-triazol-4-carbonsäure"],"ocl":{"idCode":"fhipb@ARuxHLQIe]Y[zcMF`@jeib@@","coordinates":"!BM?rw_Wz@M?pw?Gx@M?q~@AalirreXNk`GzVSFMHpo}D"},"jcampURL":"./jcamp/163594.jdx","meta":{"mw":296.1234,"mf":"C11H10N3O2Br","em":294.995638,"unsaturation":8,"rn":"845885-94-1","mfcd":"MFCD06659088","mpLow":"192","mpHigh":"193"}},{"smiles":"C=1(C=C(Br)C=NC=1Br)(C(=O)O)","solvent":"DMSO","nucleus":"1H","names":["2,5-dibromonicotinic","acid"],"ocl":{"idCode":"dmvDPDFPqEqDfVVvz@`Z@@","coordinates":"!BR@IH__z@b@Hw@l`B?`C~`C]}R@H"},"jcampURL":"./jcamp/163600.jdx","meta":{"mw":280.90282,"mf":"C6H3NO2Br2","em":278.853051,"unsaturation":5}},{"smiles":"N=2(C(Cl)=NC(C=1(OC=CC=1))=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["2-chloro-4-(2-furyl)pyrimidine","2-Chlor-4-(2-furyl)-pyrimidin"],"ocl":{"idCode":"dcmH`DpPbDfUnvnWX@bZD@@","coordinates":"!B@W~w_Ta}@W?~o{]}bOtqot?Rwydk^p"},"jcampURL":"./jcamp/163606.jdx","meta":{"mw":180.5937,"mf":"C8H5N2OCl","em":180.00904,"unsaturation":7,"rn":"124959-28-0","mfcd":"MFCD09065030","mpLow":"81.5","mpHigh":"82.5"}},{"smiles":"C=1(N=C(C(=NC=1)Cl)C)(C)","solvent":"CDCl3","nucleus":"1H","names":["2-chloro-3,5-dimethylpyrazine","2-Chlor 3,5-dimethylpyarazin"],"ocl":{"idCode":"die@`DhHcHheDZz@H`@@","coordinates":"!BR@IH_Wx@b@IH`c\\B?hAH@`"},"jcampURL":"./jcamp/163612.jdx","meta":{"mw":142.58858,"mf":"C6H7N2Cl","em":142.029775,"unsaturation":4,"rn":"38557-72-1","mfcd":"MFCD00126945"}},{"smiles":"C2(OC=1(C=C(F)C(=CC=1)N))(=C(C=C(C=C2)C(F)(F)F)Cl).Cl","solvent":"DMSO","nucleus":"1H","names":["4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline","hydrochloride"],"ocl":{"idCode":"fjuaA`LdADFdKRCiBL`VHrJJIIJZQJpa``i``bBhH`@@","coordinates":"!Be{w~gu^BjCuWOU^}jDIWPi]BjCw~hOmb[}WI@JaBjHIhO_z`ZHI{o`"},"jcampURL":"./jcamp/163618.jdx","meta":{"mw":342.11846,"mf":"C13H9NOCl2F4","em":340.99973,"unsaturation":7}},{"smiles":"S1(C=2(SC(C(O)=O)=C(C=2(C=C1))Cl))","solvent":"DMSO","nucleus":"1H","names":["3-chlorothieno[2,3-b]thiophene-2-carboxylic","acid","3-chlorothieno[2,3-b]thiophene-2-carboxylic acid","3-Chlorthieno[2,3-b]thiophen-2-carbonsäure"],"ocl":{"idCode":"dclDpAdH``aPaIf[eIevZfZZ@@","coordinates":"!BkF_eGp@AfEOoiYh_FJp{UEe_`OzXTp"},"jcampURL":"./jcamp/163624.jdx","meta":{"mw":218.68382,"mf":"C7H3O2ClS2","em":217.926297,"unsaturation":null,"rn":"39244-08-1","mfcd":"MFCD01927113","mpLow":"251.5","mpHigh":"257.5"}},{"smiles":"C(NC=1(C=CN=CC=1))(=O)C2(=CC=CC=C2)","solvent":"DMSO","nucleus":"1H","names":["N1-(4-pyridyl)benzamide","N1-(4-Pyridyl)-benzamid"],"ocl":{"idCode":"foAQ@@DN@drsJkjlYsT@@@@@@","coordinates":"!B_g~HoS_}_g}~o{\\BbGtw_[_}m?w~_?y?mxJw_P"},"jcampURL":"./jcamp/163630.jdx","meta":{"mw":198.2244,"mf":"C12H10N2O","em":198.079313,"unsaturation":9,"rn":"5221-44-3","mfcd":"MFCD00160355","mpLow":"210","mpHigh":"211"}},{"smiles":"C(C(C)(C)C)(OCC(=S)N)=O","solvent":"DMSO","nucleus":"1H","names":["2-amino-2-thioxoethyl","pivalate","2-amino-2-thioxoethyl pivalate","Pivalinsäure-2-amino-2-thioxoethylester"],"ocl":{"idCode":"dmVD`DI`BDfunfjZh@@","coordinates":"!B?m?Wo\\b}JHKHo_{_rHJDGAD@kA\\"},"jcampURL":"./jcamp/163636.jdx","meta":{"mw":175.25122,"mf":"C7H13NO2S","em":175.066699,"unsaturation":null,"rn":"175204-79-2","mfcd":"MFCD00204238","mpLow":"78","mpHigh":"85"}},{"smiles":"NCCOC1(=CC=CC=C1)","solvent":"CDCl3","nucleus":"1H","names":["2-phenoxyethylamine","2-Phenoxyethylamin","1-Amino-2-phenoxyethane","1-Amino-2-phenoxyethan"],"ocl":{"idCode":"deVH@AAJYU^f```@@","coordinates":"!BBOvw?Tc|?g|w?Hc}ROvw?_y?"},"jcampURL":"./jcamp/163642.jdx","meta":{"mw":137.18134,"mf":"C8H11NO","em":137.084064,"unsaturation":4,"rn":"1758-46-9","mfcd":"MFCD00052975","bpLow":"101\r\n107","bpHigh":103,"bpPressure":4,"ndLow":1.537}},{"solvent":"CDCl3","nucleus":"1H","names":[],"jcampURL":"./jcamp/163648.jdx"},{"smiles":"C=23(C1(=C(CCCC1)N=NC=2CCCC3=NO))","solvent":"DMSO","nucleus":"1H","names":["1,2,3,4,7,8,9,10-octahydrobenzo[c]cinnolin-1-one","oxime"],"ocl":{"idCode":"f`iq@@HBLAIYef}~RTYwihHbJh`P``","coordinates":"!BbGw~_{]}bGu~o{\\B?k~w?Tc}M?tA@K\\BmpJw@`F@"},"jcampURL":"./jcamp/163651.jdx","meta":{"mw":217.2711,"mf":"C12H15N3O","em":217.121512,"unsaturation":7}},{"smiles":"C(CCSC=CC=1(C=CC=CC=1))(=O)O","solvent":"DMSO","nucleus":"1H","names":["3-(styrylthio)propanoic","acid"],"ocl":{"idCode":"dg\\D`IT@cIDdeEDb]tu@p@DI@","coordinates":"!Br@MwwPaBMwsH`w\\}BLHA_xE?uwph?X`C?g|"},"jcampURL":"./jcamp/163657.jdx","meta":{"mw":208.28028,"mf":"C11H12O2S","em":208.0558,"unsaturation":null}},{"smiles":"C(NCC1(=CC=C(C=C1)F))(=O)N","solvent":"DMSO","nucleus":"1H","names":["N-(4-fluorobenzyl)urea"],"ocl":{"idCode":"dcMH`AuPdDfUuZf`@jX@@","coordinates":"!BmpK~@C]}MpJw@k]}MpJw_W\\B?`@w?P"},"jcampURL":"./jcamp/163663.jdx","meta":{"mw":168.17046,"mf":"C8H9N2OF","em":168.069891,"unsaturation":5}},{"smiles":"C1(=CC(Cl)=CC(=C1)Cl)(N)","solvent":"CDCl3","nucleus":"1H","names":["3,5-dichloroaniline"],"ocl":{"idCode":"dif@PABHZHRYVZz@H`@@","coordinates":"!B@W~w?Tc}?g?~_s]}bGvH_P"},"jcampURL":"./jcamp/163669.jdx","meta":{"mw":162.0187,"mf":"C6H5NCl2","em":160.979903,"unsaturation":4}},{"smiles":"C(N(C)C)(OC)OC","solvent":"CDCl3","nucleus":"1H","names":["DMF-DMA"],"ocl":{"idCode":"dazD@BCDimjjh@@","coordinates":"!BbGwW__y?b@Jw_Ta}?h@"},"jcampURL":"./jcamp/163675.jdx","meta":{"mw":119.16322,"mf":"C5H13NO2","em":119.094629,"unsaturation":0}},{"smiles":"C(C=1(C=CC(C(=O)O)=CC=1))(F)(F)F","solvent":"DMSO","nucleus":"1H","names":["4-(Trifluoromethyl)benzoic","acid"],"ocl":{"idCode":"dklDpMLIAICICHiCDeeAfj@BX@@","coordinates":"!B~vI`RmY?EpI~hE\\}exJW@i_]epI~HE_]"},"jcampURL":"./jcamp/163683.jdx","meta":{"mw":190.1197,"mf":"C8H5O2F3","em":190.024164,"unsaturation":5}},{"smiles":"C(=O)(C1(CCNCC1))O","solvent":"D2O","nucleus":"1H","names":["Hexahydroisonicotinic","acid"],"ocl":{"idCode":"difD@AADfyWaZjj@@","coordinates":"!B?g~w?Xc}b@K~_|a}bOw~_p"},"jcampURL":"./jcamp/163690.jdx","meta":{"mw":129.15834,"mf":"C6H11NO2","em":129.078979,"unsaturation":2}},{"smiles":"C1(C(=O)O)(=C(F)C=CC=C1)","solvent":"DMSO","nucleus":"1H","names":["2-fluorobenzoic","acid"],"ocl":{"idCode":"deTD`NDIAIfVVfBA`@@","coordinates":"!BbHJ~`H`CMwqH`h`B_`CwoXc}"},"jcampURL":"./jcamp/163698.jdx","meta":{"mw":140.1127,"mf":"C7H5O2F","em":140.027358,"unsaturation":5}},{"smiles":"C=1(C(=O)OC)(C(NC)=CC=CC=1)","solvent":"CDCl3","nucleus":"1H","names":["methyl","2-(methylamino)benzoate"],"ocl":{"idCode":"dcND@NADfVyV]Z```@@","coordinates":"!B?g~w_Xa}MpK~_x`BmwvH_Ta}M?qH@`"},"jcampURL":"./jcamp/163704.jdx","meta":{"mw":165.19134,"mf":"C9H11NO2","em":165.078979,"unsaturation":5}},{"smiles":"O1(C(=C(N=C1C2(=CC=CC=C2))C(Cl)=O)C)","solvent":"CDCl3","nucleus":"1H","names":["5-methyl-2-phenyl-1,3-oxazole-4-carbonyl","chloride"],"ocl":{"idCode":"foA`b@BHxBHrJZIQFIIgKNfej@B@@@","coordinates":"!B`D{RtJqg@OyeGqh_fIL_Y^AeaERfwvAexFVfwp"},"jcampURL":"./jcamp/163710.jdx","meta":{"mw":221.64252,"mf":"C11H8NO2Cl","em":221.024356,"unsaturation":8}},{"smiles":"O1(C(=C(N=C1C2(=CC=CC=C2))C=O)C)","solvent":"CDCl3","nucleus":"1H","names":["5-methyl-2-phenyl-1,3-oxazole-4-carbaldehyde","5-Methyl-2-phenyl-1,3-oxazol-4-carboxaldehyd"],"ocl":{"idCode":"dg~D@LAlbTRbLRUL]mKT@D@@","coordinates":"!B@DzlYpC~YQ|ZGybSGvW`YXQTim}`Y^Aeim|"},"jcampURL":"./jcamp/163716.jdx","meta":{"mw":187.19746,"mf":"C11H9NO2","em":187.063329,"unsaturation":8,"rn":"70170-23-9","mfcd":"MFCD08435848","mpLow":"87","mpHigh":"88"}},{"smiles":"O1(C(=C(N=C1C2(=CC=CC=C2))CO)C)","solvent":"CDCl3","nucleus":"1H","names":["(5-methyl-2-phenyl-1,3-oxazol-4-yl)methanol"],"ocl":{"idCode":"dg~D@L@tifyu\\k[ifBBH@@","coordinates":"!BzJrgkFV`XFTZhI}eAIRfwuLXhFU`YW|qim|"},"jcampURL":"./jcamp/163722.jdx","ranges":[{"from":2.35,"to":2.4499999999999997,"integration":3,"signals":[{"delta":2.4,"nbAtoms":3,"multiplicity":"s","atoms":[14,15,16],"diaIDs":["foA`b@BHxBYrJZIQFIIgKNjej@BHPh@RB@QJh","foA`b@BPxBYrIJIQFIIgKNjej@B@@_iA@HeT"]}]},{"from":3.195,"to":3.3249999999999997,"integration":1,"signals":[{"delta":3.26,"nbAtoms":1,"multiplicity":"t","atoms":[23],"diaIDs":["foA`b@IB\\BYRYV{Uz\\Uj@Hfja@A~dD@bUP"],"js":[{"coupling":6,"multiplicity":"t"}]}]},{"from":4.552700000000001,"to":4.6673,"integration":2,"signals":[{"delta":4.61,"nbAtoms":2,"multiplicity":"d","atoms":[19,20],"diaIDs":["foA`b@FXdBYRVV]mZLlzijh@D@A~dD@bUP","foA`b@A\\\\BYRYeg]vRUjBBRja@A~dD@bUP"],"js":[{"coupling":5.84,"multiplicity":"d"}]}]}],"meta":{"mw":189.21334,"mf":"C11H11NO2","em":189.078979,"unsaturation":7}},{"smiles":"O1(C(=C(N=C1C2(=CC=CC=C2))CN)C)","solvent":"CDCl3","nucleus":"1H","names":["(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylamine"],"ocl":{"idCode":"dg}H@LLDifyu\\k[ifBBH@@","coordinates":"!BzJrgkFV`XFTZhI}eAIRfwuLXhFU`YW|qim|"},"jcampURL":"./jcamp/163728.jdx","meta":{"mw":188.22928,"mf":"C11H12N2O","em":188.094963,"unsaturation":7}},{"smiles":"O1(C(=C(N=C1C2(=CC=CC=C2))CCl)C)","solvent":"CDCl3","nucleus":"1H","names":["4-(chloromethyl)-5-methyl-2-phenyl-1,3-oxazole"],"ocl":{"idCode":"dg~H`LXHcHeDhcDeSG]Ru@A@@@","coordinates":"!B`DxlYpC~YQ|ZGqaSGvW`YXQTim}`Y^CeIm|"},"jcampURL":"./jcamp/163734.jdx","meta":{"mw":207.6594,"mf":"C11H10NOCl","em":207.045091,"unsaturation":7}},{"smiles":"O1(C(=C(CNC)N=C1C2(=CC=CC=C2))C)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]amine"],"ocl":{"idCode":"foAQ@@LF@eLwNkxijuLpPQP@@","coordinates":"!BFBqgKNV`XFWjhA}eaIRfwuLXXFU`yW|qIc}SF@"},"jcampURL":"./jcamp/163740.jdx","meta":{"mw":202.25616,"mf":"C12H14N2O","em":202.110613,"unsaturation":7}},{"smiles":"O1(C(C)=NC(=C1(C))CN)","solvent":"CDCl3","nucleus":"1H","names":["(2,5-dimethyl-1,3-oxazol-4-yl)methylamine"],"ocl":{"idCode":"dieH@LDLdTTNrjYj`@","coordinates":"!BzBsgKNV`XNWjhA?eTqa?LP"},"jcampURL":"./jcamp/163746.jdx","meta":{"mw":126.1584,"mf":"C6H10N2O","em":126.079313,"unsaturation":3}},{"smiles":"O1(C(C)=NC(=C1(C))CCl)","solvent":"CDCl3","nucleus":"1H","names":["4-(chloromethyl)-2,5-dimethyl-1,3-oxazole"],"ocl":{"idCode":"difH`LXHaIYYijej`@","coordinates":"!BbOqH_PC~YQ|ZGqaSmwtHoP"},"jcampURL":"./jcamp/163752.jdx","meta":{"mw":145.58852,"mf":"C6H8NOCl","em":145.029441,"unsaturation":3}},{"smiles":"O1(C(C)=C(CNC)N=C1(C))","solvent":"CDCl3","nucleus":"1H","names":["N-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-N-methylamine"],"ocl":{"idCode":"deUH@LDLdTTNVUSMU@@","coordinates":"!BzBsgKNV`XFWjhA}eTqa?LUOh"},"jcampURL":"./jcamp/163758.jdx","meta":{"mw":140.18528,"mf":"C7H12N2O","em":140.094963,"unsaturation":3}},{"smiles":"C2(=CC=CC=1(CC(OC=12)(C)C))(C=O)","solvent":"CDCl3","nucleus":"1H","names":["2,2-dimethyl-2,3-dihydro-1-benzofuran-7-carbaldehyde","2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-carboxaldehyd"],"ocl":{"idCode":"dk\\D@@iIYe[ndUXHHjH@@","coordinates":"!BRGw~ota}mww`Foz??g~lis_}xFW|RJR["},"jcampURL":"./jcamp/163764.jdx","ranges":[{"from":1.49,"to":1.59,"integration":6,"signals":[{"delta":1.54,"nbAtoms":6,"multiplicity":"s","atoms":[19,20,21,22,23,24],"diaIDs":["dg|D`LlIeIZWV]nTzjhBDHR`GzP`HeT","dg|D`DXIeInYVxUgY``bh`A~dHBIU@"]}]},{"from":2.98,"to":3.0799999999999996,"integration":2,"signals":[{"delta":3.03,"nbAtoms":2,"multiplicity":"s","atoms":[17,18],"diaIDs":["dg|D`FlIgHhhiDkBSKmPU@SDQPC}HPDRj@","dg|D`LlIeIZWV]nTzjhBDHR`GzP`HeT"]}]},{"from":6.81145,"to":6.94855,"integration":1,"signals":[{"delta":6.88,"nbAtoms":1,"multiplicity":"t","atoms":[15],"diaIDs":["dg|D`NlIgHhheDUDp}LADURP@RDADj`"],"js":[{"coupling":7.42,"multiplicity":"t"}]}]},{"from":7.27695,"to":7.4030499999999995,"integration":1,"signals":[{"delta":7.34,"nbAtoms":1,"multiplicity":"dq","atoms":[16],"diaIDs":["dg|D`FlIgHhhiDkBSKmPU@SDQPC}HPDRj@"],"js":[{"coupling":7.11,"multiplicity":"d"},{"coupling":1.11,"multiplicity":"q"}]}]},{"from":7.5191375,"to":7.6408625,"integration":1,"signals":[{"delta":7.58,"nbAtoms":1,"multiplicity":"dd","atoms":[14],"diaIDs":["dg|D`ITIgHhdhddYSSl@ESTP@RDADj`"],"js":[{"coupling":0.79,"multiplicity":"d"},{"coupling":7.9,"multiplicity":"d"}]}]},{"from":10.17,"to":10.270000000000001,"integration":1,"signals":[{"delta":10.22,"nbAtoms":1,"multiplicity":"s","atoms":[13],"diaIDs":["dg|D`NdIeIfV]yaWXBHZh`A~dHBIU@"]}]}],"meta":{"mw":176.21428,"mf":"C11H12O2","em":176.08373,"unsaturation":6,"rn":"38002-88-9","mfcd":"MFCD04115387","mpLow":"81","mpHigh":"83"}},{"smiles":"C2(=CC=CC=1(CC(OC=12)(C)C))(CN)","solvent":"CDCl3","nucleus":"1H","names":["(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methylamine","(2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl)-methylamin"],"ocl":{"idCode":"dk^H@CCIEEHhjbi]hJbB`@@","coordinates":"!B{vVlis\\B?k~Si?qHiInw__z@M?w~_s\\B"},"jcampURL":"./jcamp/163770.jdx","ranges":[{"from":1.3499999999999999,"to":1.45,"integration":6,"signals":[{"delta":1.4,"nbAtoms":6,"multiplicity":"s","atoms":[15,16,17,18,19,20],"diaIDs":["dg~H`KxIgHhheDUDp}LADUTP@RDADj`","dg~H`KXIgHhhiDkBSKmPU@UDQPC}HPDRj@","dg~H`KpIeIZWV]nTzjhBHHR`GzP`HeT"]}]},{"from":1.71,"to":1.81,"integration":1,"signals":[{"delta":1.76,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]},{"from":2.87,"to":2.9699999999999998,"integration":1,"signals":[{"delta":2.92,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]},{"from":3.6500000000000004,"to":3.75,"integration":1,"signals":[{"delta":3.7,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]},{"from":6.63145,"to":6.76855,"integration":1,"signals":[{"delta":6.7,"nbAtoms":1,"multiplicity":"t","atoms":[25],"diaIDs":["dg~H`DXIeInYVxUgZ``bhhb`GzP`HeT"],"js":[{"coupling":7.42,"multiplicity":"t"}]}]},{"from":6.8500000000000005,"to":6.95,"integration":1,"signals":[{"delta":6.9,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]}],"meta":{"mw":177.2461,"mf":"C11H15NO","em":177.115364,"unsaturation":5,"rn":"868755-44-6","mfcd":"MFCD08271885","bpLow":"70","bpHigh":75,"bpPressure":0.08}},{"smiles":"C2(=CC=CC=1(CC(OC=12)(C)C))(CCl)","solvent":"CDCl3","nucleus":"1H","names":["7-(chloromethyl)-2,2-dimethyl-2,3-dihydro-1-benzofuran"],"ocl":{"idCode":"dk\\H`JBHRVYV{iEZBBJb@@","coordinates":"!BRGw~ota}mww`Foz??g~lis_}xFW|RJR["},"jcampURL":"./jcamp/163776.jdx","ranges":[{"from":1.3499999999999999,"to":1.45,"integration":6,"signals":[{"delta":1.4,"nbAtoms":6,"multiplicity":"s","atoms":[20,21,22,23,24,25],"diaIDs":["dg|HPLBYnHRVeug[eNjj@bBDhA~dHBIU@","dg|HPFBYRHR[fUnEYvhHHjJHhA~dHBIU@"]}]},{"from":2.8800000000000003,"to":2.98,"integration":2,"signals":[{"delta":2.93,"nbAtoms":2,"multiplicity":"s","atoms":[18,19],"diaIDs":["dg|HPLBYnHRVeug[eNjj@bBDhA~dHBIU@"]}]},{"from":4.46,"to":4.56,"integration":2,"signals":[{"delta":4.51,"nbAtoms":2,"multiplicity":"s","atoms":[13,14],"diaIDs":["dg|HPNBYfHRYeg^XUv@bJjH@_iB@bUP","dg|HPIBYVHrJIJIIFTt{@AUUD@Ota@QJh"]}]},{"from":6.65105,"to":6.78895,"integration":1,"signals":[{"delta":6.72,"nbAtoms":1,"multiplicity":"t","atoms":[16],"diaIDs":["dg|HPFBYnHrJJJQJpdr{TEPEQDT@RDADj`"],"js":[{"coupling":7.58,"multiplicity":"t"}]}]},{"from":6.9495249999999995,"to":7.109875,"integration":2,"signals":[{"delta":7.01,"nbAtoms":1,"multiplicity":"dd","atoms":[],"diaIDs":[],"js":[{"coupling":1.11,"multiplicity":"d"},{"coupling":7.27,"multiplicity":"d"}]},{"delta":7.05,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":7.9,"multiplicity":"d"}]}]}],"meta":{"mw":196.67622,"mf":"C11H13OCl","em":196.065492,"unsaturation":5}},{"smiles":"C2(=CC=CC=1(CC(OC=12)(C)C))(CNC)","solvent":"CDCl3","nucleus":"1H","names":["N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-N-methylamine","N-[(2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl)-methyl]-N-methylamin"],"ocl":{"idCode":"dg~H@CCIEEHhjbUKmATPU@@@","coordinates":"!B{vVlis\\B?k~Si?qHiInw__z@M?w~_s\\B?h@"},"jcampURL":"./jcamp/163782.jdx","ranges":[{"from":1.4,"to":1.5,"integration":6,"signals":[{"delta":1.45,"nbAtoms":6,"multiplicity":"m","atoms":[16,17,18,19,20,21],"diaIDs":["foAaB@K\\ALyEEDhbhbpWIPDQUTP@Ot``DRj@","foAaB@KLALyEEEHeXTQbmUATAUDHT@_iA@HeT","foAaB@KXALiKRzs{NJMUU@QPPQPA~dD@bUP"]}]},{"from":2.3600000000000003,"to":2.46,"integration":3,"signals":[{"delta":2.41,"nbAtoms":3,"multiplicity":"s","atoms":[28,29,30],"diaIDs":["foAaB@D\\ALiJlrmtmJMUAAEQ@@RB@QJh"]}]},{"from":2.9400000000000004,"to":3.04,"integration":2,"signals":[{"delta":2.99,"nbAtoms":2,"multiplicity":"s","atoms":[23,24],"diaIDs":["foAaB@KXALiKRzs{NJMUU@QPPQPA~dD@bUP"]}]},{"from":3.6700000000000004,"to":3.77,"integration":2,"signals":[{"delta":3.72,"nbAtoms":2,"multiplicity":"s","atoms":[14,15],"diaIDs":["foAaB@I\\ALiLrsjsAJu@QEUQ@@RB@QJh","foAaB@ERALiLkJnuFRu@AUUQ@@RB@QJh"]}]},{"from":6.71145,"to":6.84855,"integration":1,"signals":[{"delta":6.78,"nbAtoms":1,"multiplicity":"t","atoms":[26],"diaIDs":["foAaB@D\\ALiLmrmtmJMUAAEQPaPA~dD@bUP"],"js":[{"coupling":7.42,"multiplicity":"t"}]}]},{"from":6.9813125,"to":7.0986875000000005,"integration":2,"signals":[{"delta":7.04,"nbAtoms":2,"multiplicity":"d","atoms":[22,25],"diaIDs":["foAaB@KXALiKRzs{NJMUU@QPPQPA~dD@bUP","foAaB@D\\ALiLmrmtmJMUAAEQPaPA~dD@bUP"],"js":[{"coupling":6.95,"multiplicity":"d"}]}]}],"meta":{"mw":191.27298,"mf":"C12H17NO","em":191.131014,"unsaturation":5,"rn":"868755-46-8","mfcd":"MFCD08435850"}},{"smiles":"S1(C=C(C=C1Br)Br)","solvent":"CDCl3","nucleus":"1H","names":["2,4-dibromothiophene"],"ocl":{"idCode":"gOpLAbHH^HdrymMR@@","coordinates":"!BGqigd~U`Yzq??eLX"},"jcampURL":"./jcamp/163788.jdx","meta":{"mw":241.93388,"mf":"C4H2Br2S","em":239.824392,"unsaturation":null}},{"smiles":"C=1(C(O)=O)(C2(=C(C=CC=1)NC=C2))","solvent":"DMSO","nucleus":"1H","names":["1H-4-indolecarboxylic","acid","1H-4-indolecarboxylic acid"],"ocl":{"idCode":"dcnD@IADfyedUgV`HaH@@","coordinates":"!Bm?uw?Oy?jMugw_yo\\Ek~{w@eEuv\\Ap"},"jcampURL":"./jcamp/163794.jdx","ranges":[{"from":6.9027,"to":7.0173,"integration":1,"signals":[{"delta":6.96,"nbAtoms":1,"multiplicity":"ddd","atoms":[14],"diaIDs":["dk^D`AWPfTfUeYiiN@BihPA~dHBIU@"],"js":[{"coupling":3,"multiplicity":"d"},{"coupling":2.05,"multiplicity":"d"},{"coupling":0.79,"multiplicity":"d"}]}]},{"from":7.12,"to":7.22,"integration":1,"signals":[{"delta":7.17,"nbAtoms":1,"multiplicity":"m","atoms":[15],"diaIDs":["dk^D`Ec@fTenYYgUNf@bD`A~dHBIU@"]}]},{"from":7.4429,"to":7.5571,"integration":1,"signals":[{"delta":7.5,"nbAtoms":1,"multiplicity":"t","atoms":[18],"diaIDs":["dk^D`HtpfTfYWnIaVhDHZ@A~dHBIU@"],"js":[{"coupling":2.84,"multiplicity":"t"}]}]},{"from":7.58755,"to":7.7704625,"integration":2,"signals":[{"delta":7.65,"nbAtoms":1,"multiplicity":"dt","atoms":[17],"diaIDs":["dk^D`DtpfTfUUnJaVf`HX@A~dHBIU@"],"js":[{"coupling":0.95,"multiplicity":"t"},{"coupling":8.06,"multiplicity":"d"}]},{"delta":7.71,"nbAtoms":1,"multiplicity":"dd","atoms":[13],"diaIDs":["dk^D`MePfTfYYm[mN@`fd`A~dHBIU@"],"js":[{"coupling":7.42,"multiplicity":"d"},{"coupling":0.95,"multiplicity":"d"}]}]},{"from":11.35,"to":11.450000000000001,"integration":1,"signals":[{"delta":11.4,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]},{"from":12.53,"to":12.63,"integration":1,"signals":[{"delta":12.58,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]}],"meta":{"mw":161.15958,"mf":"C9H7NO2","em":161.047679,"unsaturation":7,"rn":"2124-55-2","mfcd":"MFCD00009739","mpLow":"207","mpHigh":"209"}},{"smiles":"C=1(C=O)(C2(=C(C=CC=1)NC=C2))","solvent":"DMSO","nucleus":"1H","names":["4-Formylindole"],"ocl":{"idCode":"dmNH@AAIYegiEV@bD`@","coordinates":"!BbGw~_vc]Yuw~[wCZ?f}pIQ]]gOl"},"jcampURL":"./jcamp/163800.jdx","ranges":[{"from":7.05,"to":7.1499999999999995,"integration":1,"signals":[{"delta":7.1,"nbAtoms":1,"multiplicity":"m","atoms":[13],"diaIDs":["dcnH`ATIeIeYUiiv@Bia@GzP`HeT"]}]},{"from":7.2700000000000005,"to":7.37,"integration":1,"signals":[{"delta":7.32,"nbAtoms":1,"multiplicity":"m","atoms":[14],"diaIDs":["dcnH`IPIeInYYEYvXBHR@GzP`HeT"]}]},{"from":7.55,"to":7.830075,"integration":3,"signals":[{"delta":7.6,"nbAtoms":1,"multiplicity":"m","atoms":[17],"diaIDs":["dcnH`HtIgHhhdmBSCMPHDp@Ota@QJh"]},{"delta":7.67,"nbAtoms":1,"multiplicity":"m","atoms":[16],"diaIDs":["dcnH`DtIgHhddeBUCMM@D`@Ota@QJh"]},{"delta":7.77,"nbAtoms":1,"multiplicity":"d","atoms":[12],"diaIDs":["dcnH`EdIeIfV][ev@`fR@GzP`HeT"],"js":[{"coupling":8.06,"multiplicity":"d"}]}]},{"from":10.139999999999999,"to":10.24,"integration":1,"signals":[{"delta":10.19,"nbAtoms":1,"multiplicity":"s","atoms":[11],"diaIDs":["dcnH`BtIgHhhdh\\p}LDDTb@Ota@QJh"]}]},{"from":11.549999999999999,"to":11.65,"integration":1,"signals":[{"delta":11.6,"nbAtoms":1,"multiplicity":"m","atoms":[15],"diaIDs":["dcnH`FtIeIfV]iiVdH`X@GzP`HeT"]}]}],"meta":{"mw":145.16058,"mf":"C9H7NO","em":145.052764,"unsaturation":7}},{"smiles":"C=1(CO)(C2(=C(C=CC=1)NC=C2))","solvent":"CDCl3","nucleus":"1H","names":["1H-indol-4-ylmethanol"],"ocl":{"idCode":"dmNH@AAIYegiEZ@bD`@","coordinates":"!BbGw~_vc]Yuw~[wCZ?f}pIQ]]gOl"},"jcampURL":"./jcamp/163807.jdx","meta":{"mw":147.17646,"mf":"C9H9NO","em":147.068414,"unsaturation":6}},{"smiles":"S1(C(=CC(C)=C1(Br))C(=O)OC)","solvent":"CDCl3","nucleus":"1H","names":["methyl","5-bromo-4-methyl-2-thiophenecarboxylate"],"ocl":{"idCode":"dmtDPAdLQ@cHheDYbjfjZP@","coordinates":"!BGqigd~U`Yzq??bpXGvVYwwmTGvT"},"jcampURL":"./jcamp/163813.jdx","ranges":[{"from":2.1500000000000004,"to":2.25,"integration":3,"signals":[{"delta":2.2,"nbAtoms":3,"multiplicity":"s","atoms":[12,13,14],"diaIDs":["dcLDpITIflQ`cHeEDULwTuLu@C}HPDRj@"]}]},{"from":3.81,"to":3.9099999999999997,"integration":3,"signals":[{"delta":3.86,"nbAtoms":3,"multiplicity":"s","atoms":[15,16,17],"diaIDs":["dcLDpDHIe`a\\QIVyUFZffjPA~dHBIU@"]}]},{"from":7.430000000000001,"to":7.53,"integration":1,"signals":[{"delta":7.48,"nbAtoms":1,"multiplicity":"s","atoms":[11],"diaIDs":["dcLDpAdId`a\\SHhhihbSSTsU@C}HPDRj@"]}]}],"meta":{"mw":235.10058,"mf":"C7H7O2BrS","em":233.935011,"unsaturation":null}},{"smiles":"S1(C(Br)=C(N=C1C=2(C=CC=CC=2))C)","solvent":"CDCl3","nucleus":"1H","names":["5-bromo-4-methyl-2-phenyl-1,3-thiazole","5-Brom-4-methyl-2-phenyl-1,3-thiazol"],"ocl":{"idCode":"dk^@PJCDPHrJIQFIHjtzZh@D@@","coordinates":"!BXAhXd~i`FJp@?eLXXFVDUF[_XFW`yZ[_"},"jcampURL":"./jcamp/163819.jdx","meta":{"mw":254.15052,"mf":"C10H8NBrS","em":252.95608,"unsaturation":null,"rn":"28771-82-6","mfcd":"MFCD04974049","mpLow":"60"}},{"smiles":"C1(COCCC1(C(O)=O))","solvent":"DMSO","nucleus":"1H","names":["tetrahydro-2H-pyran-4-carboxylic","acid","tetrahydro-2H-pyran-4-carboxylic acid","Tetrahydro-2H-pyran-4-carbonsäure"],"ocl":{"idCode":"didL@@PTfyWaZjj@@","coordinates":"!BMwtw?@F?ROtw_Wz??g|woP"},"jcampURL":"./jcamp/163825.jdx","meta":{"mw":130.1424,"mf":"C6H10O3","em":130.062995,"unsaturation":2,"rn":"5337-03-1","mfcd":"MFCD00031016","mpLow":"87","mpHigh":"89","bpLow":"115","bpPressure":20}},{"smiles":"C1(COCCC1(C(Cl)=O))","solvent":"CDCl3","nucleus":"1H","names":["tetrahydro-2H-pyran-4-carbonyl","chloride","tetrahydro-2H-pyran-4-carbonyl chloride","Tetrahydro-2H-pyran-4-carbonylchlorid"],"ocl":{"idCode":"didD`DDHaInUxYjj`@","coordinates":"!BbGvH@oy?bOvw?_y??g~w_P"},"jcampURL":"./jcamp/163831.jdx","ranges":[{"from":1.9599999999999997,"to":2.0599999999999996,"integration":1,"signals":[{"delta":2.01,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":2.8624750000000003,"to":3.037525,"integration":1,"signals":[{"delta":2.95,"nbAtoms":1,"multiplicity":"tt","atoms":[9],"diaIDs":["deTDPFDIghaIfVVfjjZRJDHA~dHBIU@"],"js":[{"coupling":4.11,"multiplicity":"t"},{"coupling":10.9,"multiplicity":"t"}]}]},{"from":3.3380125,"to":3.5019875,"integration":1,"signals":[{"delta":3.42,"nbAtoms":1,"multiplicity":"td","atoms":[],"diaIDs":[],"js":[{"coupling":2.53,"multiplicity":"d"},{"coupling":11.53,"multiplicity":"t"}]}]},{"from":3.93,"to":4.03,"integration":1,"signals":[{"delta":3.98,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]}],"meta":{"mw":148.58846,"mf":"C6H9O2Cl","em":148.029107,"unsaturation":2,"rn":"40191-32-0","mfcd":"MFCD06200863","bpLow":"50","bpHigh":52,"bpPressure":1}},{"smiles":"C1(C(CCOC1)CBr)","solvent":"CDCl3","nucleus":"1H","names":["4-(Bromomethyl)tetrahydropyran","4-(Brommethyl)-tetrahydropyran"],"ocl":{"idCode":"daDH`NCDRVU[jjj@@","coordinates":"!BbOw~_xc}m?w~_?y?mwt"},"jcampURL":"./jcamp/163837.jdx","meta":{"mw":179.05634,"mf":"C6H11OBr","em":177.999326,"unsaturation":1,"rn":"125552-89-8","mfcd":"MFCD03788561","bpLow":"88","bpHigh":90,"bpPressure":22}},{"smiles":"C1(C(CCOC1)CN)","solvent":"CDCl3","nucleus":"1H","names":["1-Tetrahydro-2H-pyran-4-ylmethanamine","1-tetrahydro-2H-pyran-4-ylmethanamine","4-Aminomethyltetrahydropyran","1-Tetrahydro-2H-pyran-4-ylmethanamin"],"ocl":{"idCode":"daFH@NAJUtjjjh@@","coordinates":"!BRHHw`ox@?`@w?Ox@mpH"},"jcampURL":"./jcamp/163843.jdx","meta":{"mw":115.17522,"mf":"C6H13NO","em":115.099714,"unsaturation":1,"rn":"130290-79-8","mfcd":"MFCD02179435","bpLow":"75","bpHigh":76,"bpPressure":18,"ndLow":1.464,"ndHigh":"1.466"}},{"smiles":"C1(OCCC(C1)CI)","solvent":"CDCl3","nucleus":"1H","names":["4-(iodomethyl)tetrahydro-2H-pyran","4-(Iodmethyl)-tetrahydro-2H-pyran"],"ocl":{"idCode":"daDH`NBlRVU[jjj@@","coordinates":"!BJGtA_y^]JLO~_pF?jDL"},"jcampURL":"./jcamp/163850.jdx","meta":{"mw":226.05234,"mf":"C6H11OI","em":225.985463,"unsaturation":1,"rn":"101691-94-5","mfcd":"MFCD06410724"}},{"smiles":"C=2(C(CN)=CC=C(N1(CCN(C(OC(C)(C)C)=O)CC1))C=2)","solvent":"CDCl3","nucleus":"1H","names":["tert-butyl","4-[4-(aminomethyl)phenyl]tetrahydro-1(2H)-pyrazinecarboxylate","tert-butyl 4-[4-(aminomethyl)phenyl]tetrahydro-1(2H)-pyrazinecarboxylate","4-[4-(Aminomethyl)-phenyl]-tetrahydro-1(2H)-pyrazincarbonsäure-tert.-butylester"],"ocl":{"idCode":"fjmp`@LFJAFQQJJQJyQIYZMEKUUUT@EP@@","coordinates":"!B`W~H?[\\}RHHAos_|rGu~PDF?]{vwoS_|ittA_s]|msuw_S\\BmwwW?@"},"jcampURL":"./jcamp/163856.jdx","meta":{"mw":291.3935,"mf":"C16H25N3O2","em":291.194677,"unsaturation":6,"rn":"852180-47-3","mfcd":"MFCD03791213","mpLow":"83","mpHigh":"87"}},{"smiles":"B3(C=2(C=CC(N1(CCN(CC1)C(OC(C)(C)C)=O))=CC=2))(OC(C)(C)C(C)(C)O3)","solvent":"CDCl3","nucleus":"1H","names":["tert-butyl","4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]tetrahydro-1(2H)-pyrazinecarboxylate","tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]tetrahydro-1(2H)-pyrazinecarboxylate","4-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-phenyl]-piperazincarbonsäure-tert.-butylester"],"ocl":{"idCode":"fcoPR@LF@`m\\tFQQJJQJyQIYQIQSQhi[ujjjj@BjjjH@@","coordinates":"!Br@IHoPF@r@Hh?K]BrKtAPOd_@X@A@C^BwgBw`dc|@XBA@Ba|@PAXsF]lE^BZxJAyafCoqXW`"},"jcampURL":"./jcamp/163862.jdx","meta":{"mw":388.31402,"mf":"C21H33N2O4B","em":388.253338,"unsaturation":null,"rn":"470478-90-1","mfcd":"MFCD06411544","mpLow":"157","mpHigh":"159"}},{"smiles":"C=2(N1(CCCC1))(C=CC(C=O)=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["4-(1-pyrrolidinyl)benzaldehyde"],"ocl":{"idCode":"dk^H@AAIYWYV{SX@JjH@@","coordinates":"!BRGuH@ha}?`AH@d`B?`AH@dz@LDt`imRD"},"jcampURL":"./jcamp/163868.jdx","ranges":[{"from":1.9999999999999998,"to":2.0999999999999996,"integration":4,"signals":[{"delta":2.05,"nbAtoms":4,"multiplicity":"m","atoms":[22,23,24,25],"diaIDs":["dg~H`BlIeIe^UtjWZj`@fHb`GzP`HeT","dg~H`DlIgHhheBeeSKmUP@SDQPC}HPDRj@"]}]},{"from":3.3400000000000003,"to":3.44,"integration":4,"signals":[{"delta":3.39,"nbAtoms":4,"multiplicity":"m","atoms":[18,19,20,21],"diaIDs":["dg~H`DlIgHhheBeeSKmUP@SDQPC}HPDRj@","dg~H`BlIeIe^UtjWZj`@fHb`GzP`HeT"]}]},{"from":6.5089375,"to":6.6310625000000005,"integration":2,"signals":[{"delta":6.57,"nbAtoms":2,"multiplicity":"d","atoms":[16,17],"diaIDs":["dg~H`BlIeIfVU]itxHJJd`A~dHBIU@","dg~H`IPIeInUvWaNy`@jh`A~dHBIU@"],"js":[{"coupling":8.85,"multiplicity":"d"}]}]},{"from":7.67,"to":7.77,"integration":2,"signals":[{"delta":7.72,"nbAtoms":2,"multiplicity":"m","atoms":[14,15],"diaIDs":["dg~H`IDIgHhhddXdwG\\A@uTP@RDADj`"]}]},{"from":9.67,"to":9.770000000000001,"integration":1,"signals":[{"delta":9.72,"nbAtoms":1,"multiplicity":"s","atoms":[13],"diaIDs":["dg~H`BlIeIfVU]itxHJJd`A~dHBIU@"]}]}],"meta":{"mw":175.23022,"mf":"C11H13NO","em":175.099714,"unsaturation":6}},{"smiles":"N1(CCCC1)(C=2(C=CC(=CC=2)Br))","solvent":"CDCl3","nucleus":"1H","names":["1-(4-bromophenyl)pyrrolidine","1-(4-Bromphenyl)-pyrrolidin"],"ocl":{"idCode":"dcn@`NCDRYWYZY]`@jh`@","coordinates":"!BR@JH__x@b@IH@ox@ROs`YPF@kIc`F`"},"jcampURL":"./jcamp/163874.jdx","ranges":[{"from":1.95,"to":2.05,"integration":4,"signals":[{"delta":2,"nbAtoms":4,"multiplicity":"m","atoms":[20,21,22,23],"diaIDs":["dk^@PABYKDRYg^UntxHBjb@GzP`HeT","dk^@PBBYWDRYeeUitxHJJb@GzP`HeT"]}]},{"from":3.1900000000000004,"to":3.29,"integration":4,"signals":[{"delta":3.24,"nbAtoms":4,"multiplicity":"m","atoms":[16,17,18,19],"diaIDs":["dk^@PBBYODRYWe\\jWZj`@hbJ@_iB@bUP","dk^@PDBYODrJJIPiZfWZj`@hbJ@_iB@bUP"]}]},{"from":6.37,"to":6.47,"integration":2,"signals":[{"delta":6.42,"nbAtoms":2,"multiplicity":"m","atoms":[14,15],"diaIDs":["dk^@PBBYODRYWe\\jWZj`@hbJ@_iB@bUP"]}]},{"from":7.23,"to":7.33,"integration":2,"signals":[{"delta":7.28,"nbAtoms":2,"multiplicity":"m","atoms":[12,13],"diaIDs":["dk^@PDBYODrJJIPiZfWZj`@hbJ@_iB@bUP"]}]}],"meta":{"mw":226.11628,"mf":"C10H12NBr","em":225.01531,"unsaturation":5,"rn":"22090-26-2","mfcd":"MFCD04112480","mpLow":"105","mpHigh":"106"}},{"smiles":"C=2(N1(CCCC1))(C=CC(C#N)=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["4-(1-pyrrolidinyl)benzonitrile","4-(1-Pyrrolidinyl)-benzonitril"],"ocl":{"idCode":"dk]@@@EIYWYV{Sx@JjH@@","coordinates":"!BR@IH@ha}?`AH@d`B?`AH@dz@LDt`imRD"},"jcampURL":"./jcamp/163880.jdx","meta":{"mw":172.23028,"mf":"C11H12N2","em":172.100048,"unsaturation":7,"rn":"10282-30-1","mfcd":"MFCD07368512","mpLow":"200","bpLow":"117","bpPressure":0.1}},{"smiles":"C=2(N1(CCCC1))(C=CC(C(=O)OC)=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["methyl","4-pyrrolidin-1-ylbenzoate","methyl 4-pyrrolidin-1-ylbenzoate","4-Pyrrolidin-1-ylbenzoesäuremethylester"],"ocl":{"idCode":"foA``@E@PdrvnrbeYsT@EUD@@","coordinates":"!B?h@w@d`BMwvH__x@R@IH@ox@R@IN`CAMHJ[Ta@"},"jcampURL":"./jcamp/163886.jdx","ranges":[{"from":1.9799999999999998,"to":2.0799999999999996,"integration":4,"signals":[{"delta":2.03,"nbAtoms":4,"multiplicity":"m","atoms":[26,27,28,29],"diaIDs":["f`q`b@DV\\BYrJJIPiYSTXkUUP@STPaPA~dD@bUP","f`q`b@MHHBYRUnUvVRg^jX@JjH@GzPPBIU@"]}]},{"from":3.3000000000000003,"to":3.4,"integration":4,"signals":[{"delta":3.35,"nbAtoms":4,"multiplicity":"m","atoms":[22,23,24,25],"diaIDs":["f`q`b@BV\\BYRYWe]leEZjj@BZbDJ@Ot``DRj@","f`q`b@DV\\BYrJJIPiYSTXkUUP@STPaPA~dD@bUP"]}]},{"from":3.8000000000000003,"to":3.9,"integration":3,"signals":[{"delta":3.85,"nbAtoms":3,"multiplicity":"s","atoms":[15,16,17],"diaIDs":["f`q`b@BV\\BYrJJIQIKRlehtDEESQ@@RB@QJh","f`q`b@E\\DBYRYee~udg^``XjjH@GzPPBIU@"]}]},{"from":6.45,"to":6.55,"integration":2,"signals":[{"delta":6.5,"nbAtoms":2,"multiplicity":"m","atoms":[20,21],"diaIDs":["f`q`b@DV\\BYrJJIPiYSTXkUUP@STPaPA~dD@bUP","f`q`b@BV\\BYRYWe]leEZjj@BZbDJ@Ot``DRj@"]}]},{"from":7.8500000000000005,"to":7.95,"integration":2,"signals":[{"delta":7.9,"nbAtoms":2,"multiplicity":"m","atoms":[18,19],"diaIDs":["f`q`b@BV\\BYrJJIQIKRlehtDEESQ@@RB@QJh","f`q`b@DV\\BYrJJIPiYSTXkUUP@STPaPA~dD@bUP"]}]}],"meta":{"mw":205.2561,"mf":"C12H15NO2","em":205.110279,"unsaturation":6,"rn":"129414-26-2","mfcd":"MFCD00731259","mpLow":"141","mpHigh":"143"}},{"smiles":"C=2(C=CC(B1(OC(C(O1)(C)C)(C)C))=CC=2)(N3(CCCC3))","solvent":"CDCl3","nucleus":"1H","names":["1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine"],"ocl":{"idCode":"fbm`b@O@Xb`rQRJJVEKJIXYYr\\uUU@AUTP@@","coordinates":"!BJ{lpSPHw~RB_~SF?R@JdFql[bGw~@D`BR@K~@D`BSh@pSRBfuHP"},"jcampURL":"./jcamp/163892.jdx","ranges":[{"from":1.28,"to":1.3800000000000001,"integration":12,"signals":[{"delta":1.33,"nbAtoms":12,"multiplicity":"s","atoms":[20,21,22,23,24,25,26,27,28,29,30,31],"diaIDs":["fj}`a@BV\\BYUPYEEDhdehThhrVc^CAAQUUUQP@Ot``DRj@","fj}`a@EBdBYiPILrlzsLkNZMdlAAUUUUE@@RB@QJh","fj}`a@DV\\BYMPYEEDhTlhdhiQbm^CUT@EUUTTHT@_iA@HeT","fj}`a@BV\\BYMPILkrnrlqJJuxMUP@UUUQPaPA~dD@bUP"]}]},{"from":1.95,"to":2.05,"integration":4,"signals":[{"delta":2,"nbAtoms":4,"multiplicity":"m","atoms":[40,41,42,43],"diaIDs":["fj}`a@@xxBYYPYDiDiMXdlhdscoYKUUU@AUTTDT@_iA@HeT"]}]},{"from":3.2600000000000002,"to":3.36,"integration":4,"signals":[{"delta":3.31,"nbAtoms":4,"multiplicity":"m","atoms":[36,37,38,39],"diaIDs":["fj}`a@@xxBYYPYDiDiMXdlhdscoYKUUU@AUTTDT@_iA@HeT"]}]},{"from":6.4791375,"to":6.6008625,"integration":2,"signals":[{"delta":6.54,"nbAtoms":2,"multiplicity":"d","atoms":[34,35],"diaIDs":["fj}`a@@xxBYYPYDiDiMXdlhdscoYKUUU@AUTTDT@_iA@HeT"],"js":[{"coupling":8.69,"multiplicity":"d"}]}]},{"from":7.6091375,"to":7.7308625,"integration":2,"signals":[{"delta":7.67,"nbAtoms":2,"multiplicity":"d","atoms":[32,33],"diaIDs":["fj}`a@@xxBYYPYDiDiMXdlhdscoYKUUU@AUTTDT@_iA@HeT"],"js":[{"coupling":8.69,"multiplicity":"d"}]}]}],"meta":{"mw":273.18256,"mf":"C16H24NO2B","em":273.190009,"unsaturation":null}},{"smiles":"C=2(N1(CCCC1))(C=CC(CNC)=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-(4-pyrrolidin-1-ylbenzyl)amine"],"ocl":{"idCode":"dg}@@@OIHhdd\\dwRmPTAU@@@","coordinates":"!BmwuN@MAM?g|w@lBfUHRw_[]}mpJw_[\\Bmwt"},"jcampURL":"./jcamp/163898.jdx","ranges":[{"from":1.94,"to":2.04,"integration":4,"signals":[{"delta":1.99,"nbAtoms":4,"multiplicity":"m","atoms":[20,21,22,23],"diaIDs":["foAPB@HJALiL|klhiV]U@AUQ@@RB@QJh","foAPB@DVALyEEDhTleQbmUU@AUDHT@_iA@HeT","foAPB@BVALiLkrniJJuUT@ETPaPA~dD@bUP"]}]},{"from":2.43,"to":2.53,"integration":3,"signals":[{"delta":2.48,"nbAtoms":3,"multiplicity":"s","atoms":[29,30,31],"diaIDs":["foAPB@DJALiJlklhiV]U@AUQ@@RB@QJh"]}]},{"from":3.21,"to":3.3099999999999996,"integration":4,"signals":[{"delta":3.26,"nbAtoms":4,"multiplicity":"m","atoms":[14,15,16,17],"diaIDs":["foAPB@BVALyEEDhdebrVcPPTUTP@Ot``DRj@","foAPB@ARALiLrkmkNV]@PUUQ@@RB@QJh"]}]},{"from":3.6500000000000004,"to":3.75,"integration":2,"signals":[{"delta":3.7,"nbAtoms":2,"multiplicity":"s","atoms":[26,27],"diaIDs":["foAPB@BVALiLkrniJJuUT@ETPaPA~dD@bUP","foAPB@DVALyEEDhTleQbmUU@AUDHT@_iA@HeT"]}]},{"from":6.4893374999999995,"to":6.6106625,"integration":2,"signals":[{"delta":6.55,"nbAtoms":2,"multiplicity":"d","atoms":[18,19],"diaIDs":["foAPB@DJALiLmklhiV]U@AUQPaPA~dD@bUP"],"js":[{"coupling":8.53,"multiplicity":"d"}]}]},{"from":7.1293375,"to":7.250662500000001,"integration":2,"signals":[{"delta":7.19,"nbAtoms":2,"multiplicity":"d","atoms":[24,25],"diaIDs":["foAPB@BVALiLkrniJJuUT@ETPaPA~dD@bUP"],"js":[{"coupling":8.53,"multiplicity":"d"}]}]}],"meta":{"mw":190.28892,"mf":"C12H18N2","em":190.146998,"unsaturation":5}},{"smiles":"C2(=CC=C(C=1(ON=C(C=1)C=O))C=C2)","solvent":"CDCl3","nucleus":"1H","names":["5-phenylisoxazole-3-carbaldehyde"],"ocl":{"idCode":"dk^D@LBdeevUimMff@B@@","coordinates":"!B`@{LizT_@G{hD~h_XJWFwpPTXJU`iXPT"},"jcampURL":"./jcamp/163904.jdx","meta":{"mw":173.17058,"mf":"C10H7NO2","em":173.047679,"unsaturation":8}},{"smiles":"C2(=CC=C(C=1(ON=C(C=1)CCl))C=C2)","solvent":"CDCl3","nucleus":"1H","names":["3-(chloromethyl)-5-phenylisoxazole","3-(Chlormethyl)-5-phenylisoxazol"],"ocl":{"idCode":"dk^H`LhHaIY]eZ[Sii`@`@@","coordinates":"!B@DxlY~T_@OxXdqh_XFTfOpRTXFU`YXRT"},"jcampURL":"./jcamp/163910.jdx","meta":{"mw":193.63252,"mf":"C10H8NOCl","em":193.029441,"unsaturation":7,"rn":"14731-10-3","mfcd":"MFCD01444154","mpLow":"48","mpHigh":"49"}},{"smiles":"C=2(C=CC(C=1(ON=C(C=1)CNC))=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-[(5-phenylisoxazol-3-yl)methyl]amine"],"ocl":{"idCode":"dg}H@HdDiY[U\\k[ifBBH@@","coordinates":"!BY|shKAj`XAUehIMhic?xUG|qXNV`yYOh~EP"},"jcampURL":"./jcamp/163916.jdx","meta":{"mw":188.22928,"mf":"C11H12N2O","em":188.094963,"unsaturation":7}},{"smiles":"S1(C(=CC(=C1)C)C=O)","solvent":"CDCl3","nucleus":"1H","names":["4-methylthiophene-2-carboxaldehyde"],"ocl":{"idCode":"daDH`F@HRf]rjYZ@@","coordinates":"!BuxsHcFh@oqTU@H_dcL`"},"jcampURL":"./jcamp/163922.jdx","meta":{"mw":126.17864,"mf":"C6H6OS","em":126.013935,"unsaturation":null}},{"smiles":"S1(C=C(C)C=C1(CNC))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl(4-methylthien-2-yl)methylamine","N-Methyl-(4-methylthien-2-yl)-methylamin"],"ocl":{"idCode":"dif@`F@HRf]\\jfZh@@","coordinates":"!BUxsHcFh@_yTU@D]dcLb?EP"},"jcampURL":"./jcamp/163928.jdx","meta":{"mw":141.23734,"mf":"C7H11NS","em":141.061219,"unsaturation":null,"rn":"886851-27-0","mfcd":"MFCD08435851"}},{"smiles":"C1(CN(C(=O)OC(C)(C)C)CCC1C=2(SC=C(C=O)N=2))","solvent":"CDCl3","nucleus":"1H","names":["tert-butyl","4-(4-formyl-1,3-thiazol-2-yl)tetrahydro-1(2H)-pyridinecarboxylate","tert-butyl 4-(4-formyl-1,3-thiazol-2-yl)tetrahydro-1(2H)-pyridinecarboxylate","4-(4-Formyl-1,3-thiazol-2-yl)-piperidin-1-carbonsäure-tert.-butlyester"],"ocl":{"idCode":"fbuQb@LFt{p@cIEEhddbieIbbcTsUSSUU@@@","coordinates":"!BjNrgCDT`hEWJXK`tEk?cZJCUhEU?dYZ?hIVVo{cTXIUxuNZ?P@T"},"jcampURL":"./jcamp/163934.jdx","meta":{"mw":296.3898,"mf":"C14H20N2O3S","em":296.119463,"unsaturation":null,"rn":"869901-02-0","mfcd":"MFCD06658981","mpLow":"91","mpHigh":"93"}},{"smiles":"C1(CN(CCC1C2(=NC(C(OCC)=O)=CS2))C(=O)OC(C)(C)C)","solvent":"CDCl3","nucleus":"1H","names":["tert-butyl","4-[4-(ethoxycarbonyl)-1,3-thiazol-2-yl]tetrahydro-1(2H)-pyridinecarboxylate","tert-butyl 4-[4-(ethoxycarbonyl)-1,3-thiazol-2-yl]tetrahydro-1(2H)-pyridinecarboxylate","4-[4-(Ethoxycarbonyl)-1,3-thiazol-2-yl]-tetrahydro-1-(2H)-pyridincarbonsäure-tert.-butylester"],"ocl":{"idCode":"fncPR@LVtZJPAFRJKQIJHiJERXhjuLuTuTuUP@@","coordinates":"!BZNpgcDT`XETjxK`tec?cZFCUXETRlK~Qek}mSz@U_yFVowcTxIWxMNX?p@T"},"jcampURL":"./jcamp/163940.jdx","meta":{"mw":340.44256,"mf":"C16H24N2O4S","em":340.145678,"unsaturation":null,"rn":"365413-31-6","mfcd":"MFCD06659069","mpLow":"71","mpHigh":"73"}},{"smiles":"C1(CN(CCC1C=2(SC=C(CNC)N=2))C(=O)OC(C)(C)C)","solvent":"CDCl3","nucleus":"1H","names":["tert-butyl","4-{4-[(methylamino)methyl]-1,3-thiazol-2-yl}piperidine-1-carboxylate"],"ocl":{"idCode":"fjmpb@LZMxH@aJYyU]{ZqQQjYjjjZjh@@","coordinates":"!BjNrgCDT`hEWJXK`tEk?cZJCUhEU?dYZ?xzb`eYZ?nMQ`eWcTyk}@AP"},"jcampURL":"./jcamp/163946.jdx","ranges":[{"from":1.41,"to":1.51,"integration":9,"signals":[{"delta":1.46,"nbAtoms":9,"multiplicity":"s","atoms":[37,38,39,40,41,42,43,44,45],"diaIDs":["ff}pa@AAKc`IgpQdRdQfbRrbVRMZJZjfjjfji@A~dD@bUP","ff}pa@DT\\FHIdPPdjroJ{[WAV]URuUTuUP@Ot``DRj@"]}]},{"from":2.41,"to":2.51,"integration":3,"signals":[{"delta":2.46,"nbAtoms":3,"multiplicity":"s","atoms":[34,35,36],"diaIDs":["ff}pa@AAKc`IgpQdRdQfbRrbVRMZJZjfjjfji@A~dD@bUP"]}]},{"from":3.7800000000000002,"to":3.88,"integration":2,"signals":[{"delta":3.83,"nbAtoms":2,"multiplicity":"s","atoms":[27,28],"diaIDs":["ff}pa@FBcYpIg`PdsKJo^mKIZMUUMTuUUJHTHH@RB@QJh","ff}pa@FBcYpIg`PdsKJo^mKIZMUUMTuUUJHTHh@RB@QJh"]}]},{"from":6.94,"to":7.04,"integration":1,"signals":[{"delta":6.99,"nbAtoms":1,"multiplicity":"s","atoms":[21],"diaIDs":["ff}pa@FBcYpIg`PdsKJo^mKIZMUUMTuUUJHTHH@RB@QJh"]}]}],"meta":{"mw":311.4485,"mf":"C15H25N3O2S","em":311.166747,"unsaturation":null}},{"smiles":"C=1(C=NC=2(SC(=CC=2(N=1))C=O))","solvent":"CDCl3","nucleus":"1H","names":["thieno[2,3-b]pyrazine-6-carbaldehyde"],"ocl":{"idCode":"dmMH`LFPBDifWRhUhFAH@@","coordinates":"!BZDrWs@BYE\\@ZpE|UeGbT^Ie?ER@"},"jcampURL":"./jcamp/163952.jdx","meta":{"mw":164.18776,"mf":"C7H4N2OS","em":164.004433,"unsaturation":null}},{"smiles":"N1(N=C(C(C=O)=C1(C))C)(C(=O)OC(C)(C)C)","solvent":"CDCl3","nucleus":"1H","names":["tert-butyl","4-formyl-3,5-dimethyl-1H-pyrazole-1-carboxylate"],"ocl":{"idCode":"f`aQ`@LT@cvQQJJQJUEVfjjejX@@","coordinates":"!BbOrH?_x@bOpXkF^lbOw~@@U_yVCjXA}eKAaSFK|q"},"jcampURL":"./jcamp/163958.jdx","ranges":[{"from":1.6099999999999999,"to":1.71,"integration":9,"signals":[{"delta":1.66,"nbAtoms":9,"multiplicity":"s","atoms":[16,17,18,19,20,21,22,23,24],"diaIDs":["fhqQb@LTUhpIgHeDhdeJiJLiijVjh@GzPPBIU@","fhqQb@FBQhpIgHihhh]LiFBfejfjh@GzPPBIU@","fhqQb@LTdhpIgHeEEMDlYJ\\jZiijd@GzPPBIU@","fhqQb@ARqpHIgHeHcMDhd]FjjZejX@GzPPBIU@"]}]},{"from":9.979999999999999,"to":10.08,"integration":1,"signals":[{"delta":10.03,"nbAtoms":1,"multiplicity":"s","atoms":[31],"diaIDs":["fhqQb@ARqpHIgHeHcMDhd]FjjZejX@GzPPBIU@"]}]}],"meta":{"mw":224.25904,"mf":"C11H16N2O3","em":224.116093,"unsaturation":5}},{"smiles":"N1(N=C(C(I)=C1(C))C)(C(OC(C)(C)C)=O)","solvent":"CDCl3","nucleus":"1H","names":["tert-butyl","4-iodo-3,5-dimethyl-1H-pyrazole-1-carboxylate","tert-butyl 4-iodo-3,5-dimethyl-1H-pyrazole-1-carboxylate","4-Iod-3,5-dimethyl-1H-pyrazol-1-carbonsäure-tert.-butylester"],"ocl":{"idCode":"do}D`BZUBlrJJJGSJPfiZijj@@","coordinates":"!BkJ\\@?nT_fa}lfA`S{zW~o{]}bGuH@da}?hCygp"},"jcampURL":"./jcamp/163964.jdx","meta":{"mw":322.1411,"mf":"C10H15N2O2I","em":322.017826,"unsaturation":4,"rn":"857283-71-7","mfcd":"MFCD08271887","mpLow":"56","mpHigh":"58"}},{"smiles":"C=1(C(=CN2(C=CN=C2(C=1)))CN)","solvent":"CDCl3","nucleus":"1H","names":["imidazo[1,2-a]pyridin-6-ylmethylamine"],"ocl":{"idCode":"dmO@@@qTie_\\kaZfVj@@","coordinates":"!BGvhlFGx@M{vSFC_|u?pw_S_|M{t"},"jcampURL":"./jcamp/163970.jdx","meta":{"mw":147.18046,"mf":"C8H9N3","em":147.079647,"unsaturation":6}},{"smiles":"C=1(C(=CN2(C=CN=C2(C=1)))CNC)","solvent":"CDCl3","nucleus":"1H","names":["N-(imidazo[1,2-a]pyridin-6-ylmethyl)-N-methylamine","N-(Imidazo[1,2-a]pyridin-6-ylmethyl)-N-methylamin"],"ocl":{"idCode":"dco@@@qTie_WJxViejh@@","coordinates":"!B{vkLfGx@mwvSzK^BMpHw_S^BMwtw``"},"jcampURL":"./jcamp/163976.jdx","meta":{"mw":161.20734,"mf":"C9H11N3","em":161.095297,"unsaturation":6,"rn":"864068-82-6","mfcd":"MFCD08271888"}},{"smiles":"C12(=CC(Br)=CC=C2(SC=C1CN))","solvent":"CDCl3","nucleus":"1H","names":["(5-bromo-3-benzo[b]thienyl)methylamine"],"ocl":{"idCode":"dcn@PMCDDHrJIJYPtps@ASQ@@","coordinates":"!Brwo_iniorwlk^qio_pDgTrWoTu`?\\P"},"jcampURL":"./jcamp/163982.jdx","meta":{"mw":242.13952,"mf":"C9H8NBrS","em":240.95608,"unsaturation":null}},{"smiles":"C=2(C=CC(=CC=2(N1(CCOCC1)))CN)","solvent":"CDCl3","nucleus":"1H","names":["(3-morpholinophenyl)methylamine"],"ocl":{"idCode":"dg}H@JlLdRVTRTITnuU@AT@@","coordinates":"!B@[|w?C^}mwtw?C]}MpK~_{]}Mww~_s\\BMwt"},"jcampURL":"./jcamp/163988.jdx","meta":{"mw":192.26104,"mf":"C11H16N2O","em":192.126263,"unsaturation":5}},{"smiles":"C=1(C=C(C=CC=1N2(CCCCC2))N=C=O)","solvent":"CDCl3","nucleus":"1H","names":["1-(4-isocyanatophenyl)piperidine"],"ocl":{"idCode":"foAQ@@DR@dkJ{J|EYrp@UUD@@","coordinates":"!BBHIH@pbBo`BH@pbBB@JH@p`B?`AH@x`BB@JH?P"},"jcampURL":"./jcamp/163994.jdx","meta":{"mw":202.25616,"mf":"C12H14N2O","em":202.110613,"unsaturation":7}},{"smiles":"C2(C=1(C=CC(C(=O)O)=CC=1))(=CC=CO2)","solvent":"DMSO","nucleus":"1H","names":["4-(2-furyl)benzoic","acid","4-(2-furyl)benzoic acid","4-(2-Furyl)-benzoesäure"],"ocl":{"idCode":"dg|L@@QTfyWY^D{Z@Bfa@@","coordinates":"!B?hBw?Hc|bOu~@Dc|bHHA`H`BtLuN`ERDpJX"},"jcampURL":"./jcamp/164000.jdx","meta":{"mw":188.18152,"mf":"C11H8O3","em":188.047345,"unsaturation":8,"rn":"35461-98-4","mfcd":"MFCD04039073","mpLow":"231","mpHigh":"232"}},{"smiles":"C2(C=1(C=CC(C(=O)Cl)=CC=1))(=CC=CO2)","solvent":"CDCl3","nucleus":"1H","names":["4-(2-furyl)benzoyl","chloride"],"ocl":{"idCode":"dg|D`DTHaInUvWaNy`@ihP@","coordinates":"!BRGw~ox`BbGu~@D`Bb@HA`Hc|LBwN`ERDpJX"},"jcampURL":"./jcamp/164006.jdx","meta":{"mw":206.62758,"mf":"C11H7O2Cl","em":206.013457,"unsaturation":8}},{"smiles":"C(C=1(C=CC(=CC=1)N))(=O)C","solvent":"CDCl3","nucleus":"1H","names":["1-(4-aminophenyl)ethan-1-one"],"ocl":{"idCode":"deVH@IAIfu~Eh@H@@","coordinates":"!B@[}H@s]}?g}H@da}RGuH@da}"},"jcampURL":"./jcamp/164023.jdx","meta":{"mw":135.16546,"mf":"C8H9NO","em":135.068414,"unsaturation":5}},{"smiles":"C(C(=O)O)(OC=1(C=CC(=CC=1)Cl))(C)C","solvent":"CDCl3","nucleus":"1H","names":["2-(4-chlorophenoxy)-2-methylpropanoic","acid"],"ocl":{"idCode":"dg\\L`NNpbDfUuijZ@Bjf@@","coordinates":"!BmpJw__x@MpJw?Ox@M?rw_[_|h}]|Mwz@m?t"},"jcampURL":"./jcamp/164029.jdx","meta":{"mw":214.64734,"mf":"C10H11O3Cl","em":214.039672,"unsaturation":5}},{"smiles":"C=1(CC(=O)O)(C=C(F)C=C(C=1)F)","solvent":"DMSO","nucleus":"1H","names":["2-(3,5-difluorophenyl)acetic","acid","2-(3,5-difluorophenyl)acetic acid","3,5-Difluorphenylessigsäure"],"ocl":{"idCode":"dcLDPEtIAiCHhdhbiWPAEL@@","coordinates":"!B?hBH@c\\B?`C~@D`BmpJw@c]}?k~w@`"},"jcampURL":"./jcamp/164036.jdx","ranges":[{"from":3.6100000000000003,"to":3.71,"integration":2,"signals":[{"delta":3.66,"nbAtoms":2,"multiplicity":"s","atoms":[15,16],"diaIDs":["dklDpMLIdiAYAIf[ufFBBJX@GzP`HeT"]}]},{"from":12.5,"to":12.600000000000001,"integration":1,"signals":[{"delta":12.55,"nbAtoms":1,"multiplicity":"s","atoms":[17],"diaIDs":["dklDpHpIeY@yAI[YVYvf`BH@GzP`HeT"]}]}],"meta":{"mw":172.12964,"mf":"C8H6O2F2","em":172.033586,"unsaturation":5,"rn":"105184-38-1","mfcd":"MFCD00010316","mpLow":"68","mpHigh":"70"}},{"smiles":"C(CC=1(C(O)=CC=CC=1))(=O)O","solvent":"DMSO","nucleus":"1H","names":["2-(2-hydroxyphenyl)acetic","acid"],"ocl":{"idCode":"dmtL@@SdfvYyUjB@@@","coordinates":"!B?`Bw@d`BbGw~_t`BmwuH_Xa}b@H"},"jcampURL":"./jcamp/164042.jdx","ranges":[{"from":3.41,"to":3.51,"integration":2,"signals":[{"delta":3.46,"nbAtoms":2,"multiplicity":"s","atoms":[12,13],"diaIDs":["dcLL`FxPf\\bbbbbj{TCPADT@RDADj`","dcLL`HpPfTemf]]ihH@@GzP`HeT"]}]},{"from":9.389999999999999,"to":9.49,"integration":1,"signals":[{"delta":9.44,"nbAtoms":1,"multiplicity":"s","atoms":[15],"diaIDs":["dcLL`NWPf\\bbbTUcC@QDp@Ota@QJh"]}]},{"from":12.0396,"to":12.1404,"integration":1,"signals":[{"delta":12.09,"nbAtoms":1,"multiplicity":"d","atoms":[11],"diaIDs":["dcLL`FxPf\\bbbbbj{TCPADT@RDADj`"],"js":[{"coupling":0.32,"multiplicity":"d"}]}]}],"meta":{"mw":152.14852,"mf":"C8H8O3","em":152.047345,"unsaturation":5}},{"smiles":"C(OC1(=CC(N)=CC=C1))(F)(F)F","solvent":"CDCl3","nucleus":"1H","names":["3-(trifluoromethoxy)aniline"],"ocl":{"idCode":"dcNHpEHIAICICHiBhdiNuT@P@@","coordinates":"!BQqKf_~BJErIWOQ]B?e}WOQ\\}etK~Wp"},"jcampURL":"./jcamp/164048.jdx","meta":{"mw":177.12464,"mf":"C7H6NOF3","em":177.040148,"unsaturation":4}},{"smiles":"C=1(N=NC(=NC=1C2(=CC=CC=C2))N)(C3(=CC=CC=C3))","solvent":"CDCl3","nucleus":"1H","names":["5,6-diphenyl-1,2,4-triazin-3-amine","5,6-Diphenyl-1,2,4-triazin-3-amin"],"ocl":{"idCode":"fluH@@@PISIDhhUEDdebL]DJPBJ@@@@@@@","coordinates":"!BrGw~`H`Br@Kw_Oz@bOvH?Dc|?k?~`Da}BOuH_T`BB@K~_pa}"},"jcampURL":"./jcamp/164054.jdx","meta":{"mw":248.28828,"mf":"C15H12N4","em":248.106196,"unsaturation":12,"rn":"4511-99-3","mfcd":"MFCD00047461","mpLow":"177","mpHigh":"179"}},{"smiles":"C(OC1(=CC=C(CC(=O)O)C=C1))(F)(F)F","solvent":"DMSO","nucleus":"1H","names":["2-[4-(trifluoromethoxy)phenyl]acetic","acid"],"ocl":{"idCode":"do|LpBmpdDdLdLbdJbRrTeZj@Bf@@","coordinates":"!BJW?`MWcbestKre^}?bBW`e]B?bBWPe\\}?e~W``"},"jcampURL":"./jcamp/164060.jdx","meta":{"mw":220.14558,"mf":"C9H7O3F3","em":220.034729,"unsaturation":5}},{"smiles":"[Cr]([O-])(=O)(=O)Cl.[N+]=1(C=CC=CC=1)","solvent":"DMSO","nucleus":"1H","names":["PCC"],"ocl":{"idCode":"dmVLQJSB@XbHKjgII@xdiVV@@@@","coordinates":"!B_us~HF@{EstRBZaBetK~hOz`exH"},"jcampURL":"./jcamp/164066.jdx","meta":{"mw":215.55564,"mf":"C5H6NO3ClCr","em":214.94413,"unsaturation":null}},{"smiles":"C(C(OCC)OCC)(=O)OCC","solvent":"CDCl3","nucleus":"1H","names":["ethyl","2,2-diethoxyacetate"],"ocl":{"idCode":"dctB@@RfRYYWVjjj@@","coordinates":"!B?`BH_C]|B@Nw@?x@RGqw_K_|MpMw?P"},"jcampURL":"./jcamp/164073.jdx","meta":{"mw":176.21104,"mf":"C8H16O4","em":176.10486,"unsaturation":1}},{"smiles":"N#CC1(CC(C1)=C)","solvent":"CDCl3","nucleus":"1H","names":["3-methylenecyclobutanecarbonitrile","3-Methylencyclobutancarbonitril","3-Methylene-1-cyanocyclobutane","3-Methylen-1-cyancyclobutan"],"ocl":{"idCode":"gOx@@dlyoUL@@","coordinates":"!Br@MH`pC~?g?~_z`C"},"jcampURL":"./jcamp/164079.jdx","meta":{"mw":93.12858,"mf":"C6H7N","em":93.057849,"unsaturation":4,"rn":"15760-35-7","mfcd":"MFCD01085401"}},{"smiles":"C(C=1(C=C(C=O)C=CC=1))(F)(F)F","solvent":"CDCl3","nucleus":"1H","names":["3-(trifluoromethyl)benzaldehyde"],"ocl":{"idCode":"dcLHpMBPRPrPrJPqIPcMT@D`@@","coordinates":"!BAvwV@NAuu{vW`o{_UsuWoPD?UxIWOP"},"jcampURL":"./jcamp/164085.jdx","meta":{"mw":174.1207,"mf":"C8H5OF3","em":174.029249,"unsaturation":5}},{"smiles":"S1(C=C(N=C1(CC#N))C)","solvent":"CDCl3","nucleus":"1H","names":["2-(4-methyl-1,3-thiazol-2-yl)acetonitrile","2-(4-Methyl-1,3-thiazol-2-yl)-acetonitril"],"ocl":{"idCode":"die@`LD@aJYurjYk`@","coordinates":"!BuxsHcFh@oqTU@D]dcLb{A@"},"jcampURL":"./jcamp/164092.jdx","meta":{"mw":138.19364,"mf":"C6H6N2S","em":138.025168,"unsaturation":null,"rn":"19785-39-8","mfcd":"MFCD03011392","bpLow":"82","bpHigh":83,"bpPressure":0.4}},{"smiles":"C1(=C(C=C(C(F)(F)F)C=C1Cl)Cl)(C#N)","solvent":"CDCl3","nucleus":"1H","names":["2,6-dichloro-4-(trifluoromethyl)benzonitrile","2,6-Dichlor-4-(trifluormethyl)-benzonitril"],"ocl":{"idCode":"dg^@hNBHFHvPNPnPrJJIJJrMLDGET@@","coordinates":"!B?e|WoRb}UtK~W?y_UtIWOVb}JKwV_wcmxHh"},"jcampURL":"./jcamp/164098.jdx","meta":{"mw":240.01088,"mf":"C8H2NCl2F3","em":238.951637,"unsaturation":6,"rn":"157021-61-9","mfcd":"MFCD00220879","bpLow":"64","bpPressure":3}},{"smiles":"S1(C(SC)=CC=C1(C=O))","solvent":"CDCl3","nucleus":"1H","names":["5-(methylthio)thiophene-2-carbaldehyde","5-(Methylthio)-thiophen-2-carboxaldehyd"],"ocl":{"idCode":"didHPA@HpHrQQQDjjVf@@","coordinates":"!BrHsWcH@UEPAj@K|UNFQGY@"},"jcampURL":"./jcamp/164104.jdx","ranges":[{"from":2.5700000000000003,"to":2.67,"integration":3,"signals":[{"delta":2.62,"nbAtoms":3,"multiplicity":"s","atoms":[12,13,14],"diaIDs":["deTHpIBYPHHHRUe]njfiPA~dHBIU@","deTHpDBYHHDHR[e]nffjPA~dHBIU@"]}]},{"from":6.9150624999999994,"to":7.0249375,"integration":1,"signals":[{"delta":6.97,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":3.95,"multiplicity":"d"}]}]},{"from":7.545062499999999,"to":7.6549375,"integration":1,"signals":[{"delta":7.6,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":3.95,"multiplicity":"d"}]}]},{"from":9.69,"to":9.790000000000001,"integration":1,"signals":[{"delta":9.74,"nbAtoms":1,"multiplicity":"s","atoms":[11],"diaIDs":["deTHpIBYPHHHRUe]njfiPA~dHBIU@"]}]}],"meta":{"mw":158.24464,"mf":"C6H6OS2","em":157.986005,"unsaturation":null,"rn":"24445-35-0","mfcd":"MFCD00173744","bpLow":"86","bpPressure":0.3}},{"smiles":"C(=O)(C1(=CC=CC=C1))C2(CCNCC2).Cl","solvent":"DMSO","nucleus":"1H","names":["phenyl(4-piperidyl)methanone","hydrochloride","phenyl(4-piperidyl)methanone hydrochloride","Phenyl-(4-piperidyl)-methanon Hydrochlorid"],"ocl":{"idCode":"do~H`G`HaAYfUWVs]hJBbH@@","coordinates":"!BMmXHoTa|ok?A@@b}MpLHoXa|rGr~_{z?BKwpOP"},"jcampURL":"./jcamp/164110.jdx","meta":{"mw":225.71804,"mf":"C12H16NOCl","em":225.092041,"unsaturation":5,"rn":"25519-80-6","mfcd":"MFCD00066982","mpLow":"226","mpHigh":"227"}},{"smiles":"C1(=CN=CO1)(C2(=CC=CC=C2))","solvent":"CDCl3","nucleus":"1H","names":["5-phenyl-1,3-oxazole"],"ocl":{"idCode":"dmNH@JCIEDhTbjUjT@H@@","coordinates":"!BK}JTAG_}c`C}BOz?mwrw_S]}m?p"},"jcampURL":"./jcamp/164116.jdx","meta":{"mw":145.16058,"mf":"C9H7NO","em":145.052764,"unsaturation":7}},{"smiles":"O1(N=C(C(C#N)=C1)N)","solvent":"DMSO","nucleus":"1H","names":["3-aminoisoxazole-4-carbonitrile"],"ocl":{"idCode":"daGH@Hk`ReWpjVn@@","coordinates":"!BuxsHcFh@EPBsrHsHwM@"},"jcampURL":"./jcamp/164122.jdx","meta":{"mw":109.08782,"mf":"C4H3N3O","em":109.027612,"unsaturation":5}},{"smiles":"C=1(CC(=O)Cl)(C=C(F)C=C(C=1)F)","solvent":"CDCl3","nucleus":"1H","names":["2-(3,5-difluorophenyl)ethanoyl","chloride","2-(3,5-difluorophenyl)ethanoyl chloride","2-(3,5-Difluorphenyl)-ethanoylchlorid"],"ocl":{"idCode":"dcLHpDBHfPvPR[YVQVZ@H`@@","coordinates":"!BbGw~_}C|FOvH?Oz?bOvH_Xc|?g?~_p"},"jcampURL":"./jcamp/164128.jdx","meta":{"mw":190.5757,"mf":"C8H5OClF2","em":189.999698,"unsaturation":5,"rn":"157033-24-4","mfcd":"MFCD00275597"}},{"smiles":"C1(C(=O)CBr)(=CC(Cl)=CC=C1)","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-1-(3-chlorophenyl)ethan-1-one"],"ocl":{"idCode":"dmtHPLCDfHRVyVEZX@`@@","coordinates":"!BbOvH@ox@RGvH@oy?bGvH_X`B?g|"},"jcampURL":"./jcamp/164134.jdx","meta":{"mw":233.49164,"mf":"C8H6OBrCl","em":231.929053,"unsaturation":5}},{"smiles":"C=1(N=C(SC=1)C)(C2(=CC=C(C#N)C=C2))","solvent":"CDCl3","nucleus":"1H","names":["4-(2-methyl-1,3-thiazol-4-yl)benzonitrile"],"ocl":{"idCode":"dg}@`Ll@cIEDUDeeeKmLp@W@@@","coordinates":"!B_X`kNu~YtmCOtk]}?g}w@k_}m?uw?C_}]wt"},"jcampURL":"./jcamp/164140.jdx","meta":{"mw":200.26452,"mf":"C11H8N2S","em":200.040818,"unsaturation":null}},{"smiles":"S1(C(CN)=C(C=C1)C)","solvent":"CDCl3","nucleus":"1H","names":["(3-methyl-2-thienyl)methylamine"],"ocl":{"idCode":"daF@`N@HRfUrjYj@@","coordinates":"!BuxsHcFh@oqTU@KOHQvP"},"jcampURL":"./jcamp/164146.jdx","meta":{"mw":127.21046,"mf":"C6H9NS","em":127.045569,"unsaturation":null}},{"smiles":"C1(=C(C=C(C=C1Cl)CCl)Cl)","solvent":"CDCl3","nucleus":"1H","names":["1,3-dichloro-5-(chloromethyl)benzene","1,3-Dichlor-5-(chlormethyl)-benzol"],"ocl":{"idCode":"deT@p@bFbIbLbbRbM]@DT@@","coordinates":"!B`XBH@m\\B?`C~@D`BmpIw@c_}"},"jcampURL":"./jcamp/164152.jdx","meta":{"mw":195.4757,"mf":"C7H5Cl3","em":193.945681,"unsaturation":4,"rn":"3290-06-0","mfcd":"MFCD00060278","mpLow":"35","mpHigh":"37"}},{"smiles":"N1(C(C(=O)OCC)=CC(C(C)(C)C)=N1)","solvent":"DMSO","nucleus":"1H","names":["ethyl","3-(tert-butyl)-1H-pyrazole-5-carboxylate"],"ocl":{"idCode":"dg]D@JDDrJIQIERCKUMUT`@","coordinates":"!BilA{UF@ZGvTXd~i`^uPXk@C~KAcMtH@q[th"},"jcampURL":"./jcamp/164158.jdx","meta":{"mw":196.24904,"mf":"C10H16N2O2","em":196.121178,"unsaturation":4}},{"smiles":"S2(C(=C(N=C2(C1(=CC(=CC=C1)C(F)(F)F)))O)C(=O)OCC)","solvent":"DMSO","nucleus":"1H","names":["ethyl","4-hydroxy-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate"],"ocl":{"idCode":"fjma``LRUh@PfPsHEdLdTTtRbQTvdqRwjY`fBJj`@@","coordinates":"!BZLpWsNW@HNWjpE?e~ARfo}MhVW|GEBCeHAU_yRY?~AS{EEd@HNTwG@"},"jcampURL":"./jcamp/164164.jdx","meta":{"mw":317.2864,"mf":"C13H10NO3F3S","em":317.033348,"unsaturation":null}},{"smiles":"S1(C(C)=NC(C(N)=S)=C1)","solvent":"DMSO","nucleus":"1H","names":["2-methyl-1,3-thiazole-4-carbothioamide","2-Methyl-1,3-thiazol-4-carbothioamid"],"ocl":{"idCode":"die@PDH@c`aInU[fiZ`@","coordinates":"!Bs\\~?LRqg@O{eG~h_FIM`YP"},"jcampURL":"./jcamp/164170.jdx","meta":{"mw":158.24864,"mf":"C5H6N2S2","em":157.997238,"unsaturation":null,"rn":"174223-29-1","mfcd":"MFCD00052167","mpLow":"201","mpHigh":"203"}},{"smiles":"N1(N=C(C=C1(C(O)=O))C(C)(C)C)(CC2(=CC=CC=C2))","solvent":"DMSO","nucleus":"1H","names":["1-benzyl-3-(tert-butyl)-1H-pyrazole-5-carboxylic","acid"],"ocl":{"idCode":"fleP`@BL@cHihhleEHeVBbejZjBhA@@@","coordinates":"!BYnA[mMBZNFNZTC`\\?i~`?j`}{CbhPoz_J`A`LX?JjCuhO_z_"},"jcampURL":"./jcamp/164176.jdx","meta":{"mw":258.31992,"mf":"C15H18N2O2","em":258.136828,"unsaturation":8}},{"smiles":"N1(C(C)(C)C)(C(=CC(=N1)C)C(=O)O)","solvent":"DMSO","nucleus":"1H","names":["1-(tert-butyl)-3-methyl-1H-pyrazole-5-carboxylic","acid","1-(tert-butyl)-3-methyl-1H-pyrazole-5-carboxylic acid","1-(tert.-Butyl)-3-methyl-1H-pyrazol-5-carbonsäure"],"ocl":{"idCode":"dkmD@BXDR[f^eaZfjjP@","coordinates":"!BilA{UF@ZFIOjXAbl?g|@?ha}mwt`^bpX"},"jcampURL":"./jcamp/164182.jdx","ranges":[{"from":1.57,"to":1.6700000000000002,"integration":1,"signals":[{"delta":1.62,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]},{"from":2.1,"to":2.1999999999999997,"integration":3,"signals":[{"delta":2.15,"nbAtoms":3,"multiplicity":"s","atoms":[24,25,26],"diaIDs":["dg]D`LX{BYrIRJEQJBmUTsM@C}HPDRj@","dg]D`JzLBYRVygizZZZji@GzP`HeT"]}]},{"from":6.58,"to":6.68,"integration":1,"signals":[{"delta":6.63,"nbAtoms":1,"multiplicity":"s","atoms":[14],"diaIDs":["dg]D`Lh{BYRVUVfijZZjZ@GzP`HeT"]}]},{"from":13.03,"to":13.13,"integration":1,"signals":[{"delta":13.08,"nbAtoms":1,"multiplicity":"s","atoms":[13],"diaIDs":["dg]D`BZUBYrJJJIPrDtuMMU@C}HPDRj@"]}]}],"meta":{"mw":182.22216,"mf":"C9H14N2O2","em":182.105528,"unsaturation":4,"rn":"175277-09-5","mfcd":"MFCD00084917","mpLow":"149","mpHigh":"153"}},{"smiles":"C(F)(F)(F)C1(=NC(=C(C(OCC)=O)C=N1)Cl)","solvent":"CDCl3","nucleus":"1H","names":["ethyl","4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate","ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate","4-Chlor-2-(trifluormethyl)-pyrimidin-5-carbonsäureethylester"],"ocl":{"idCode":"f`aP``D\\dhDQjPMHVdLbbTTTLfkNPDDuU@@@","coordinates":"!BbDIH?[x@BDKW_HbBohCH@{z@MuuH@oz?XKW[eO^]"},"jcampURL":"./jcamp/164188.jdx","meta":{"mw":254.59464,"mf":"C8H6N2O2ClF3","em":254.006989,"unsaturation":5,"rn":"720-01-4","mfcd":"MFCD00173897","mpLow":"36","mpHigh":"37"}},{"smiles":"C(C=1(C=NC(=CC=1)Br))(F)(F)F","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-5-(trifluoromethyl)pyridine"],"ocl":{"idCode":"dmv@HDCDFPfPVPRYWZih@Jh@@","coordinates":"!BZDIhO_z`jDIh@o{@JDKxxn@uM`@"},"jcampURL":"./jcamp/164194.jdx","meta":{"mw":225.99482,"mf":"C6H3NBrF3","em":224.940094,"unsaturation":4}},{"smiles":"C(C=1(C=CC(NN)=CC=1))(F)(F)F.Cl","solvent":"DMSO","nucleus":"1H","names":["1-[4-(trifluoromethyl)phenyl]hydrazine","hydrochloride"],"ocl":{"idCode":"dkM@HMLHbICI@iC@eHXdliVj@B`@@","coordinates":"!BcOxGxfBJug}W`oy@U{uW`e^BU{uWPe^}"},"jcampURL":"./jcamp/164200.jdx","meta":{"mw":212.60152,"mf":"C7H8N2ClF3","em":212.032809,"unsaturation":3}},{"smiles":"[N+](C1(=C(C=CC(C#N)=C1)OC))([O-])=O","solvent":"CDCl3","nucleus":"1H","names":["4-methoxy-3-nitrobenzonitrile","4-Methoxy-3-nitrobenzonitril"],"ocl":{"idCode":"dkmLAHLDZISlbfbbRQEV``bp@@","coordinates":"!BmpK~@GMU?g~w?@pUmwtw?X`BMpJw?K\\B"},"jcampURL":"./jcamp/164206.jdx","meta":{"mw":178.14664,"mf":"C8H6N2O3","em":178.037843,"unsaturation":7,"rn":"33224-23-6","mfcd":"MFCD00221439","mpLow":"148","mpHigh":"151"}},{"smiles":"C(N1(CCC(CC1)CCCO))(OC(C)(C)C)=O","solvent":"CDCl3","nucleus":"1H","names":["tert-butyl","4-(3-hydroxypropyl)tetrahydro-1(2H)-pyridinecarboxylate","tert-butyl 4-(3-hydroxypropyl)tetrahydro-1(2H)-pyridinecarboxylate","4-(3-Hydroxypropyl)-tetrahydro-1(2H)-pyridincarbonsäure-tert.-butylester"],"ocl":{"idCode":"fhqa`@L@PGHheEHe\\dmFZjjjjh@@","coordinates":"!BrOpHoPE@_c?H?K]BbKwW?Wj_@X@APC_B`PBwPhF@mtH"},"jcampURL":"./jcamp/164212.jdx","meta":{"mw":243.3455,"mf":"C13H25NO3","em":243.183444,"unsaturation":2,"rn":"156185-63-6","mfcd":"MFCD02677712"}},{"smiles":"N2(C1(=CC=C(F)C=C1(N)))(C=NC=C2)","solvent":"CDCl3","nucleus":"1H","names":["5-fluoro-2-(1H-imidazol-1-yl)aniline"],"ocl":{"idCode":"dk_@`FGPdLbbRaTRkmN@HjT`@","coordinates":"!B?hBw_Hc|?hC~@K\\BRHK~@F\\lFBpZXFU`"},"jcampURL":"./jcamp/164218.jdx","meta":{"mw":177.18152,"mf":"C9H8N3F","em":177.070225,"unsaturation":7}},{"smiles":"C(C=1(C=C(CS)C=CC=1))(F)(F)F","solvent":"CDCl3","nucleus":"1H","names":["[3-(trifluoromethyl)phenyl]methanethiol","[3-(Trifluormethyl)-phenyl]-methanthiol"],"ocl":{"idCode":"dcL@H@BIdEdMdLbTRTLc]P@UP@@","coordinates":"!BJ@IhORaB?m~hOR`}?m|hPgcbxKWV@@"},"jcampURL":"./jcamp/164224.jdx","ranges":[{"from":1.74065,"to":1.87935,"integration":1,"signals":[{"delta":1.81,"nbAtoms":1,"multiplicity":"t","atoms":[12],"diaIDs":["dkl@h@fYdEdMdCBDfYekXXBHj`@_iB@bUP"],"js":[{"coupling":7.74,"multiplicity":"t"}]}]},{"from":3.730125,"to":3.849875,"integration":2,"signals":[{"delta":3.79,"nbAtoms":2,"multiplicity":"d","atoms":[13,14],"diaIDs":["dkl@h@fXBEdMdCdLbRbRadxZ`@j`@_iB@bUP","dkl@h@fQdIdEdCBLbbbRdu[hBBj`@_iB@bUP"],"js":[{"coupling":7.9,"multiplicity":"d"}]}]}],"meta":{"mw":192.20358,"mf":"C8H7F3S","em":192.022054,"unsaturation":null,"rn":"25697-55-6","mfcd":"MFCD00042435","bpLow":"79","bpHigh":81,"bpPressure":15,"ndLow":1.49}},{"smiles":"C(C1(=CC(N)=CC=C1))(=O)OC","solvent":"CDCl3","nucleus":"1H","names":["methyl","3-aminobenzoate"],"ocl":{"idCode":"dmvD@IADfVuaUj@H@@","coordinates":"!B@[}H?[]}b@Jw@oy?uwvw_[\\B?g|"},"jcampURL":"./jcamp/164230.jdx","meta":{"mw":151.16446,"mf":"C8H9NO2","em":151.063329,"unsaturation":5}},{"smiles":"C(C=1(C=C(CBr)C=CC=1))(=O)OC","solvent":"CDCl3","nucleus":"1H","names":["methyl","3-(bromomethyl)benzoate"],"ocl":{"idCode":"dcLD`ITLSHeDeMBpt@Pt@@","coordinates":"!BbOrH?Xc|?g~H?Xa}bOs~_?x@bOvH?@"},"jcampURL":"./jcamp/164236.jdx","meta":{"mw":229.07246,"mf":"C9H9O2Br","em":227.978591,"unsaturation":5}},{"smiles":"C1(=CC(Cl)=C(C=C1)F)(C(=O)C)","solvent":"CDCl3","nucleus":"1H","names":["1-(3-chloro-4-fluorophenyl)ethan-1-one"],"ocl":{"idCode":"dmtHPIBHJPRYg^[hHBX@@","coordinates":"!Bmww~_s\\BbGtw_[]}mpHw?Ox@mwt"},"jcampURL":"./jcamp/164242.jdx","meta":{"mw":172.58564,"mf":"C8H6OClF","em":172.00912,"unsaturation":5}},{"smiles":"C(OC1(=CC=C(C=C1)Br))(F)(F)F","solvent":"CDCl3","nucleus":"1H","names":["1-bromo-4-(trifluoromethoxy)benzene"],"ocl":{"idCode":"dcLHHNCDfPVPvPRYWVjZ@Bj`@@","coordinates":"!BJKwH`o{_JKwHo_{_rKth`kcbu`A`]P"},"jcampURL":"./jcamp/164248.jdx","meta":{"mw":241.00576,"mf":"C7H4OBrF3","em":239.93976,"unsaturation":4}},{"smiles":"N1(=C(C(C#N)=CN=C1Cl)N)","solvent":"DMSO","nucleus":"1H","names":["4-amino-2-chloropyrimidine-5-carbonitrile"],"ocl":{"idCode":"deT``DqiBHrJIJEUt@QX@@","coordinates":"!BbOrH?_x@ROrH?Hc}?`BH?LbB"},"jcampURL":"./jcamp/164254.jdx","meta":{"mw":154.55982,"mf":"C5H3N4Cl","em":154.004623,"unsaturation":6}},{"smiles":"C1(C(=O)C)(=CC(CC)=CC=C1)","solvent":"CDCl3","nucleus":"1H","names":["1-(3-ethylphenyl)ethan-1-one"],"ocl":{"idCode":"dmtH@@rJJYJGaZ@B`@@","coordinates":"!B_c}H_U_}R@K~_ra}RGw~Ox`BJGt"},"jcampURL":"./jcamp/164260.jdx","meta":{"mw":148.20428,"mf":"C10H12O","em":148.088815,"unsaturation":5}},{"smiles":"N#CC1(=CC(F)=C(C=C1)F)","solvent":"CDCl3","nucleus":"1H","names":["3,4-difluorobenzonitrile"],"ocl":{"idCode":"deV@PIBPJPRYg]n``K@@","coordinates":"!BROs~@Hc}M?rH?Dc|ROvH?Pc}"},"jcampURL":"./jcamp/164266.jdx","meta":{"mw":139.10382,"mf":"C7H3NF2","em":139.023355,"unsaturation":6}},{"smiles":"C(C1(=C(C=O)C=CC=C1))(=O)OC","solvent":"CDCl3","nucleus":"1H","names":["methyl","2-formylbenzoate","methyl 2-formylbenzoate","2-Formylbenzoesäuremethylester"],"ocl":{"idCode":"dcLL@@STfVyVUZ`HD@@","coordinates":"!B@P@w@h`BMww~@Ha}bOrw@l`BrOtw?P"},"jcampURL":"./jcamp/164272.jdx","meta":{"mw":164.15952,"mf":"C9H8O3","em":164.047345,"unsaturation":6,"rn":"4122-56-9","mfcd":"MFCD00204231","bpLow":"88","bpPressure":0.7}},{"smiles":"C(NC=1(C(Br)=CC=CC=1))(NC2(=C(Br)C=CC=C2))=O","solvent":"DMSO","nucleus":"1H","names":["N,N'-di(2-bromophenyl)urea"],"ocl":{"idCode":"fdyQA@BJdCD]bYEEDehUEEfBCFBBF``@@@","coordinates":"!BmpK~@K_}R@Jw@c_|bGtw__z?bOqH__y?R@Jw_Tc}BGtH?@"},"jcampURL":"./jcamp/164278.jdx","meta":{"mw":370.0434,"mf":"C13H10N2OBr2","em":367.915985,"unsaturation":9}},{"smiles":"C(C=1(C=C(C(=O)NN)C=CC=1))(F)(F)F","solvent":"DMSO","nucleus":"1H","names":["3-(trifluoromethyl)benzene-1-carbohydrazide"],"ocl":{"idCode":"dg]HpCoPdDdLdLbdLRTtHkU@DM@@@","coordinates":"!B{xixxmX@n|MW`oy_e{uWOU^B?e|AHE^}UxH"},"jcampURL":"./jcamp/164284.jdx","meta":{"mw":204.15058,"mf":"C8H7N2OF3","em":204.051047,"unsaturation":5}},{"smiles":"C(N1(CCC(C(=O)N)CC1))(OC(C)(C)C)=O","solvent":"DMSO","nucleus":"1H","names":["tert-butyl","4-(aminocarbonyl)tetrahydropyridine-1(2H)-carboxylate","tert-butyl 4-(aminocarbonyl)tetrahydropyridine-1(2H)-carboxylate","4-(Aminocarbonyl)-tetrahydropyridin-1(2H)-carbonsäure-tert.-butylester"],"ocl":{"idCode":"f`aQ`@L^@avQQJJQJySQfjjjih@@","coordinates":"!BrBHh?S{@P]}Hpi_|\\T~OKP@qolB~pI_|olAHpi_|"},"jcampURL":"./jcamp/164290.jdx","meta":{"mw":228.2908,"mf":"C11H20N2O3","em":228.147393,"unsaturation":3,"rn":"91419-48-6","mfcd":"MFCD02180953","mpLow":"163","mpHigh":"164"}},{"smiles":"S1(C(C)=C(CC(OC)=O)N=C1(C))","solvent":"CDCl3","nucleus":"1H","names":["methyl","2-(2,5-dimethyl-1,3-thiazol-4-yl)acetate","methyl 2-(2,5-dimethyl-1,3-thiazol-4-yl)acetate","2-(2,5-Dimethyl-1,3-thiazol-4-yl)-essigsäuremethylester"],"ocl":{"idCode":"dcND`LePBLdTTNTvUSMST@@","coordinates":"!BzBsgKNV`XNWjhA?eTqa?L\\toTqa?LP"},"jcampURL":"./jcamp/164296.jdx","meta":{"mw":185.24634,"mf":"C8H11NO2S","em":185.051049,"unsaturation":null,"rn":"306937-37-1","mfcd":"MFCD02677686","bpLow":"72","bpHigh":74,"bpPressure":0.3}},{"smiles":"N2(CC1(OCCNC1))(C(C3(=C(C2(=O))C=CC=C3))=O)","solvent":"DMSO","nucleus":"1H","names":["2-(1,4-oxazinan-2-ylmethyl)-1H-isoindole-1,3(2H)-dione","2-(1,4-Oxazinan-2-ylmethyl)-1H-isoindol-1,3(2H)-dion"],"ocl":{"idCode":"fdeQ`@DA@HrSLrksnQfgAbuPLEETP@@","coordinates":"!Bqg?Pc\\n{l[}H@`HwO?yxZ|c}oS]}Mxc|?c|??dc}bOw~Op"},"jcampURL":"./jcamp/164302.jdx","meta":{"mw":246.26516,"mf":"C13H14N2O3","em":246.100443,"unsaturation":8,"rn":"499771-20-9","mfcd":"MFCD04115418","mpLow":"138","mpHigh":"143"}},{"smiles":"C(=S)(N)C=1(C=CC2(=C(C=1)OCO2))","solvent":"DMSO","nucleus":"1H","names":["1,3-benzodioxole-5-carbothioamide"],"ocl":{"idCode":"dcnD`DGPBDfyVwiWV`BJH@@","coordinates":"!Bgk_WoTa}r@K~_tc}rGtPFgz?kB_`iP"},"jcampURL":"./jcamp/164308.jdx","ranges":[{"from":6.0600000000000005,"to":6.16,"integration":2,"signals":[{"delta":6.11,"nbAtoms":2,"multiplicity":"s","atoms":[17,18],"diaIDs":["dk^DPCS@f]BDfUU^Jafj`BXHb`GzP`HeT"]}]},{"from":6.8997375,"to":7.0202625,"integration":1,"signals":[{"delta":6.96,"nbAtoms":1,"multiplicity":"d","atoms":[16],"diaIDs":["dk^DPHdpf\\BDenUmE]Nf@Hh`A~dHBIU@"],"js":[{"coupling":8.21,"multiplicity":"d"}]}]},{"from":7.457625,"to":7.6526375,"integration":2,"signals":[{"delta":7.51,"nbAtoms":1,"multiplicity":"d","atoms":[14],"diaIDs":["dk^DPCHPf]BLbbbRblZ^FBBbX`A~dHBIU@"],"js":[{"coupling":1.9,"multiplicity":"d"}]},{"delta":7.59,"nbAtoms":1,"multiplicity":"dd","atoms":[15],"diaIDs":["dk^DPHdpf\\BDenUmE]Nf@Hh`A~dHBIU@"],"js":[{"coupling":1.9,"multiplicity":"d"},{"coupling":8.21,"multiplicity":"d"}]}]}],"meta":{"mw":181.21458,"mf":"C8H7NO2S","em":181.019749,"unsaturation":null}},{"smiles":"N1(C(C)=C(C(O)=O)C=N1)(C2(=CC=C(C=C2)F))","solvent":"DMSO","nucleus":"1H","names":["1-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic","acid"],"ocl":{"idCode":"f`qPb@NB]xD`drnrwuFJu@ATmLP@@","coordinates":"!B?`BH?K_|?`C~@K\\B?`@XkF^lyVCjXA}eTqcRtK|q"},"jcampURL":"./jcamp/164314.jdx","meta":{"mw":220.20246,"mf":"C11H9N2O2F","em":220.064806,"unsaturation":8}},{"smiles":"C(=O)(NC1(=CC=CO1))OC(C)(C)C","solvent":"CDCl3","nucleus":"1H","names":["tert-butyl","N-(2-furyl)carbamate"],"ocl":{"idCode":"dknL@LAIrJIJQRkSZjjZP@","coordinates":"!BF]|_yTSK^}Q`zaX`G~TOXnbSFfBXs@A~"},"jcampURL":"./jcamp/164320.jdx","meta":{"mw":183.20622,"mf":"C9H13NO3","em":183.089544,"unsaturation":4}},{"smiles":"C1(CC(CCO1)OC2(=CC=CC=C2CNC))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-2-(tetrahydropyran-4-yloxy)benzylamine","N-Methyl-2-(tetrahydropyran-4-yloxy)-benzylamin"],"ocl":{"idCode":"f`q``@G@YdbRrTTRQIPujjhBBh@@","coordinates":"!BMww~`C\\BM?s~`K\\BMwwW`gy?Mww~`C_}?g~w@c]}"},"jcampURL":"./jcamp/164326.jdx","meta":{"mw":221.29886,"mf":"C13H19NO2","em":221.141579,"unsaturation":5,"rn":"906352-71-4","mfcd":"MFCD09064962"}},{"smiles":"C=1(C=CC(C(Cl)=O)=CC=1)(OC2(CCOCC2))","solvent":"CDCl3","nucleus":"1H","names":["4-(tetrahydropyran-4-yloxy)benzoyl","chloride"],"ocl":{"idCode":"f`qAb@DR|BHR[e]YW`g^f@BjjH@@","coordinates":"!BR@K~`Da}b@K~_ta}RGw~ota}R@JH?_y@R@JH@gz@"},"jcampURL":"./jcamp/164332.jdx","meta":{"mw":240.68522,"mf":"C12H13O3Cl","em":240.055322,"unsaturation":6}},{"smiles":"C=1(C=CC(=CC=1)CO)(OC2(CCOCC2))","solvent":"CDCl3","nucleus":"1H","names":["[4-(tetrahydropyran-4-yloxy)phenyl]methanol","[4-(Tetrahydropyran-4-yloxy)-phenyl]-methanol"],"ocl":{"idCode":"foAA`@@L\\eJzrndihuUT@EP@@","coordinates":"!B@W~w?C]}mwvw?K]}mpK~@C]}mpJw@k]}mpJw_P"},"jcampURL":"./jcamp/164338.jdx","meta":{"mw":208.25604,"mf":"C12H16O3","em":208.109945,"unsaturation":5,"rn":"892501-95-0","mfcd":"MFCD09064965","mpLow":"81.5","mpHigh":"82.5"}},{"smiles":"C=2(C=C(C=CC=2(OC1(CCOCC1)))N)","solvent":"CDCl3","nucleus":"1H","names":["4-(tetrahydropyran-4-yloxy)aniline","4-(Tetrahydropyran-4-yloxy)-anilin"],"ocl":{"idCode":"dg~D@KAdiWVUrkSjj`@h@@","coordinates":"!BM{w~`E\\Bu?s~@C\\BMwwW@oy?MwwW__y?Mwt"},"jcampURL":"./jcamp/164344.jdx","meta":{"mw":193.2451,"mf":"C11H15NO2","em":193.110279,"unsaturation":5,"rn":"917483-71-7","mfcd":"MFCD09064968","mpLow":"71","mpHigh":"73"}},{"smiles":"S1(C(=C(C(Cl)=O)C=C1)Br)","solvent":"CDCl3","nucleus":"1H","names":["2-bromothiophene-3-carbonyl","chloride"],"ocl":{"idCode":"didHpACDPHzHRY[bZfjT@@","coordinates":"!BhKhXTqi`FBrSf@C~osDrL@"},"jcampURL":"./jcamp/164350.jdx","meta":{"mw":225.49288,"mf":"C5H2OBrClS","em":223.869823,"unsaturation":null}},{"smiles":"S1(C(=C(N=C=O)C=C1)Br)","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-3-isocyanatothiophene"],"ocl":{"idCode":"difHPJDLQ@aIeoIjZeP@","coordinates":"!BhKjXTqi`FBrSf@C~osFSf@"},"jcampURL":"./jcamp/164356.jdx","meta":{"mw":204.04688,"mf":"C5H2NOBrS","em":202.904045,"unsaturation":null}},{"smiles":"C2(=C(OC1(CCOCC1))N=CC(=C2)Br)","solvent":"DMSO","nucleus":"1H","names":["5-bromo-2-(tetrahydropyran-4-yloxy)pyridine","5-Brom-2-(tetrahydropyran-4-yloxy)-pyridin"],"ocl":{"idCode":"dg~D`BzpqDfUueZX{`@jjb@@","coordinates":"!BrGw~_tbBbOuH_T`BbKuH?HF@RGwH?Da|bKt"},"jcampURL":"./jcamp/164362.jdx","meta":{"mw":258.11428,"mf":"C10H12NO2Br","em":257.00514,"unsaturation":5,"rn":"494772-07-5","mfcd":"MFCD09064985","mpLow":"96","mpHigh":"98"}},{"smiles":"C=1(N=CC(=NC=1C)N2(CCC(CC2)CNC))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-[1-(6-methylpyrazin-2-yl)piperid-4-yl]methylamine","N-Methyl-[1-(6-methylpyrazin-2-yl)-piperid-4-yl]-methylamin"],"ocl":{"idCode":"f`qH@@@Xd{IEEEDUleRVcAATUUD@@","coordinates":"!BMpIH@c]}?`C~@Da}_k}W@dbBuwvw_[^Buwtw`m]}"},"jcampURL":"./jcamp/164368.jdx","meta":{"mw":220.3188,"mf":"C12H20N4","em":220.168796,"unsaturation":5,"rn":"887922-91-0","mfcd":"MFCD09064987"}},{"smiles":"C=1(C(=CC=CC=1(OCCCN(C)C))Br)","solvent":"CDCl3","nucleus":"1H","names":["3-(3-bromophenoxy)-N,N-dimethylpropylamine","3-(3-Bromphenoxy)-N,N-dimethylpropylamin"],"ocl":{"idCode":"dg^H`MXLQIe[uZn`BJj`@@","coordinates":"!B?g~H_[]}?g?~_xa}]wvH@ha}b@JH_Xa|?k|"},"jcampURL":"./jcamp/164374.jdx","meta":{"mw":258.15804,"mf":"C11H16NOBr","em":257.041525,"unsaturation":4,"rn":"912569-57-4","mfcd":"MFCD03718729"}},{"smiles":"C=1(C=C(C=CC=1OCCCN(C)C)CN)","solvent":"CDCl3","nucleus":"1H","names":["4-[3-(dimethylamino)propoxy]benzylamine","4-[3-(Dimethylamino)-propoxy]-benzylamin"],"ocl":{"idCode":"do}H@E\\DieUugihHHjh@@","coordinates":"!BmpJH@g]}?`BH_[_|mpJH@ox@bGvw?Ha|?k~w_P"},"jcampURL":"./jcamp/164380.jdx","meta":{"mw":208.3038,"mf":"C12H20N2O","em":208.157563,"unsaturation":4,"rn":"91637-76-2","mfcd":"MFCD07786701"}},{"smiles":"C=1(C=C(C=CC=1OCCCN(C)C)C(OC)=O)","solvent":"CDCl3","nucleus":"1H","names":["methyl","4-[3-(dimethylamino)propoxy]benzoate","methyl 4-[3-(dimethylamino)propoxy]benzoate","4-[3-(Dimethylamino)-propoxy]-benzoesäuremethylester"],"ocl":{"idCode":"fhqa`@G@PiIem]UXTfh@Jjh@@","coordinates":"!B?g~w_Xc}m?s~_x`BbOvH_P`BbGvH@ha}b@JH_Xa|?k|"},"jcampURL":"./jcamp/164386.jdx","meta":{"mw":237.29786,"mf":"C13H19NO3","em":237.136494,"unsaturation":5,"rn":"190660-97-0","mfcd":"MFCD06203847"}},{"smiles":"C=1(C(=CC=CC=1)CO)(N2(CCCN(CC2)C))","solvent":"CDCl3","nucleus":"1H","names":["[2-(4-methylperhydro-1,4-diazepin-1-yl)phenyl]methanol","[2-(4-Methylperhydro-1,4-diazepin-1-yl)-phenyl]-methanol"],"ocl":{"idCode":"f`qQ@@JV@dlrsnoEV]PPTUTP@@","coordinates":"!BRGw~ota}MwuH@oy??g~Q@NbcMwuDeFAZPDdJTAsh"},"jcampURL":"./jcamp/164392.jdx","meta":{"mw":220.3148,"mf":"C13H20N2O","em":220.157563,"unsaturation":5,"rn":"915707-55-0","mfcd":"MFCD09065000"}},{"smiles":"C=1(C(=CC=CC=1)CN)(N2(CCCN(CC2)C))","solvent":"CDCl3","nucleus":"1H","names":["2-(4-methylperhydro-1,4-diazepin-1-yl)benzylamine","2-(4-Methylperhydro-1,4-diazepin-1-yl)-benzylamin"],"ocl":{"idCode":"f`qp@@@Z\\eSJrjzkZMTEDTTP@@","coordinates":"!BMwvQ@NbcMpK~_tRTXEhw__z@Mwu@RPiP?g|w@ash"},"jcampURL":"./jcamp/164398.jdx","meta":{"mw":219.33074,"mf":"C13H21N3","em":219.173547,"unsaturation":5,"rn":"915707-56-1","mfcd":"MFCD09065001","bpLow":"122","bpPressure":0.1}},{"smiles":"C=1(C(=CC=CC=1)C#N)(N2(CCCN(CC2)C))","solvent":"CDCl3","nucleus":"1H","names":["2-(4-methylperhydro-1,4-diazepin-1-yl)benzonitrile"],"ocl":{"idCode":"f`qp@@@TldlrsnoEV]pPTUTP@@","coordinates":"!B?k?~ota}MwuH@oy??g~Q@NbcMwuDeFAZPDdJTAsh"},"jcampURL":"./jcamp/164404.jdx","meta":{"mw":215.29898,"mf":"C13H17N3","em":215.142247,"unsaturation":7}},{"smiles":"C=1(C(=CC=CC=1)CNC)(N2(CCN(CCC2)C))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-2-(4-methylperhydro-1,4-diazepin-1-yl)benzylamine","N-Methyl-2-(4-methylperhydro-1,4-diazepin-1-yl)-benzylamin"],"ocl":{"idCode":"fhip@@@Z]ddTRTRRVJkZMTEDTUD@@","coordinates":"!BMwvQ@NbcMpK~_tRTXEhw__z@Mwu@RPiP?g|w@ash?h@"},"jcampURL":"./jcamp/164410.jdx","meta":{"mw":233.35762,"mf":"C14H23N3","em":233.189197,"unsaturation":5,"rn":"915707-57-2","mfcd":"MFCD09065003"}},{"smiles":"C=2(C1(=CC=CC(=C1)Br))(N(N=CC=2)C)","solvent":"CDCl3","nucleus":"1H","names":["5-(3-bromophenyl)-1-methyl-1H-pyrazole","5-(3-Bromphenyl)-1-methyl-1H-pyrazol"],"ocl":{"idCode":"dk]@`ATLQIe[nZyS`BIjD@@","coordinates":"!B?BW|vozS@bW|I_qZ?iLBI_zl?Ek~dpC~"},"jcampURL":"./jcamp/164416.jdx","meta":{"mw":237.09946,"mf":"C10H9N2Br","em":235.994909,"unsaturation":7,"rn":"425379-69-7","mfcd":"MFCD09065005"}},{"smiles":"N=2(N(C=CC=2(C=1(C=CC=C(C=1)CO)))C)","solvent":"CDCl3","nucleus":"1H","names":["[3-(1-methyl-1H-pyrazol-3-yl)phenyl]methanol","[3-(1-Methyl-1H-pyrazol-3-yl)-phenyl]-methanol"],"ocl":{"idCode":"dg}H@ItDee[mVGSh@aib@@","coordinates":"!BOFW~L?pe?RW~d?zS@bW}I_xS@OxBI_xS?aL"},"jcampURL":"./jcamp/164422.jdx","meta":{"mw":188.22928,"mf":"C11H12N2O","em":188.094963,"unsaturation":7,"rn":"910037-09-1","mfcd":"MFCD09065007","mpLow":"84.5","mpHigh":"87"}},{"smiles":"N=2(N(C=CC=2(C1(=CC(=CC=C1)Br)))C)","solvent":"CDCl3","nucleus":"1H","names":["3-(3-bromophenyl)-1-methyl-1H-pyrazole","3-(3-Bromphenyl)-1-methyl-1H-pyrazol"],"ocl":{"idCode":"dk]@`ATLQIe[mZy]`BFfH@@","coordinates":"!B?cO|I_te?iO~dpHe?RW~DpC~@bW~D?xS"},"jcampURL":"./jcamp/164428.jdx","meta":{"mw":237.09946,"mf":"C10H9N2Br","em":235.994909,"unsaturation":7,"rn":"425379-68-6","mfcd":"MFCD09065008"}},{"smiles":"C2(C=1(C=CN(N=1)C))(=CC(=CC=C2)N)","solvent":"CDCl3","nucleus":"1H","names":["3-(1-methyl-1H-pyrazol-3-yl)aniline","3-(1-Methyl-1H-pyrazol-3-yl)-anilin"],"ocl":{"idCode":"dk_@@@c\\dTTLrTqeNZh@a@@","coordinates":"!BFELZxA`l?g}Sf@C~o{DrtELXTyb?lSKP"},"jcampURL":"./jcamp/164434.jdx","meta":{"mw":173.21834,"mf":"C10H11N3","em":173.095297,"unsaturation":7,"rn":"175202-37-6","mfcd":"MFCD00084885","mpLow":"116.5","mpHigh":"119.5"}},{"smiles":"N1(C)(N=C(C=C1)C2(=CC=CC(=C2)C#N))","solvent":"CDCl3","nucleus":"1H","names":["3-(1-methyl-1H-pyrazol-3-yl)benzonitrile","3-(1-Methyl-1H-pyrazol-3-yl)-benzonitril"],"ocl":{"idCode":"dg@@@gTee[mVGSx@aib@@","coordinates":"!BROuH?XbB@W?H?Tc}bHK~o}CMchATaLBf`KD"},"jcampURL":"./jcamp/164440.jdx","meta":{"mw":183.21346,"mf":"C11H9N3","em":183.079647,"unsaturation":9,"rn":"207909-05-5","mfcd":"MFCD09065009","mpLow":"94","mpHigh":"97"}},{"smiles":"N1(N=C(C=C1)C3(=CC=CC(C(OC2(=C(C(=C(C(=C2F)F)F)F)F))=O)=C3))(C)","solvent":"CDCl3","nucleus":"1H","names":["pentafluorophenyl","3-(1-methyl-1H-pyrazol-3-yl)benzoate","pentafluorophenyl 3-(1-methyl-1H-pyrazol-3-yl)benzoate","3-(1-Methyl-1H-pyrazol-3-yl)-benzoesäurepentafluorphenylester"],"ocl":{"idCode":"fegPb`J}uXD`RPYHBdERBSLw_mrmvoIIKt\\DQES@DMLD@@","coordinates":"!BROw~ox`BMwuH_Wz@rOw~ot`BbHIH_T`B?hAH_T`B?g}H_Xa}R@K~_{csbiBhW@AadKT"},"jcampURL":"./jcamp/164446.jdx","meta":{"mw":368.26046,"mf":"C17H9N2O2F5","em":368.058418,"unsaturation":12,"rn":"910037-11-5","mfcd":"MFCD09065010","mpLow":"126","mpHigh":"127"}},{"smiles":"N1(C=CN=C1C)(C=2(C=CC(=CC=2)C#N))","solvent":"CDCl3","nucleus":"1H","names":["4-(2-methyl-1H-imidazol-1-yl)benzonitrile","4-(2-Methyl-1H-imidazol-1-yl)-benzonitril"],"ocl":{"idCode":"dg@@@GTee]fV{[x@JfR@@","coordinates":"!BrGqH_H`}`PCH_Da|`PAH?MBMs`AT~LY_pLX"},"jcampURL":"./jcamp/164452.jdx","meta":{"mw":183.21346,"mf":"C11H9N3","em":183.079647,"unsaturation":9,"rn":"122957-50-0","mfcd":"MFCD08559033","mpLow":"138","mpHigh":"141"}},{"smiles":"N2(=CC(=CC=1(OCCN(C=12)C))C#N)","solvent":"CDCl3","nucleus":"1H","names":["4-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-7-carbonitrile","4-Methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-carbonitril"],"ocl":{"idCode":"dk_H@FxprQQJKIFnFZBHJx@@","coordinates":"!BMwvHoWy?M?q~_s_}RGvw_[_|?g|w?C_|"},"jcampURL":"./jcamp/164458.jdx","meta":{"mw":175.19046,"mf":"C9H9N3O","em":175.074562,"unsaturation":7,"rn":"912569-63-2","mfcd":"MFCD09065019","mpLow":"107","mpHigh":"109"}},{"smiles":"C=1(C=2(N(C(CC=2(C=C(C=1)Br))=O)C))","solvent":"CDCl3","nucleus":"1H","names":["5-bromo-1-methyl-2-oxoindoline"],"ocl":{"idCode":"dcnH`AtLQIe[Uiaf@BjR@@","coordinates":"!BRGuH@oy?bOvH_PF?xIk`YZrgfn~@@P"},"jcampURL":"./jcamp/164464.jdx","meta":{"mw":226.07252,"mf":"C9H8NOBr","em":224.978925,"unsaturation":6}},{"smiles":"N2(C1(=CC=C(C=C1)Cl))(C=CC=C2)","solvent":"CDCl3","nucleus":"1H","names":["1-(4-chlorophenyl)-1H-pyrrole"],"ocl":{"idCode":"dcn@`NBHRYWYZY]`@jT`@","coordinates":"!B?hAH@m\\B?lC~pC\\B?lCH?M_|?`C~@@"},"jcampURL":"./jcamp/164470.jdx","meta":{"mw":177.63352,"mf":"C10H8NCl","em":177.034526,"unsaturation":7}},{"smiles":"C1(=C(C2(=CC=CC=C2(C1=O)))N)(C3(=CC=CC=C3))","solvent":"DMSO","nucleus":"1H","names":["3-amino-2-phenyl-1H-inden-1-one,","tech."],"ocl":{"idCode":"fhya@@E@RYfYU_hpwgAZd@`@H@@@","coordinates":"!B?hBw?Hc|M?w~@Ox@bOw~o{_|M?rH@hc|m?vw?Xa}m?p"},"jcampURL":"./jcamp/164476.jdx","meta":{"mw":221.25834,"mf":"C15H11NO","em":221.084064,"unsaturation":11}},{"smiles":"C(=O)(NCC#C)N","solvent":"DMSO","nucleus":"1H","names":["N-prop-2-ynylurea","N-Prop-2-inylharnstoff"],"ocl":{"idCode":"gNu@E`dskUX@","coordinates":"!B?g}w@p`C}wpw@w_}"},"jcampURL":"./jcamp/164482.jdx","meta":{"mw":98.10464,"mf":"C4H6N2O","em":98.048013,"unsaturation":3,"rn":"5221-62-5","mfcd":"MFCD00052817","mpLow":"130","mpHigh":"131"}},{"smiles":"N1(N=C(C(=C1(C))N)C)(C)","solvent":"CDCl3","nucleus":"1H","names":["1,3,5-trimethyl-1H-pyrazol-4-amine","1,3,5-Trimethyl-1H-pyrazol-4-amin"],"ocl":{"idCode":"dig@@@`Tif_Jfji@@","coordinates":"!BYyOeXF^l?g}??bpXGvUSF@"},"jcampURL":"./jcamp/164488.jdx","meta":{"mw":125.17434,"mf":"C6H11N3","em":125.095297,"unsaturation":3,"rn":"28466-21-9","mfcd":"MFCD00052883","mpLow":"96","mpHigh":"100"}},{"smiles":"C=1(C(=CC=CC=1)[N+](=O)[O-])(SCC(NN)=O)","solvent":"DMSO","nucleus":"1H","names":["2-[(2-nitrophenyl)thio]ethanohydrazide"],"ocl":{"idCode":"doLaFUytpBFd~rQQJIQQD[hJAfH@@","coordinates":"!BbGvw?_y?b@Jw?K_}bOvH__x@m?vw?Oy?bOrw?@"},"jcampURL":"./jcamp/164494.jdx","meta":{"mw":227.24346,"mf":"C8H9N3O3S","em":227.036462,"unsaturation":null}},{"smiles":"C(C(C(F)(F)F)=O)(C(=O)OCC)=COCC","solvent":"CDCl3","nucleus":"1H","names":["ethyl","3-ethoxy-2-(2,2,2-trifluoroacetyl)acrylate"],"ocl":{"idCode":"f`~@S@JRUhD`bPqHYEHYhhldjiiZj`Px`","coordinates":"!Be`Cob`^mjDHhO_x`etHhpgx`EsuhOU]BjDJWOR`}"},"jcampURL":"./jcamp/164500.jdx","meta":{"mw":240.17634,"mf":"C9H11O4F3","em":240.060944,"unsaturation":3}},{"smiles":"N12(C(=CC(=N1)C)NC(=CC2=O)C)","solvent":"DMSO","nucleus":"1H","names":["2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-7-one"],"ocl":{"idCode":"dcoH@DHPRYeYVGiZiYj`@","coordinates":"!B_aM}I_pe_?{~D?xS?aLBqWwE@lU}qP"},"jcampURL":"./jcamp/164506.jdx","meta":{"mw":163.17946,"mf":"C8H9N3O","em":163.074562,"unsaturation":6}},{"smiles":"C1(=C(C)N2(C(N=C1)=CC(=N2)C))(C(=O)O)","solvent":"DMSO","nucleus":"1H","names":["2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylic","acid","2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid","2,7-Dimethylpyrazolo[1,5-a]pyrimidin-6-carbonsäure"],"ocl":{"idCode":"dgD@FFPSHihheBdJz[STtmP@@","coordinates":"!B`^?gO^b}jBK~Oq`}?fBhGSAZ?a|\\as@e@Ox"},"jcampURL":"./jcamp/164512.jdx","meta":{"mw":191.18946,"mf":"C9H9N3O2","em":191.069477,"unsaturation":7,"rn":"175201-51-1","mfcd":"MFCD00067901","mpLow":"250","mpHigh":"251"}},{"smiles":"C=1(C(=C(C(=O)OC)SC=1)N2(C=CC=C2))(S(=O)(=O)C)","solvent":"CDCl3","nucleus":"1H","names":["methyl","4-(methylsulfonyl)-3-(1H-pyrrol-1-yl)thiophene-2-carboxylate","methyl 4-(methylsulfonyl)-3-(1H-pyrrol-1-yl)thiophene-2-carboxylate","4-(Methylsulfonyl)-3-(1H-pyrrol-1-yl)-thiophen-2-carbonsäuremethylester"],"ocl":{"idCode":"fdy`Q@NPQxH@bPQddafbTVReEJsejYjeZh@@","coordinates":"!B?UhBVove?BU??oxS@yk~Dwte{fqCNWwEWRk]J`DS?Uk}IP"},"jcampURL":"./jcamp/164518.jdx","meta":{"mw":285.34334,"mf":"C11H11NO4S2","em":285.012949,"unsaturation":null,"rn":"175201-75-9","mfcd":"MFCD00067935","mpLow":"118","mpHigh":"121"}},{"smiles":"S1(C(C(=O)N)=CC=C1C2(=CC=CC=N2))","solvent":"DMSO","nucleus":"1H","names":["5-(2-pyridyl)thiophene-2-carboxamide"],"ocl":{"idCode":"dg}H`NVPBLdTTTtrIL]uL`pD@@","coordinates":"!BZLpWsBCey\\A_y^k@ig?xEEe?AqP`ERCe^AP"},"jcampURL":"./jcamp/164524.jdx","meta":{"mw":204.25252,"mf":"C10H8N2OS","em":204.035733,"unsaturation":null}},{"smiles":"N1(C(C(CC(=O)OCC)SC=2(C1=CC=CC=2))=S)","solvent":"DMSO","nucleus":"1H","names":["ethyl","2-(3-thioxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetate"],"ocl":{"idCode":"fhi`a@DFl@HhDYEDhideD]SfgMUA@qT@@@","coordinates":"!Bb@JH__x@b@JH@k\\B?`AH_[]}R@JH@oy?mpJH_[]}mpH"},"jcampURL":"./jcamp/164530.jdx","meta":{"mw":267.37222,"mf":"C12H13NO2S2","em":267.038769,"unsaturation":null}},{"smiles":"S2(C(C=1(C=CC(=CC=1)C(F)(F)F))=NC(=C2(C=O))C)","solvent":"CDCl3","nucleus":"1H","names":["4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbaldehyde","4-Methyl-2-[4-(trifluormethyl)-phenyl]-1,3-thiazol-5-carboxaldehyd"],"ocl":{"idCode":"fdya@`LJ@D^d@rDYCIEEMDdceIbakTsAHEU@@@","coordinates":"!BFJqgkNV`XFWjhA}eAERfOuLX^uQ`Y^Ceic}`yPQTic|^@@"},"jcampURL":"./jcamp/164536.jdx","meta":{"mw":271.26152,"mf":"C12H8NOF3S","em":271.027868,"unsaturation":null,"rn":"438577-61-8","mfcd":"MFCD04115404","mpLow":"131","mpHigh":"133"}},{"smiles":"O=S(=O)(CC=1(C=CC(=CC=1)Br))Cl","solvent":"CDCl3","nucleus":"1H","names":["(4-bromophenyl)methanesulfonyl","chloride","(4-bromophenyl)methanesulfonyl chloride","(4-Bromphenyl)-methansulfonylchlorid"],"ocl":{"idCode":"dcLDpEtLPPbXaIe]Zih@Je@@","coordinates":"!BMpHw__z@MpKW@gx@MpHwoS\\BRGtw_P"},"jcampURL":"./jcamp/164542.jdx","meta":{"mw":269.54564,"mf":"C7H6O2BrClS","em":267.896038,"unsaturation":null,"rn":"53531-69-4","mfcd":"MFCD04973454","mpLow":"116","mpHigh":"118"}},{"smiles":"C1(=CC=C2(C=CC(=CC2(=C1))C(N)=NO))","solvent":"DMSO","nucleus":"1H","names":["N'-hydroxy-2-naphthalenecarboximidamide","N'-Hydroxy-2-naphthalincarboximidamid"],"ocl":{"idCode":"dg}H@HpDenUmQd{f`@@@BHP","coordinates":"!BROtAo{^}ROvH``E?ROuH?_y?RHIH?\\a}R@H"},"jcampURL":"./jcamp/164548.jdx","meta":{"mw":186.2134,"mf":"C11H10N2O","em":186.079313,"unsaturation":8,"rn":"64893-54-5","mfcd":"MFCD06200876","mpLow":"150","mpHigh":"151"}},{"smiles":"C=1(C=CC(=CC=1CBr)C=O)","solvent":"CDCl3","nucleus":"1H","names":["3-(bromomethyl)benzaldehyde","3-(Brommethyl)-benzaldehyd"],"ocl":{"idCode":"deTH`ICDrIQIPmu@AH@@","coordinates":"!BmpJw_[\\B?g~w?[]}?g~w@k_}"},"jcampURL":"./jcamp/164554.jdx","meta":{"mw":199.04658,"mf":"C8H7OBr","em":197.968026,"unsaturation":5,"rn":"82072-23-9","mfcd":"MFCD06797497","mpLow":"49","mpHigh":"51"}},{"smiles":"C=1(C=C(C(=NC=1)C#N)F)","solvent":"CDCl3","nucleus":"1H","names":["3-fluoro-2-pyridinecarbonitrile","3-Fluor-2-pyridincarbonsäurenitril"],"ocl":{"idCode":"die@`BDIAIfU[hBC@@","coordinates":"!BrOtA_tbBRGwW_\\a}R@KW_P"},"jcampURL":"./jcamp/164560.jdx","meta":{"mw":122.10182,"mf":"C6H3N2F","em":122.028026,"unsaturation":6,"rn":"97509-75-6","mfcd":"MFCD06797501","mpLow":"28.5","mpHigh":"30.5","bpLow":"120","bpHigh":125,"bpPressure":17}},{"smiles":"C(OCCC(=O)O)(C1(=CC=CC=C1))C(C=2(C=CC=CC=2))=O","solvent":"DMSO","nucleus":"1H","names":["3-(2-oxo-1,2-diphenylethoxy)propanoic","acid","3-(2-oxo-1,2-diphenylethoxy)propanoic acid","3-(2-Oxo-1,2-diphenylethoxy)-propionsäure"],"ocl":{"idCode":"fjm@P@@LrUIfYUgW^eXJV`hHBBF@@@","coordinates":"!B?g~H?[]}?k~H?Oy?mpJH_Xc}MwwW?Wx@b@Jw?K_|mpJw__x@m?s~_p"},"jcampURL":"./jcamp/164566.jdx","meta":{"mw":284.31004,"mf":"C17H16O4","em":284.10486,"unsaturation":10,"rn":"879896-64-7","mfcd":"MFCD08271965"}},{"smiles":"C=1(C=CC(=NC=1)CNC)(Br)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-(5-bromopyrid-2-yl)methylamine","N-Methyl-(5-brompyrid-2-yl)-methylamin"],"ocl":{"idCode":"deU@`BDLQIe]ZZ@Bh@@","coordinates":"!B]xO~_}\\BMwtwoS\\Bm?u~_s]}"},"jcampURL":"./jcamp/164572.jdx","meta":{"mw":201.06646,"mf":"C7H9N2Br","em":199.994909,"unsaturation":4,"rn":"915707-70-9","mfcd":"MFCD09065029"}},{"smiles":"C2(CN(CC1(=CC=CC=C1))CC(C2=O)CO[Si](C(C)(C)C)(C)C)","solvent":"CDCl3","nucleus":"1H","names":["N-Benzy","3-(tert-butyldimethylsilanyloxymethyl)piperid-4-one","N-Benzy 3-(tert-butyldimethylsilanyloxymethyl)piperid-4-one","N-Benzyl-3-(tert.-butyldimethylsilanyloxymethyl)-piperid-4-on"],"ocl":{"idCode":"fnc`b@GPLAprRQJPvJKKJIIwjmjjjijh@H@@","coordinates":"!BrGwWo^mdtOIH@ox?upH_~Ta}R@K~_?z@rGuH__y??c?Ho\\`B@]?Ho\\a}?c|"},"jcampURL":"./jcamp/164578.jdx","meta":{"mw":333.54614,"mf":"C19H31NO2Si","em":333.212406,"unsaturation":null,"rn":"325486-37-1","mfcd":"MFCD09065031"}},{"smiles":"S(Cl)(CC=1(C(=CC=CC=1)Br))(=O)=O","solvent":"CDCl3","nucleus":"1H","names":["2-bromobenzylsulfonyl","chloride"],"ocl":{"idCode":"dcLDpEtLPPbXcHhhdcHwPDEJ@@","coordinates":"!B?g~wP|aC?m~wOO{_bOuwPw^BiIn[fp"},"jcampURL":"./jcamp/164584.jdx","meta":{"mw":269.54564,"mf":"C7H6O2BrClS","em":267.896038,"unsaturation":null}},{"smiles":"S(CC=1(C=CC=C(C=1)Br))(Cl)(=O)=O","solvent":"CDCl3","nucleus":"1H","names":["3-bromobenzylsulfonyl","chloride","3-bromobenzylsulfonyl chloride","3-Brombenzylsulfonsäurechlorid"],"ocl":{"idCode":"dcLDpEtLPPbXcHhdhUISP@UJ@@","coordinates":"!B?`Bw@l`B?lC~pH`|msqwPw]BiIn[fp"},"jcampURL":"./jcamp/164590.jdx","meta":{"mw":269.54564,"mf":"C7H6O2BrClS","em":267.896038,"unsaturation":null,"rn":"58236-74-1","mfcd":"MFCD06798043","mpLow":"88","mpHigh":"89"}},{"smiles":"C=1(C(=C(I)C=CC=1O)CO)","solvent":"DMSO","nucleus":"1H","names":["3-(hydroxymethyl)-4-iodophenol"],"ocl":{"idCode":"deTD`AdJqIfUvz@`h@@","coordinates":"!Bb@I~@@`Cb@Jw?Hc|bOvw_X`B"},"jcampURL":"./jcamp/164596.jdx","meta":{"mw":250.03058,"mf":"C7H7O2I","em":249.949078,"unsaturation":4}},{"smiles":"S1(C(=NN=C1Br)N)","solvent":"DMSO","nucleus":"1H","names":["5-bromo-1,3,4-thiadiazol-2-ylamine","5-Brom-1,3,4-thiadiazol-2-ylamin","5-Bromo-1,3,4-thiadiazol-2-ylamine"],"ocl":{"idCode":"gO|DMVLQABSJftuH@","coordinates":"!BGqigd~U`Yzq??a}e"},"jcampURL":"./jcamp/164602.jdx","meta":{"mw":180.02888,"mf":"C2H2N3BrS","em":178.915278,"unsaturation":null,"rn":"37566-39-5","mfcd":"MFCD00464325","mpLow":"167","mpHigh":"169"}},{"smiles":"C=1(C=C(C=NC=1)Cl)(C(F)(F)F)","solvent":"CDCl3","nucleus":"1H","names":["3-chloro-5-(trifluoromethyl)pyridine","3-Chlor-5-(trifluormethyl)-pyridin"],"ocl":{"idCode":"dmv@HBBHFPfPVPRYUzih@Jh@@","coordinates":"!BjKtAwzaBjKvhORaBjDIxxeX@xCT"},"jcampURL":"./jcamp/164608.jdx","meta":{"mw":181.54382,"mf":"C6H3NClF3","em":180.99061,"unsaturation":4,"rn":"85148-26-1","mfcd":"MFCD00042227","mpLow":"131.5","mpHigh":"133"}},{"smiles":"C1(OCCN(C1)C(N)=S)","solvent":"DMSO","nucleus":"1H","names":["morpholine-4-carbothioamide","Morpholin-4-carbothioamid"],"ocl":{"idCode":"dieH`DpPBDf[WaZjj@@","coordinates":"!B?g~H?[]}?g~H@hc}RGuH?@"},"jcampURL":"./jcamp/164614.jdx","meta":{"mw":146.2134,"mf":"C5H10N2OS","em":146.051383,"unsaturation":null,"rn":"14294-10-1","mfcd":"MFCD00178434","mpLow":"153","mpHigh":"156"}},{"smiles":"C1=2(C(CC(OC1=CC(=CC=2C)O)(C)C)=O)","solvent":"DMSO","nucleus":"1H","names":["7-hydroxy-2,2,5-trimethyl-2,3-dihydro-4H-chromen-4-one"],"ocl":{"idCode":"foAA`@@\\]dTTRbbf[NRltEATT@@@","coordinates":"!B?k~H_S_}_k|H?Gy?mwvH_Tc}?h@w_Gz?R@JH_P"},"jcampURL":"./jcamp/164620.jdx","meta":{"mw":206.24016,"mf":"C12H14O3","em":206.094295,"unsaturation":6}},{"smiles":"N2(C1(=C(C=CC=C1)C3(=C2C=NC=C3)))","solvent":"DMSO","nucleus":"1H","names":["9H-Pyrido[3,4-b]indole"],"ocl":{"idCode":"dk}@@@iJUmUR[atpBJ@@@@","coordinates":"!BjwoeHC~fozYgT~V`Yrq??c~YJpPkAC~Y"},"jcampURL":"./jcamp/164626.jdx","ranges":[{"from":7.19,"to":7.29,"integration":1,"signals":[{"delta":7.24,"nbAtoms":1,"multiplicity":"m","atoms":[20],"diaIDs":["fgAPB@DTALiLlkjlxJQkPDE@@@@Ot``DRj@"]}]},{"from":7.49,"to":7.659675,"integration":2,"signals":[{"delta":7.54,"nbAtoms":1,"multiplicity":"m","atoms":[19],"diaIDs":["fgAPB@DBALiLjkZtXJQkP@T@A@@Ot``DRj@"]},{"delta":7.6,"nbAtoms":1,"multiplicity":"d","atoms":[17],"diaIDs":["fgAPB@NVALyEEDhiTfByHuhBH@@`@GzPPBIU@"],"js":[{"coupling":7.74,"multiplicity":"d"}]}]},{"from":8.0434875,"to":8.1565125,"integration":1,"signals":[{"delta":8.1,"nbAtoms":1,"multiplicity":"d","atoms":[15],"diaIDs":["fgAPB@FFALiLkZjtxJQkPAE@@@@Ot``DRj@"],"js":[{"coupling":5.21,"multiplicity":"d"}]}]},{"from":8.180125,"to":8.3965125,"integration":2,"signals":[{"delta":8.24,"nbAtoms":1,"multiplicity":"d","atoms":[18],"diaIDs":["fgAPB@F\\ALyEEDhiTfByHuhBH@@`@GzPPBIU@"],"js":[{"coupling":7.9,"multiplicity":"d"}]},{"delta":8.34,"nbAtoms":1,"multiplicity":"d","atoms":[14],"diaIDs":["fgAPB@BFALiLrmnlepQkPPT@@@@Ot``DRj@"],"js":[{"coupling":5.21,"multiplicity":"d"}]}]},{"from":8.8492125,"to":8.9507875,"integration":1,"signals":[{"delta":8.9,"nbAtoms":1,"multiplicity":"d","atoms":[13],"diaIDs":["fgAPB@HRALiLsJkdYHvkU@@@D@@Ot``DRj@"],"js":[{"coupling":0.63,"multiplicity":"d"}]}]},{"from":11.569999999999999,"to":11.67,"integration":1,"signals":[{"delta":11.62,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]}],"meta":{"mw":168.19852,"mf":"C11H8N2","em":168.068748,"unsaturation":9}},{"smiles":"B(C1(=CC=CC=C1))(O)O","solvent":"DMSO","nucleus":"1H","names":["phenylboronic","acid"],"ocl":{"idCode":"didD`@RJAInUxZ`@@@","coordinates":"!BbHK~PBa}b@K~_rc}bGw~Op"},"jcampURL":"./jcamp/164633.jdx","meta":{"mw":121.93058,"mf":"C6H7O2B","em":122.05391,"unsaturation":null}},{"smiles":"C(=O)(CC=1(C=NC=CC=1))O.Cl","solvent":"DMSO","nucleus":"1H","names":["pyridin-3-ylacetic","acid","hydrochloride"],"ocl":{"idCode":"dmVD`Ac@bDEmeYUj@@@@","coordinates":"!BCfG~`E\\BBDHh__y?B@HH?Rc}JOp"},"jcampURL":"./jcamp/164640.jdx","meta":{"mw":173.59852,"mf":"C7H8NO2Cl","em":173.024356,"unsaturation":4}},{"smiles":"C1(C(O)=O)(NCCNC1).Cl.Cl","solvent":"DMSO","nucleus":"1H","names":["2-piperazinecarboxylic","acid","dihydrochloride","2-piperazinecarboxylic acid dihydrochloride","Piperazin-2-carbonsäure Dihydrochlorid"],"ocl":{"idCode":"dmeDPFeBBHbHPMnUeVjj`@","coordinates":"!B?byz|gy?m?vH?Xc|_g~H?Tb}?c|"},"jcampURL":"./jcamp/164647.jdx","meta":{"mw":203.06828,"mf":"C5H12N2O2Cl2","em":202.027582,"unsaturation":0,"rn":"3022-15-9","mfcd":"MFCD00044803","mpLow":"200"}},{"smiles":"C2(N1(CCNCC1))(=CC(Cl)=CC=C2C)","solvent":"CDCl3","nucleus":"1H","names":["N-(5-Chloro-2-methylphenyl)-piperazine"],"ocl":{"idCode":"dg}@`FlHaIe[e^nNx@bjh`@","coordinates":"!BmpJw__x@u?rw?K_}`XBw@oz?mpIW_[_}?k|"},"jcampURL":"./jcamp/164653.jdx","ranges":[{"from":2.2,"to":2.3,"integration":3,"signals":[{"delta":2.25,"nbAtoms":3,"multiplicity":"s","atoms":[21,22,23],"diaIDs":["foAPA@DLALnbDfYYy}dcVjjBHJHPh@RB@QJh","foAPA@DTALnbDfU^Y^cCVjj`HJHPh@RB@QJh"]}]},{"from":6.88,"to":7,"integration":2,"signals":[{"delta":6.93,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]},{"delta":6.95,"nbAtoms":1,"multiplicity":"s","atoms":[14],"diaIDs":["foAPA@BNALlbLbbbbbaQxjshHbbjH@GzPPBIU@"]}]},{"from":7.0200000000000005,"to":7.12,"integration":1,"signals":[{"delta":7.07,"nbAtoms":1,"multiplicity":"m","atoms":[16],"diaIDs":["foAPA@NNALrbLbbbTraRXJshBHjjH@GzPPBIU@"]}]}],"meta":{"mw":210.7071,"mf":"C11H15N2Cl","em":210.092375,"unsaturation":5}},{"smiles":"O1(C(=CC=C1([N+]([O-])=O))C=O)","solvent":"CDCl3","nucleus":"1H","names":["5-Nitrofurfural","5-nitro-2-furaldehyde","5-Nitro-2-furaldehyd"],"ocl":{"idCode":"deVBAHABfISdfyW[fijT@@","coordinates":"!Bf\\BDuN|ZYyOeXF^l_?x_YWmT"},"jcampURL":"./jcamp/164660.jdx","meta":{"mw":141.08182,"mf":"C5H3NO4","em":141.006209,"unsaturation":5,"rn":"698-63-5","mfcd":"MFCD00003230","mpLow":"34","mpHigh":"35","bpLow":"33","ndLow":1.5905}},{"smiles":"C=2(C1(=C(C=CC=C1)C(N=C=S)=CC=2))(N(C)C)","solvent":"CDCl3","nucleus":"1H","names":["N-(4-isothiocyanato-1-naphthyl)-N,N-dimethylamine"],"ocl":{"idCode":"f`qPB@DF@DIJsKN|JVkK@@AE@@@","coordinates":"!BrOpH@xE?dIuog_yoxJK~[z?]xMvPg_yodLJPWV}]"},"jcampURL":"./jcamp/164667.jdx","ranges":[{"from":2.8600000000000003,"to":2.96,"integration":6,"signals":[{"delta":2.91,"nbAtoms":6,"multiplicity":"s","atoms":[22,23,24,25,26,27],"diaIDs":["fhiPA@DVALaBDefyYwyJLzj@@BE@@GzPPBIU@","fhiPA@ANALaBLbbRfbTRjiqUh@BBbT@@_iA@HeT","fhiPA@AVALnBDfUnUWj\\TZ@@`RZ@@GzPPBIU@"]}]},{"from":6.889925,"to":7.0100750000000005,"integration":1,"signals":[{"delta":6.95,"nbAtoms":1,"multiplicity":"d","atoms":[18],"diaIDs":["fhiPA@NNALaBLbbbTTtRZXjUh@HBbT@@_iA@HeT"],"js":[{"coupling":8.06,"multiplicity":"d"}]}]},{"from":7.289924999999999,"to":7.410075,"integration":1,"signals":[{"delta":7.35,"nbAtoms":1,"multiplicity":"d","atoms":[16],"diaIDs":["fhiPA@BZALaBLbbbTTQRVYJwhHJBAD@@_iA@HeT"],"js":[{"coupling":8.06,"multiplicity":"d"}]}]},{"from":7.53,"to":7.63,"integration":2,"signals":[{"delta":7.58,"nbAtoms":2,"multiplicity":"m","atoms":[20,21],"diaIDs":["fhiPA@DVALaBDefyYwyJLzj@@BE@@GzPPBIU@"]}]},{"from":8.03,"to":8.13,"integration":1,"signals":[{"delta":8.08,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":8.19,"to":8.290000000000001,"integration":1,"signals":[{"delta":8.24,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]}],"meta":{"mw":228.31828,"mf":"C13H12N2S","em":228.072118,"unsaturation":null}},{"smiles":"S1(C(=C(C=C1)Br)Cl)","solvent":"CDCl3","nucleus":"1H","names":["3-bromo-2-chlorothiophene","3-Brom-2-chlorthiophen"],"ocl":{"idCode":"gOpLAbFHhPdsM\\uL@@","coordinates":"!BKF_eGpC~GvTXd~h_"},"jcampURL":"./jcamp/164674.jdx","meta":{"mw":197.48288,"mf":"C4H2BrClS","em":195.874908,"unsaturation":null,"rn":"40032-73-3","mfcd":"MFCD00043883","ndLow":1.5995,"ndHigh":"1.6015"}},{"smiles":"C1(C(OCC1)=O)(N).I","solvent":"DMSO","nucleus":"1H","names":["(S)-(-)-alpha-amino-gamma-butyrolactone","hydriodide"],"ocl":{"idCode":"dazD`Fc@kDEejyjj`h@","coordinates":"!Bp]Y`zabSFfBXKENX@Gx"},"jcampURL":"./jcamp/164680.jdx","meta":{"mw":229.01252,"mf":"C4H8NO2I","em":228.959977,"unsaturation":1}},{"smiles":"N2(C=1(C=CC=CC=1N=C2(S(O)(=O)=O)))(C)","solvent":"DMSO","nucleus":"1H","names":["1-methyl-1H-benzimidazole-2-sulfonic","acid"],"ocl":{"idCode":"dg}L`JZDp@cIIKDheepgZtuP@@@@","coordinates":"!BIAlw_WmTXAkjXAbS@OxXkOy?U@S@fTBYUHP"},"jcampURL":"./jcamp/164686.jdx","meta":{"mw":212.22852,"mf":"C8H8N2O3S","em":212.025563,"unsaturation":null}},{"smiles":"N1(C(=NC2(=C1C=CC=C2))Cl)","solvent":"DMSO","nucleus":"1H","names":["2-chloro-1H-benzimidazole"],"ocl":{"idCode":"deu@`DpHaIeURhYfh@@@@","coordinates":"!BXNkjhAbS@OxXkEPDpIe@fURD"},"jcampURL":"./jcamp/164692.jdx","meta":{"mw":152.5837,"mf":"C7H5N2Cl","em":152.014125,"unsaturation":6}},{"smiles":"C(O)(C=1(C=CC2(=C(C=1)N=C(N2)C)))=O","solvent":"DMSO","nucleus":"1H","names":["2-methyl-1H-benzimidazole-5-carboxylic","acid"],"ocl":{"idCode":"dk]D@AtDR[e[WiWV`BFb@@","coordinates":"!B?g~w_Xa}zLK~gqc]jEupFk{o{OlpQ^B~"},"jcampURL":"./jcamp/164698.jdx","meta":{"mw":176.17452,"mf":"C9H8N2O2","em":176.058578,"unsaturation":7}},{"smiles":"N2(C=CC(C1(=CC=CC=C1))=N2)","solvent":"CDCl3","nucleus":"1H","names":["3-phenyl-1H-pyrazole"],"ocl":{"idCode":"dmM@@@aJV{WJeYj@A@@","coordinates":"!BYyOeXF^lKAa??lwP`KFlFBrX`CD"},"jcampURL":"./jcamp/164704.jdx","ranges":[{"from":6.5672375,"to":6.6727625,"integration":1,"signals":[{"delta":6.62,"nbAtoms":1,"multiplicity":"d","atoms":[13],"diaIDs":["dcm@`BXIeIf^uIeveh@H@GzP`HeT"],"js":[{"coupling":2.21,"multiplicity":"d"}]}]},{"from":7.29,"to":7.47,"integration":3,"signals":[{"delta":7.34,"nbAtoms":1,"multiplicity":"m","atoms":[18],"diaIDs":["dcm@`NTIeIfV]ZUvBAbR@GzP`HeT"]},{"delta":7.42,"nbAtoms":2,"multiplicity":"m","atoms":[16,17],"diaIDs":["dcm@`ATIeIe]eiev@BZR@GzP`HeT","dcm@`ATIeIe[mkev@HZR@GzP`HeT"]}]},{"from":7.5572375,"to":7.6627625,"integration":1,"signals":[{"delta":7.61,"nbAtoms":1,"multiplicity":"d","atoms":[12],"diaIDs":["dcm@`DHIeIevUJevfh@D@GzP`HeT"],"js":[{"coupling":2.21,"multiplicity":"d"}]}]},{"from":7.7213125,"to":7.838687500000001,"integration":2,"signals":[{"delta":7.78,"nbAtoms":2,"multiplicity":"d","atoms":[14,15],"diaIDs":["dcm@`NTIeIfV]ZUvBAbR@GzP`HeT","dcm@`ATIeIe[mkev@HZR@GzP`HeT"],"js":[{"coupling":6.95,"multiplicity":"d"}]}]},{"from":12.129999999999999,"to":12.23,"integration":1,"signals":[{"delta":12.18,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]}],"meta":{"mw":144.17652,"mf":"C9H8N2","em":144.068748,"unsaturation":7}},{"smiles":"C=1(C2(=C(C=CC=1Cl)N=C(O2)O))","solvent":"DMSO","nucleus":"1H","names":["6-chloro-1,3-benzoxazol-2-ol"],"ocl":{"idCode":"dmND`IYPbDfUmZxY`BJa@@","coordinates":"!B_~[svvUP[zZoyl\\SiUCG[M?~KzT"},"jcampURL":"./jcamp/164710.jdx","ranges":[{"from":7.039737499999999,"to":7.273025,"integration":2,"signals":[{"delta":7.1,"nbAtoms":1,"multiplicity":"d","atoms":[13],"diaIDs":["dcnDPAgPfRbDfYu]neXHBfH@_iB@bUP"],"js":[{"coupling":8.21,"multiplicity":"d"}]},{"delta":7.21,"nbAtoms":1,"multiplicity":"dd","atoms":[12],"diaIDs":["dcnDPBGPfUbDfYVUixXHFJH@_iB@bUP"],"js":[{"coupling":2.05,"multiplicity":"d"},{"coupling":8.37,"multiplicity":"d"}]}]},{"from":7.437437500000001,"to":7.5425625,"integration":1,"signals":[{"delta":7.49,"nbAtoms":1,"multiplicity":"d","atoms":[11],"diaIDs":["dcnDPE[PfRbDfYm_aeXH`jD@_iB@bUP"],"js":[{"coupling":2.05,"multiplicity":"d"}]}]},{"from":11.767625,"to":11.872375,"integration":1,"signals":[{"delta":11.82,"nbAtoms":1,"multiplicity":"dd","atoms":[14],"diaIDs":["dcnDPBc@f]bDeeUVfeZf`B@@_iB@bUP"],"js":[{"coupling":0.79,"multiplicity":"d"},{"coupling":1.11,"multiplicity":"d"}]}]}],"meta":{"mw":169.56676,"mf":"C7H4NO2Cl","em":168.993056,"unsaturation":6}},{"smiles":"N1(=C(C=2(C=CC=CC=2(N=C1SC)))N)","solvent":"DMSO","nucleus":"1H","names":["2-(methylsulfanyl)-4-quinazolinamine"],"ocl":{"idCode":"dk_@`LK`BDimYuX]N`B@@@@","coordinates":"!BZLJw@o{`FMtXpicBo`BXO^c]fLJXpnc]"},"jcampURL":"./jcamp/164716.jdx","meta":{"mw":191.25746,"mf":"C9H9N3S","em":191.051717,"unsaturation":null}},{"smiles":"N1(C(C(O)=O)CC2(=C(C1)C=CC(O)=C2))","solvent":"TFA","nucleus":"1H","names":["6-hydroxy-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic","acid","hydrate"],"ocl":{"idCode":"dg~L@BAKR[eUUx]Mjj`B@@@","coordinates":"!B?h@w_Hc|ROu~`Dc|rHI~P@D@rOqH@gy@@T@"},"jcampURL":"./jcamp/164722.jdx","meta":{"mw":193.20134,"mf":"C10H11NO3","em":193.073894,"unsaturation":6}},{"smiles":"S1(C=CC(=C1(C(=O)O))C)","solvent":"DMSO","nucleus":"1H","names":["3-methyl-2-thiophenecarboxylic","acid"],"ocl":{"idCode":"didD`ND@aJYVrjYf`@","coordinates":"!BE|qhsNk@W~WepMMhVW|GE@"},"jcampURL":"./jcamp/164728.jdx","ranges":[{"from":2.41,"to":2.51,"integration":1,"signals":[{"delta":2.46,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]},{"from":6.963875,"to":7.076124999999999,"integration":1,"signals":[{"delta":7.02,"nbAtoms":1,"multiplicity":"d","atoms":[10],"diaIDs":["deTDPAdIe@aIeUbjfjY@GzP`HeT"],"js":[{"coupling":4.9,"multiplicity":"d"}]}]},{"from":7.633687500000001,"to":7.7463125,"integration":1,"signals":[{"delta":7.69,"nbAtoms":1,"multiplicity":"d","atoms":[9],"diaIDs":["deTDPAdIe`cHhhdXSTmSP@RDADj`"],"js":[{"coupling":5.05,"multiplicity":"d"}]}]},{"from":12.819999999999999,"to":12.92,"integration":1,"signals":[{"delta":12.87,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]}],"meta":{"mw":142.17764,"mf":"C6H6O2S","em":142.00885,"unsaturation":null}},{"smiles":"C1(C(F)(F)F)(=C(C=CC(N=C=O)=C1)Cl)","solvent":"CDCl3","nucleus":"1H","names":["4-chloro-3-(trifluoromethyl)phenyl","isocyanate"],"ocl":{"idCode":"dg^HHMlH`YBYAYCHhhdiMTwPDETh@@","coordinates":"!BUtK~HN\\}ytHhpe]BUsuxxmX@DKWg@e\\}etH"},"jcampURL":"./jcamp/164734.jdx","ranges":[{"from":7.146375,"to":7.273625,"integration":1,"signals":[{"delta":7.21,"nbAtoms":1,"multiplicity":"dd","atoms":[16],"diaIDs":["do~HhBTIfX`yByAyCHhhdddYFFBAIj`@_iB@bUP"],"js":[{"coupling":2.53,"multiplicity":"d"},{"coupling":8.37,"multiplicity":"d"}]}]},{"from":7.3668375,"to":7.5306625,"integration":2,"signals":[{"delta":7.42,"nbAtoms":1,"multiplicity":"d","atoms":[15],"diaIDs":["do~HhI\\IdhaYCY@yCHhhmEiEVzB@jiP@_iB@bUP"],"js":[{"coupling":2.53,"multiplicity":"d"}]},{"delta":7.47,"nbAtoms":1,"multiplicity":"d","atoms":[14],"diaIDs":["do~HhB\\IeXcY@yByAIfYUiZXHIJi@A~dHBIU@"],"js":[{"coupling":8.53,"multiplicity":"d"}]}]}],"meta":{"mw":221.56482,"mf":"C8H3NOClF3","em":220.985525,"unsaturation":6}},{"smiles":"B(C1(=CC=C(C=C1)OC))(O)O","solvent":"DMSO","nucleus":"1H","names":["p-Methoxybenzeneboronic","acid"],"ocl":{"idCode":"dmtL`@eQhDim]fz`@j@@","coordinates":"!BM?rH?Ox@m?vw_C_|M?vw?C]}o`@"},"jcampURL":"./jcamp/164740.jdx","ranges":[{"from":3.71,"to":3.8099999999999996,"integration":3,"signals":[{"delta":3.76,"nbAtoms":3,"multiplicity":"s","atoms":[11,12,13],"diaIDs":["dcLLPAePfZhLbbbRbk]@PUP@Ota@QJh","dcLLPHqPfThDenUtYj`@h@GzP`HeT"]}]},{"from":6.8291375,"to":6.9508624999999995,"integration":2,"signals":[{"delta":6.89,"nbAtoms":2,"multiplicity":"d","atoms":[14,15],"diaIDs":["dcLLPHqPfThDenUtYj`@h@GzP`HeT","dcLLPBWPfYhLbbbRQcCAAEP@Ota@QJh"],"js":[{"coupling":8.69,"multiplicity":"d"}]}]},{"from":7.6791375,"to":7.8008625,"integration":2,"signals":[{"delta":7.74,"nbAtoms":2,"multiplicity":"d","atoms":[16,17],"diaIDs":["dcLLPBWPfYhLbbbRQcCAAEP@Ota@QJh","dcLLPDWPfYhDeYW[aj@Bh@GzP`HeT"],"js":[{"coupling":8.69,"multiplicity":"d"}]}]},{"from":7.8100000000000005,"to":7.91,"integration":2,"signals":[{"delta":7.86,"nbAtoms":2,"multiplicity":"s","atoms":[18,19],"diaIDs":["dcLLPDWPfYhDeYW[aj@Bh@GzP`HeT"]}]}],"meta":{"mw":151.95646,"mf":"C7H9O3B","em":152.064475,"unsaturation":null}},{"smiles":"C(=NC1(=CC(C(=O)OC)=CC=C1))=O","solvent":"CDCl3","nucleus":"1H","names":["methyl","3-isocyanatobenzoate"],"ocl":{"idCode":"dknL@DA]rIJIJZGiV@HZ@@","coordinates":"!BbOtH`lc}B@K~_|a}BOtH@oy??`CH_P`B"},"jcampURL":"./jcamp/164748.jdx","ranges":[{"from":3.87,"to":3.9699999999999998,"integration":1,"signals":[{"delta":3.92,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]},{"from":7.305375,"to":7.499675000000001,"integration":2,"signals":[{"delta":7.37,"nbAtoms":1,"multiplicity":"ddd","atoms":[15],"diaIDs":["dg^L`FWSBYRYVWgkh@bVX@GzP`HeT"],"js":[{"coupling":7.9,"multiplicity":"d"},{"coupling":1.9,"multiplicity":"d"},{"coupling":1.9,"multiplicity":"d"}]},{"delta":7.44,"nbAtoms":1,"multiplicity":"d","atoms":[14],"diaIDs":["dg^L`Mx[BYrJJIQEYMLDCEJ@C}HPDRj@"],"js":[{"coupling":7.74,"multiplicity":"d"}]}]},{"from":7.80525,"to":7.9832374999999995,"integration":2,"signals":[{"delta":7.86,"nbAtoms":1,"multiplicity":"dd","atoms":[13],"diaIDs":["dg^L`BWSBYrJJJIJX}LDPcL@C}HPDRj@"],"js":[{"coupling":1.9,"multiplicity":"d"},{"coupling":1.9,"multiplicity":"d"}]},{"delta":7.92,"nbAtoms":1,"multiplicity":"ddd","atoms":[16],"diaIDs":["dg^L`BgSBYRYe]{XXHDYh@GzP`HeT"],"js":[{"coupling":7.11,"multiplicity":"d"},{"coupling":1.74,"multiplicity":"d"},{"coupling":1.74,"multiplicity":"d"}]}]}],"meta":{"mw":177.15858,"mf":"C9H7NO3","em":177.042594,"unsaturation":7}},{"smiles":"O1(C=CC(C(O)=O)=C1(C))","solvent":"DMSO","nucleus":"1H","names":["2-methyl-3-furoic","acid"],"ocl":{"idCode":"didL@@QdfyeaZZf@@","coordinates":"!Bs\\~?LRqgyQ|@?abSGvWjGp"},"jcampURL":"./jcamp/164754.jdx","ranges":[{"from":2.47,"to":2.57,"integration":3,"signals":[{"delta":2.52,"nbAtoms":3,"multiplicity":"s","atoms":[11,12,13],"diaIDs":["deTL`LFPfTeenkjfid@_iB@bUP"]}]},{"from":6.5774375,"to":6.6825624999999995,"integration":1,"signals":[{"delta":6.63,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":2.05,"multiplicity":"d"}]}]},{"from":7.517437500000001,"to":7.6225625,"integration":1,"signals":[{"delta":7.57,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":2.05,"multiplicity":"d"}]}]},{"from":12.51,"to":12.610000000000001,"integration":1,"signals":[{"delta":12.56,"nbAtoms":1,"multiplicity":"s","atoms":[9],"diaIDs":["deTL`FFPfTfYVIjVih@_iB@bUP"]}]}],"meta":{"mw":126.11064,"mf":"C6H6O3","em":126.031695,"unsaturation":4}},{"smiles":"N1(C(CC(CC1(C)C)N)(C)C)(C)","solvent":"CDCl3","nucleus":"1H","names":["1,2,2,6,6-pentamethyl-4-piperidinamine"],"ocl":{"idCode":"dcM@@@wIHiEIoruUUU@@","coordinates":"!BUzJX`g{o`Z@Ygy^b@^BPgLY?z@K~x@"},"jcampURL":"./jcamp/164760.jdx","meta":{"mw":170.29868,"mf":"C10H22N2","em":170.178298,"unsaturation":1}},{"smiles":"B(C1(=CC=C(C=C1)Cl))(O)O","solvent":"DMSO","nucleus":"1H","names":["4-chlorophenylboronic","acid"],"ocl":{"idCode":"deTDPAdHcjAIe]jZ@Bh@@","coordinates":"!BMxJw?PD@}xJw@oz@mpHA`C\\C"},"jcampURL":"./jcamp/164765.jdx","meta":{"mw":156.37564,"mf":"C6H6O2BCl","em":156.014937,"unsaturation":null}},{"smiles":"C=1(C(=NC=CC=1N)Cl)","solvent":"CDCl3","nucleus":"1H","names":["2-chloro-4-pyridinamine"],"ocl":{"idCode":"daE@`DxHaIeVf`@`@@","coordinates":"!BJOqHOPD@b@KH?DE@o`@"},"jcampURL":"./jcamp/164771.jdx","ranges":[{"from":4.390000000000001,"to":4.49,"integration":1,"signals":[{"delta":4.44,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]},{"from":6.370125,"to":6.5827625,"integration":2,"signals":[{"delta":6.43,"nbAtoms":1,"multiplicity":"dd","atoms":[10],"diaIDs":["die@PHDIghaIYVXZ@H@A~dHBIU@"],"js":[{"coupling":5.69,"multiplicity":"d"},{"coupling":2.21,"multiplicity":"d"}]},{"delta":6.53,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":2.21,"multiplicity":"d"}]}]},{"from":7.8928875000000005,"to":8.0071125,"integration":1,"signals":[{"delta":7.95,"nbAtoms":1,"multiplicity":"d","atoms":[9],"diaIDs":["die@PDDIehaIeYkh@b@A~dHBIU@"],"js":[{"coupling":5.69,"multiplicity":"d"}]}]}],"meta":{"mw":128.5617,"mf":"C5H5N2Cl","em":128.014125,"unsaturation":4}},{"smiles":"N2(=C1(C(O)=CC=CC1=CC=C2C(=O)O))","solvent":"DMSO","nucleus":"1H","names":["8-hydroxy-2-quinolinecarboxylic","acid"],"ocl":{"idCode":"dg~L@BAER[e[gzSmh@B@@@@","coordinates":"!B@P@wph`BrGvAPD`BROrHo_y@?k?H@la|@P@"},"jcampURL":"./jcamp/164777.jdx","ranges":[{"from":7.1493375,"to":7.2706625,"integration":1,"signals":[{"delta":7.21,"nbAtoms":1,"multiplicity":"dd","atoms":[18],"diaIDs":["foAab@ILlxDrdrlz{TxkT@P@S@@C}HHADj`"],"js":[{"coupling":1.11,"multiplicity":"d"},{"coupling":7.42,"multiplicity":"d"}]}]},{"from":7.46835,"to":7.70975,"integration":2,"signals":[{"delta":7.53,"nbAtoms":1,"multiplicity":"dd","atoms":[19],"diaIDs":["foAab@NDlxDrdsOZwLDhtD@AC@@C}HHADj`"],"js":[{"coupling":8.21,"multiplicity":"d"},{"coupling":1.11,"multiplicity":"d"}]},{"delta":7.64,"nbAtoms":1,"multiplicity":"dd","atoms":[20],"diaIDs":["foAab@NZlxDrdsKNLEIT@@AS@@C}HHADj`"],"js":[{"coupling":7.9,"multiplicity":"d"},{"coupling":7.9,"multiplicity":"d"}]}]},{"from":8.079337500000001,"to":8.2006625,"integration":1,"signals":[{"delta":8.14,"nbAtoms":1,"multiplicity":"d","atoms":[15],"diaIDs":["foAab@NZlxDrdsKKwLyHt@@EC@@C}HHADj`"],"js":[{"coupling":8.53,"multiplicity":"d"}]}]},{"from":8.5093375,"to":8.6306625,"integration":1,"signals":[{"delta":8.57,"nbAtoms":1,"multiplicity":"d","atoms":[16],"diaIDs":["foAab@JPqhDrdmrmsbUYuL@A@@@C}HHADj`"],"js":[{"coupling":8.53,"multiplicity":"d"}]}]}],"meta":{"mw":189.16958,"mf":"C10H7NO3","em":189.042594,"unsaturation":8}},{"smiles":"B(C2(=CC(OCC1(=CC=CC=C1))=CC=C2))(O)O","solvent":"DMSO","nucleus":"1H","names":["3-(benzyloxy)phenylboronic","acid"],"ocl":{"idCode":"fhiAb@@N}j`RfUYmyxjpZB@BB`@@@","coordinates":"!BM{uH_S\\B?g}H@c]}MwuH__z@?g|w_D`BR@J~`C]}?h@"},"jcampURL":"./jcamp/164784.jdx","ranges":[{"from":5.05,"to":5.1499999999999995,"integration":2,"signals":[{"delta":5.1,"nbAtoms":2,"multiplicity":"s","atoms":[17,18],"diaIDs":["fdyAa@BJtBYyPYEEEDmEXdfRCFBBbh@@@A~dD@bUP","fdyAa@HXdBYQPIK\\k^rheAcU@DT@@@@RB@QJh"]}]},{"from":6.99,"to":7.09,"integration":1,"signals":[{"delta":7.04,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":7.21,"to":7.31,"integration":1,"signals":[{"delta":7.26,"nbAtoms":1,"multiplicity":"m","atoms":[21],"diaIDs":["fdyAa@DAbBY}PYEDhhddmKEVLzj@@@J`aB`C}HHADj`"]}]},{"from":8.01,"to":8.110000000000001,"integration":2,"signals":[{"delta":8.06,"nbAtoms":2,"multiplicity":"s","atoms":[27,28],"diaIDs":["fdyAa@AAbBY}PYEDeBeDeCJLlz@Bh@J`@A~dD@bUP"]}]}],"meta":{"mw":228.05422,"mf":"C13H13O3B","em":228.095775,"unsaturation":null}},{"smiles":"B(C=1(C=C(Br)C=CC=1))(O)O","solvent":"DMSO","nucleus":"1H","names":["3-bromophenylboronic","acid"],"ocl":{"idCode":"deTDPAdLSjCHhdhYSP@U@@@","coordinates":"!BM?uw?Oy?m?uw?_y?M?s~@K_}"},"jcampURL":"./jcamp/164790.jdx","meta":{"mw":200.82664,"mf":"C6H6O2BBr","em":199.964421,"unsaturation":null}},{"smiles":"B(C=1(C=CC(C(C)(C)C)=CC=1))(O)O","solvent":"DMSO","nucleus":"1H","names":["4-(tert-butyl)phenylboronic","acid"],"ocl":{"idCode":"dklD`@RJAInUvnFh@Jh@@","coordinates":"!B?g~w?Tc}bOs~_pc}bOw~_tc}rNsm[xcu"},"jcampURL":"./jcamp/164796.jdx","ranges":[{"from":1.24,"to":1.34,"integration":9,"signals":[{"delta":1.29,"nbAtoms":9,"multiplicity":"m","atoms":[19,20,21,22,23,24,25,26,27],"diaIDs":["dg\\DPClIgZCHeHhTliJuT@EP@Ota@QJh"]}]},{"from":7.329737499999999,"to":7.4502625,"integration":2,"signals":[{"delta":7.39,"nbAtoms":2,"multiplicity":"d","atoms":[17,18],"diaIDs":["dg\\DPHpIeJAI[e]hYj`@j`@_iB@bUP"],"js":[{"coupling":8.21,"multiplicity":"d"}]}]},{"from":7.729925,"to":7.850075,"integration":2,"signals":[{"delta":7.79,"nbAtoms":2,"multiplicity":"d","atoms":[15,16],"diaIDs":["dg\\DPClIgZCHhhdiDxwPDEUP@Ota@QJh"],"js":[{"coupling":8.06,"multiplicity":"d"}]}]}],"meta":{"mw":178.0381,"mf":"C10H15O2B","em":178.11651,"unsaturation":null}},{"smiles":"S1(C(Cl)=CC=C1(B(O)O))","solvent":"DMSO","nucleus":"1H","names":["5-chloro-2-thienylboronic","acid"],"ocl":{"idCode":"didDpNDHa@ajAIe^JjZjP@","coordinates":"!BGqigd~U`Yzq??a}ef]}{U@"},"jcampURL":"./jcamp/164803.jdx","ranges":[{"from":7.0954625,"to":7.204537500000001,"integration":1,"signals":[{"delta":7.15,"nbAtoms":1,"multiplicity":"d","atoms":[9],"diaIDs":["deTDHNDId`bjBXaIf^RZZfj@GzP`HeT"],"js":[{"coupling":3.63,"multiplicity":"d"}]}]},{"from":7.4652625,"to":7.5747374999999995,"integration":1,"signals":[{"delta":7.52,"nbAtoms":1,"multiplicity":"d","atoms":[10],"diaIDs":["deTDHAdIdhb`cjCHhhbiSSTuP@RDADj`"],"js":[{"coupling":3.79,"multiplicity":"d"}]}]},{"from":8.34,"to":8.440000000000001,"integration":2,"signals":[{"delta":8.39,"nbAtoms":2,"multiplicity":"s","atoms":[11,12],"diaIDs":["deTDHHpIeJB`bXaI[e^Fjfi@GzP`HeT"]}]}],"meta":{"mw":162.40376,"mf":"C4H4O2BClS","em":161.971357,"unsaturation":null}},{"smiles":"B(C=1(C=C(Cl)C(=CC=1)Cl))(O)O","solvent":"DMSO","nucleus":"1H","names":["3,4-dichlorophenylboronic","acid"],"ocl":{"idCode":"dmtDpITH`h`ZAIf]yn``J`@@","coordinates":"!BmpO~_s_|bOtw?W_}]?sW?G_}?`@"},"jcampURL":"./jcamp/164809.jdx","ranges":[{"from":7.5600000000000005,"to":7.849875,"integration":3,"signals":[{"delta":7.61,"nbAtoms":1,"multiplicity":"m","atoms":[13],"diaIDs":["dcLDHEtIdhchbZCHhhmDXppPQT@C}HPDRj@"]},{"delta":7.72,"nbAtoms":1,"multiplicity":"dd","atoms":[11],"diaIDs":["dcLDHEtIdhcj@XaIf[nZXHJJ@A~dHBIU@"],"js":[{"coupling":1.26,"multiplicity":"d"},{"coupling":7.9,"multiplicity":"d"}]},{"delta":7.79,"nbAtoms":1,"multiplicity":"d","atoms":[12],"diaIDs":["dcLDHAdIfjAXcXaIfUe[hBBj@A~dHBIU@"],"js":[{"coupling":7.9,"multiplicity":"d"}]}]},{"from":7.9,"to":8,"integration":2,"signals":[{"delta":7.95,"nbAtoms":2,"multiplicity":"s","atoms":[14,15],"diaIDs":["dcLDHHpIeJBXcXcHeMDeBJuPAD@C}HPDRj@"]}]}],"meta":{"mw":190.8207,"mf":"C6H5O2BCl2","em":189.975964,"unsaturation":null}},{"smiles":"C=1(B(O)O)(C(Cl)=CC=CC=1Cl)","solvent":"DMSO","nucleus":"1H","names":["2,6-dichlorophenylboronic","acid","2,6-dichlorophenylboronic acid","2,6-Dichlorphenylboronsäure"],"ocl":{"idCode":"dmtDpITHbjChaIfVYa`Hb`@@","coordinates":"!BrOs~@@c}BOsW?Dc|?`AH?W_}?`@"},"jcampURL":"./jcamp/164815.jdx","ranges":[{"from":7.3,"to":7.3999999999999995,"integration":3,"signals":[{"delta":7.35,"nbAtoms":3,"multiplicity":"m","atoms":[11,12,13],"diaIDs":["dcLDHHpIeJChbXaI[f[WZhH`@A~dHBIU@","dcLDHEtIeh`XbZAIeY~kh@bj@A~dHBIU@"]}]},{"from":8.549999999999999,"to":8.65,"integration":2,"signals":[{"delta":8.6,"nbAtoms":2,"multiplicity":"s","atoms":[14,15],"diaIDs":["dcLDHEtIdh`ZBXaIf^v[hHBj@A~dHBIU@"]}]}],"meta":{"mw":190.8207,"mf":"C6H5O2BCl2","em":189.975964,"unsaturation":null,"rn":"73852-17-2","mfcd":"MFCD00064869","mpLow":"153","mpHigh":"154"}},{"smiles":"B(C=1(C=C(C=O)C=CC=1))(O)O","solvent":"DMSO","nucleus":"1H","names":["3-formylphenylboronic","acid"],"ocl":{"idCode":"dmtL`@eQhLbTRTL[f@Bh@@","coordinates":"!BR@HH@x`B?g~H?Xa}?g~H@ox@ROt"},"jcampURL":"./jcamp/164821.jdx","ranges":[{"from":7.51145,"to":7.64855,"integration":1,"signals":[{"delta":7.58,"nbAtoms":1,"multiplicity":"t","atoms":[14],"diaIDs":["dcLLPDWPfYhLbfbRagCL@EP@Ota@QJh"],"js":[{"coupling":7.42,"multiplicity":"t"}]}]},{"from":7.876975000000001,"to":8.003025000000001,"integration":1,"signals":[{"delta":7.94,"nbAtoms":1,"multiplicity":"dt","atoms":[],"diaIDs":[],"js":[{"coupling":1.42,"multiplicity":"t"},{"coupling":7.58,"multiplicity":"d"}]}]},{"from":8.0381375,"to":8.1618625,"integration":1,"signals":[{"delta":8.1,"nbAtoms":1,"multiplicity":"dt","atoms":[],"diaIDs":[],"js":[{"coupling":1.11,"multiplicity":"t"},{"coupling":7.27,"multiplicity":"d"}]}]},{"from":8.219999999999999,"to":8.32,"integration":3,"signals":[{"delta":8.27,"nbAtoms":3,"multiplicity":"m","atoms":[12,16,17],"diaIDs":["dcLLPHsPfThLbTtRTHsU@AH@Ota@QJh","dcLLPIWPfQhDfUgZf`@ih@GzP`HeT","dcLLPAWPfYhDfYWyn`HFh@GzP`HeT"]}]},{"from":9.969999999999999,"to":10.07,"integration":1,"signals":[{"delta":10.02,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]}],"meta":{"mw":149.94058,"mf":"C7H7O3B","em":150.048825,"unsaturation":null}},{"smiles":"B(O)(O)C=1(C=CC(S(=O)(=O)C)=CC=1)","solvent":"DMSO","nucleus":"1H","names":["4-[(methylsulfonyl)phenylboronic","acid"],"ocl":{"idCode":"dklBPHSS@HV`rRPsIYPYV`@j@@","coordinates":"!BRDJAwu_|rCw~pC^}MwsW`m\\CUxK~@G^}"},"jcampURL":"./jcamp/164827.jdx","ranges":[{"from":3.16,"to":3.26,"integration":3,"signals":[{"delta":3.21,"nbAtoms":3,"multiplicity":"s","atoms":[13,14,15],"diaIDs":["dg\\BpAgSBYj`THrJJIJJrMtAATl@C}HPDRj@","dg\\BpHsSBYR`THRVyWZFZh@IX@GzP`HeT"]}]},{"from":7.83,"to":7.93,"integration":1,"signals":[{"delta":7.88,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":7.96,"to":8.06,"integration":1,"signals":[{"delta":8.01,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":8.3788125,"to":8.481187499999999,"integration":2,"signals":[{"delta":8.43,"nbAtoms":2,"multiplicity":"d","atoms":[20,21],"diaIDs":["dg\\BpLH{BYPHv`rIRFIKJRmK@AT@C}HPDRj@"],"js":[{"coupling":0.95,"multiplicity":"d"}]}]}],"meta":{"mw":200.02146,"mf":"C7H9O4BS","em":200.03146,"unsaturation":null}},{"smiles":"C1(=C(B(O)O)C=CC(=C1)OC)(C=O)","solvent":"DMSO","nucleus":"1H","names":["2-formyl-4-methoxyphenylboronic","acid"],"ocl":{"idCode":"dklB`@e]Z`rIQQIQWaXBBj@@","coordinates":"!BR@JH__y?R@IH_[]}bGvH@oy?MpJH@da}"},"jcampURL":"./jcamp/164833.jdx","ranges":[{"from":3.79,"to":3.8899999999999997,"integration":3,"signals":[{"delta":3.84,"nbAtoms":3,"multiplicity":"s","atoms":[19,20,21],"diaIDs":["dg\\BPDt{BYV`RUe[VxZ`@ih@GzP`HeT"]}]},{"from":7.156375,"to":7.283625,"integration":1,"signals":[{"delta":7.22,"nbAtoms":1,"multiplicity":"dd","atoms":[16],"diaIDs":["dg\\BPHsSBYR`RVye_eZhBAh@GzP`HeT"],"js":[{"coupling":8.21,"multiplicity":"d"},{"coupling":2.69,"multiplicity":"d"}]}]},{"from":7.3368375,"to":7.4431625,"integration":1,"signals":[{"delta":7.39,"nbAtoms":1,"multiplicity":"d","atoms":[14],"diaIDs":["dg\\BPBt{BYV`rJJJIIFMLDEDt@C}HPDRj@"],"js":[{"coupling":2.53,"multiplicity":"d"}]}]},{"from":7.5597375,"to":7.6802625,"integration":1,"signals":[{"delta":7.62,"nbAtoms":1,"multiplicity":"d","atoms":[15],"diaIDs":["dg\\BPDWSBYz`rJZJIJJcLpDET@C}HPDRj@"],"js":[{"coupling":8.21,"multiplicity":"d"}]}]},{"from":10.17,"to":10.270000000000001,"integration":1,"signals":[{"delta":10.22,"nbAtoms":1,"multiplicity":"s","atoms":[13],"diaIDs":["dg\\BPIWSBYj`rJJIQQXmtAAUL@C}HPDRj@"]}]}],"meta":{"mw":179.96646,"mf":"C8H9O4B","em":180.05939,"unsaturation":null}},{"smiles":"C1(B(O)O)(=C(C=CC(=C1)OC)C=O)","solvent":"DMSO","nucleus":"1H","names":["2-formyl-5-methoxyphenylboronic","acid"],"ocl":{"idCode":"dklB`@e]Z`rIQQISGaXBBj@@","coordinates":"!BR@JH__y?b@JH?[_}bGvH@c\\B?g|H@t`B"},"jcampURL":"./jcamp/164839.jdx","meta":{"mw":179.96646,"mf":"C8H9O4B","em":180.05939,"unsaturation":null}},{"smiles":"S1(C=C(C=C1(B(O)O))C)","solvent":"DMSO","nucleus":"1H","names":["4-Methyl-2-thienylboric","acid"],"ocl":{"idCode":"didDPFx@`jAJYyrjYj`@","coordinates":"!BE|qhsNk@W~WepEe?AqSLZ@"},"jcampURL":"./jcamp/164845.jdx","meta":{"mw":141.98558,"mf":"C5H7O2BS","em":142.02598,"unsaturation":null}},{"smiles":"C=12(OC3(=CC=CC=C3(SC=1C=CC=C2B(O)O)))","solvent":"DMSO","nucleus":"1H","names":["4-phenoxathiinylboronic","acid"],"ocl":{"idCode":"fhyAa@N^B@HmPYHhhhdmLYSdcZ]PA@AEP@@@","coordinates":"!BM?rH@oz@uww~@Ha}bHKW@k_|b@Hh@k]}O`@h_\\aBmpH"},"jcampURL":"./jcamp/164852.jdx","meta":{"mw":244.07746,"mf":"C12H9O3BS","em":244.036545,"unsaturation":null}},{"smiles":"C=2(B(O)O)(C1(=NC=CC=C1C=CC=2))","solvent":"DMSO","nucleus":"1H","names":["8-quinolinylboronic","acid"],"ocl":{"idCode":"dk^D`FAHhDfye[GUNh@@@@@","coordinates":"!BmpKW_PF@J@Jw@ha}?`C~@H`Bb@Hw@ox@"},"jcampURL":"./jcamp/164858.jdx","ranges":[{"from":7.57,"to":7.72,"integration":2,"signals":[{"delta":7.62,"nbAtoms":1,"multiplicity":"m","atoms":[20],"diaIDs":["dg~DPBNpf]hLbbRRRaeMJp@@EP@C}HPDRj@"]},{"delta":7.67,"nbAtoms":1,"multiplicity":"m","atoms":[16],"diaIDs":["dg~DPItpfQhDfUeVZY[`@HJ@@GzP`HeT"]}]},{"from":8.0477625,"to":8.1722375,"integration":1,"signals":[{"delta":8.11,"nbAtoms":1,"multiplicity":"dd","atoms":[19],"diaIDs":["dg~DPNNpf]hLbbbTQac]Jp@@EP@C}HPDRj@"],"js":[{"coupling":1.58,"multiplicity":"d"},{"coupling":8.21,"multiplicity":"d"}]}]},{"from":8.2193375,"to":8.340662499999999,"integration":1,"signals":[{"delta":8.28,"nbAtoms":1,"multiplicity":"dd","atoms":[18],"diaIDs":["dg~DPNNpf]hLbbbTVQcCJp@@EP@C}HPDRj@"],"js":[{"coupling":1.58,"multiplicity":"d"},{"coupling":6.95,"multiplicity":"d"}]}]},{"from":8.427362500000001,"to":8.5526375,"integration":1,"signals":[{"delta":8.49,"nbAtoms":1,"multiplicity":"dd","atoms":[15],"diaIDs":["dg~DPNePfZhLbbbTTrKB]pDAP@@C}HPDRj@"],"js":[{"coupling":8.37,"multiplicity":"d"},{"coupling":1.74,"multiplicity":"d"}]}]},{"from":8.8925,"to":9.007499999999999,"integration":1,"signals":[{"delta":8.95,"nbAtoms":1,"multiplicity":"dd","atoms":[17],"diaIDs":["dg~DPDNpfUhDfUmgjZ]`@@b`@GzP`HeT"],"js":[{"coupling":4.26,"multiplicity":"d"},{"coupling":1.74,"multiplicity":"d"}]}]}],"meta":{"mw":172.97852,"mf":"C9H8NO2B","em":173.064809,"unsaturation":null}},{"smiles":"B(C1(=CC(SC)=CC=C1))(O)O","solvent":"DMSO","nucleus":"1H","names":["3-(methylsulfanyl)phenylboronic","acid"],"ocl":{"idCode":"dmtDPIT@`ZCIELeCFz`@j@@","coordinates":"!Bu?tH?W_|`W~w?W]}?g|w?G_}?`@"},"jcampURL":"./jcamp/164864.jdx","meta":{"mw":168.02346,"mf":"C7H9O2BS","em":168.04163,"unsaturation":null}},{"smiles":"C(OC=1(C=C(B(O)O)C=CC=1))(F)(F)F","solvent":"DMSO","nucleus":"1H","names":["3-(trifluoromethoxy)phenylboronic","acid"],"ocl":{"idCode":"dg\\LHBNpdDdLdMhLbdJbRadkUP@U@@@","coordinates":"!BA~K`bmY?UtHWOU]B`U}WOU\\}?e~WPox`Ust"},"jcampURL":"./jcamp/164871.jdx","ranges":[{"from":7.33,"to":7.43,"integration":1,"signals":[{"delta":7.38,"nbAtoms":1,"multiplicity":"m","atoms":[15],"diaIDs":["do|LhHrPfThCdKdGdDenUohUj`BJh@GzP`HeT"]}]},{"from":7.430000000000001,"to":7.53,"integration":1,"signals":[{"delta":7.48,"nbAtoms":1,"multiplicity":"m","atoms":[16],"diaIDs":["do|LhHrPfThCdKdGdDenUohUj`BJh@GzP`HeT"]}]},{"from":7.65,"to":7.8590875,"integration":2,"signals":[{"delta":7.7,"nbAtoms":1,"multiplicity":"s","atoms":[14],"diaIDs":["do|LhBWPf^hCdKdGdDfYeyii``hjh@GzP`HeT"]},{"delta":7.8,"nbAtoms":1,"multiplicity":"d","atoms":[17],"diaIDs":["do|LhAePfZhCdKdGdLbbbRfJd[hBBjj@A~dHBIU@"],"js":[{"coupling":7.27,"multiplicity":"d"}]}]},{"from":8.27,"to":8.370000000000001,"integration":2,"signals":[{"delta":8.32,"nbAtoms":2,"multiplicity":"s","atoms":[18,19],"diaIDs":["do|LhFWPfQhCdKdGdDfUeyjn`BJjh@GzP`HeT","do|LhBmpfYdEdMdChLbbbRtblXXHHjj@A~dHBIU@"]}]}],"meta":{"mw":205.92664,"mf":"C7H6O3BF3","em":206.036209,"unsaturation":null}},{"smiles":"C(C=1(C=C(B(O)O)C=CC=1))(F)(F)F","solvent":"DMSO","nucleus":"1H","names":["3-(trifluoromethyl)phenylboronic","acid"],"ocl":{"idCode":"dklDHMLIAICIAZCHiCDeCAfj@Bh@@","coordinates":"!BA~wV@A@uysuWPhF_esuWO_z_EtIWO_z`"},"jcampURL":"./jcamp/164877.jdx","meta":{"mw":189.92764,"mf":"C7H6O2BF3","em":190.041294,"unsaturation":null}},{"smiles":"C=1(C2(=C(C=CC=1)SC(=N2)O))","solvent":"DMSO","nucleus":"1H","names":["1,3-benzothiazol-2-ol"],"ocl":{"idCode":"devH`Bp@cIEEBdUCMR@D@@","coordinates":"!BI{QHGK|EBf@E`@CyQLSDID@E"},"jcampURL":"./jcamp/164883.jdx","meta":{"mw":151.1887,"mf":"C7H5NOS","em":151.009184,"unsaturation":null}},{"smiles":"N1(C(CC(CC1(C)C)=O)(C)C)","solvent":"DMSO","nucleus":"1H","names":["2,2,6,6-tetramethyltetrahydro-4(1H)-pyridinone"],"ocl":{"idCode":"dmvH@FAIeZZfZjjh@@","coordinates":"!B`[}wWZbCpW|awra}f]~W_DB|in|"},"jcampURL":"./jcamp/164890.jdx","ranges":[{"from":1.06,"to":1.1600000000000001,"integration":1,"signals":[{"delta":1.11,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]},{"from":2.12,"to":2.2199999999999998,"integration":1,"signals":[{"delta":2.17,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]}],"meta":{"mw":155.23998,"mf":"C9H17NO","em":155.131014,"unsaturation":2}},{"smiles":"C1(C2(C(CO1)O2))","solvent":"CDCl3","nucleus":"1H","names":["3,6-dioxabicyclo[3.1.0]hexane"],"ocl":{"idCode":"gGp`ATiWDvjj@@","coordinates":"!BFCRw[GT`N`Acb@"},"jcampURL":"./jcamp/164897.jdx","meta":{"mw":86.08964,"mf":"C4H6O2","em":86.03678,"unsaturation":2}},{"smiles":"N1(N=C(C(F)(F)F)C(S(=O)(=O)Cl)=C1)(C)","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-sulfonyl","chloride","1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-sulfonyl chloride","1-Methyl-3-(trifluormethyl)-1H-pyrazol-4-sulfonylchlorid"],"ocl":{"idCode":"dg]DhNeLBH`HVPvPNPrJPqQZQ]LmKUU@@","coordinates":"!BR@HH?IldKF\\@?nT_za|lFAbSs]B@LRPd?g|"},"jcampURL":"./jcamp/164903.jdx","meta":{"mw":248.61176,"mf":"C5H4N2O2ClF3S","em":247.963409,"unsaturation":null,"rn":"519056-67-8","mfcd":"MFCD04115368","mpLow":"34","mpHigh":"36"}},{"smiles":"C1(CCNCCN1(C(OC(C)(C)C)=O))","solvent":"CDCl3","nucleus":"1H","names":["tert-butyl","1,4-diazepane-1-carboxylate"],"ocl":{"idCode":"dg]D@LLDrJIQRIUG[UUUU@@","coordinates":"!BBHIH@wx@BHJOxcARR@M~@HV_V\\BFpORxl}`"},"jcampURL":"./jcamp/164909.jdx","ranges":[{"from":1.3399999999999999,"to":1.44,"integration":9,"signals":[{"delta":1.39,"nbAtoms":9,"multiplicity":"s","atoms":[18,19,20,21,22,23,24,25,26],"diaIDs":["do}D`BjUBYrJIJIRjSajjijjbJ@_iB@bUP","do}D`DjUBYrJIISPjQajjijjbJ@_iB@bUP","do}D`DzUBYRYUvvfzjjfjjHhA~dHBIU@","do}D`HZUBYRYU^vfzjjfjh@_iB@bUP","do}D`AoNBYrIRHsQIJwjjZjj@GzP`HeT"]}]},{"from":1.56,"to":1.6600000000000001,"integration":2,"signals":[{"delta":1.61,"nbAtoms":2,"multiplicity":"m","atoms":[29,30],"diaIDs":["do}D`AoNBYrIRHsQIJwjjZjj@GzP`HeT"]}]},{"from":2.6500000000000004,"to":2.75,"integration":4,"signals":[{"delta":2.7,"nbAtoms":4,"multiplicity":"m","atoms":[27,28,32,33],"diaIDs":["do}D`AoNBYrIRHsQIJwjjZjj@GzP`HeT"]}]},{"from":3.23,"to":3.3299999999999996,"integration":4,"signals":[{"delta":3.28,"nbAtoms":4,"multiplicity":"m","atoms":[14,15,16,17],"diaIDs":["do}D`DWaBYrJJIQKFRUjjZjjbJ@_iB@bUP","do}D`D[aBYrJJIQKFRUjjZjjbJ@_iB@bUP"]}]}],"meta":{"mw":200.2808,"mf":"C10H20N2O2","em":200.152478,"unsaturation":2}},{"smiles":"C(N1(CCNCC1))(=O)OC(C)(C)C","solvent":"CDCl3","nucleus":"1H","names":["tert-butyl","tetrahydropyrazine-1(2H)-carboxylate"],"ocl":{"idCode":"dkmD@LLDrJIQRIWSZjjj`@","coordinates":"!BbDKH?Wz@`[?W_@bBrOvwoZ@Fo`B~`@aB"},"jcampURL":"./jcamp/164915.jdx","ranges":[{"from":1.27,"to":1.37,"integration":9,"signals":[{"delta":1.32,"nbAtoms":9,"multiplicity":"s","atoms":[17,18,19,20,21,22,23,24,25],"diaIDs":["dg]D`D[aBYrJJIQGRMMUSUUQE@Ota@QJh","dg]D`DhYBYRYU{ZijjijjbJ@_iB@bUP","dg]D`AoNBYrIRHsQIG]USUU@C}HPDRj@"]}]},{"from":2.6100000000000003,"to":2.71,"integration":4,"signals":[{"delta":2.66,"nbAtoms":4,"multiplicity":"m","atoms":[26,27,28,29],"diaIDs":["dg]D`AoNBYrIRHsQIG]USUU@C}HPDRj@"]}]},{"from":3.2,"to":3.3,"integration":4,"signals":[{"delta":3.25,"nbAtoms":4,"multiplicity":"m","atoms":[13,14,15,16],"diaIDs":["dg]D`HXYBYRYW[Zijjijj@GzP`HeT","dg]D`D[aBYrJJIQGRMMUSUUQE@Ota@QJh"]}]}],"meta":{"mw":186.25392,"mf":"C9H18N2O2","em":186.136828,"unsaturation":2}},{"smiles":"C=1(NC(=O)C)(C=C(N)C=CC=1C)","solvent":"CDCl3","nucleus":"1H","names":["N1-(5-amino-2-methylphenyl)acetamide","N1-(5-Amino-2-methylphenyl)acetamid"],"ocl":{"idCode":"dcMH@DtDf^Y^UZ`HH@@","coordinates":"!B?`Cw?Lc|M?u~_{_|MpNH?]\\Cm?sw_@"},"jcampURL":"./jcamp/164921.jdx","ranges":[{"from":2.1,"to":2.2399999999999998,"integration":5,"signals":[{"delta":2.15,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]},{"delta":2.15,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]},{"delta":2.17,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]},{"delta":2.19,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]},{"delta":2.19,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]},{"from":6.3473625,"to":6.4726375,"integration":1,"signals":[{"delta":6.41,"nbAtoms":1,"multiplicity":"dd","atoms":[21],"diaIDs":["dkmH`JMPfTefUyzZBBF`@_iB@bUP"],"js":[{"coupling":8.06,"multiplicity":"d"},{"coupling":2.05,"multiplicity":"d"}]}]},{"from":6.8801250000000005,"to":6.999875,"integration":1,"signals":[{"delta":6.94,"nbAtoms":1,"multiplicity":"d","atoms":[17],"diaIDs":["dkmH`BgPfTfYuv[hHBi`@_iB@bUP"],"js":[{"coupling":7.9,"multiplicity":"d"}]}]},{"from":7.307437500000001,"to":7.4125625,"integration":1,"signals":[{"delta":7.36,"nbAtoms":1,"multiplicity":"d","atoms":[16],"diaIDs":["dkmH`H{PfTee[VXZ@Hi`@_iB@bUP"],"js":[{"coupling":2.05,"multiplicity":"d"}]}]}],"meta":{"mw":164.20728,"mf":"C9H12N2O","em":164.094963,"unsaturation":5,"rn":"5434-30-0","mfcd":"MFCD00047859","mpLow":"141","mpHigh":"142"}},{"smiles":"C1=2(NCCCC1=CC=CC=2C)","solvent":"CDCl3","nucleus":"1H","names":["8-methyl-1,2,3,4-tetrahydroquinoline"],"ocl":{"idCode":"dmN@@@RfV[kaV`bH`@@","coordinates":"!Bb@Jw@ox@RGw~@Dc|m?rH@oy?bOt"},"jcampURL":"./jcamp/164927.jdx","ranges":[{"from":1.94,"to":2.04,"integration":2,"signals":[{"delta":1.99,"nbAtoms":2,"multiplicity":"m","atoms":[14,15],"diaIDs":["dcn@`DBYRYVvZZ]jh@bHb`GzP`HeT","dcn@`NBYRYegVFU`Hbh`A~dHBIU@"]}]},{"from":2.08,"to":2.1799999999999997,"integration":3,"signals":[{"delta":2.13,"nbAtoms":3,"multiplicity":"s","atoms":[20,21,22],"diaIDs":["dcn@`JBYRVYV~e]hHHh`A~dHBIU@","dcn@`BBYRYUUjZUjj@HHb`GzP`HeT"]}]},{"from":2.7738,"to":2.9061999999999997,"integration":2,"signals":[{"delta":2.84,"nbAtoms":2,"multiplicity":"t","atoms":[17,18],"diaIDs":["dcn@`NBYrJJIQFMtkTE@TQE@Ota@QJh"],"js":[{"coupling":6.48,"multiplicity":"t"}]}]},{"from":3.37,"to":3.4699999999999998,"integration":2,"signals":[{"delta":3.42,"nbAtoms":2,"multiplicity":"m","atoms":[12,13],"diaIDs":["dcn@`IBYRYVUzY]`@jh`A~dHBIU@","dcn@`DBYRYVvZZ]jh@bHb`GzP`HeT"]}]},{"from":6.54145,"to":6.67855,"integration":1,"signals":[{"delta":6.61,"nbAtoms":1,"multiplicity":"t","atoms":[23],"diaIDs":["dcn@`BBYRYUUjZUjj@HHb`GzP`HeT"],"js":[{"coupling":7.42,"multiplicity":"t"}]}]},{"from":6.843025,"to":6.976975,"integration":1,"signals":[{"delta":6.91,"nbAtoms":1,"multiplicity":"t","atoms":[],"diaIDs":[],"js":[{"coupling":6.79,"multiplicity":"t"}]}]}],"meta":{"mw":147.22022,"mf":"C10H13N","em":147.104799,"unsaturation":5}},{"smiles":"N2(C1(=C(N)C=CC=C1))(CCOCC2)","solvent":"CDCl3","nucleus":"1H","names":["2-morpholinoaniline","2-Morpholinoanilin"],"ocl":{"idCode":"dk]H@JdDiWYgJmNjhHB@@","coordinates":"!B?g~w?G]}mwvw?K]}m?s~o?x@mwvw__y?"},"jcampURL":"./jcamp/164933.jdx","meta":{"mw":178.23416,"mf":"C10H14N2O","em":178.110613,"unsaturation":5,"rn":"5585-33-1","mfcd":"MFCD00047408","mpLow":"98","mpHigh":"99"}},{"smiles":"C=1(C(=CC(=CC=1)CN2(CCOCC2))I)","solvent":"CDCl3","nucleus":"1H","names":["4-(3-iodobenzyl)morpholine"],"ocl":{"idCode":"dg~H`AlJsHhdhUDeSG\\@EUTP@@","coordinates":"!BBCwHoKz?|CtHo[y?rGpHO[y?rKrHOPb}RGp"},"jcampURL":"./jcamp/164951.jdx","meta":{"mw":303.13816,"mf":"C11H14NOI","em":303.012012,"unsaturation":5}},{"smiles":"C2(=C(C=CC(C=1(SC=CN=1))=C2)C(=O)O)","solvent":"DMSO","nucleus":"1H","names":["4-(1,3-thiazol-2-yl)benzoic","acid","4-(1,3-thiazol-2-yl)benzoic acid","4-(1,3-Thiazol-2-yl)-benzoesäure"],"ocl":{"idCode":"dg~D`LNpBDigm]ljUid@Ih@@","coordinates":"!BmpHdUBZ`MpNM|Gz?MpKW_S_}mpKwoPE?u{p"},"jcampURL":"./jcamp/164957.jdx","meta":{"mw":205.23658,"mf":"C10H7NO2S","em":205.019749,"unsaturation":null,"rn":"266369-49-7","mfcd":"MFCD08275675","mpLow":"239","mpHigh":"241"}},{"smiles":"C=1(C=C(C=CC=1(C=O))C=2(SC=CN=2))","solvent":"CDCl3","nucleus":"1H","names":["4-(1,3-thiazol-2-yl)benzaldehyde","4-(1,3-Thiazol-2-yl)-benzaldehyd"],"ocl":{"idCode":"dk^H`LL@aJY{W\\jUid@I`@@","coordinates":"!BmwqDUDZ`m?tMlOy?u?pwo[]}m?pOOU_\\"},"jcampURL":"./jcamp/164963.jdx","meta":{"mw":189.23758,"mf":"C10H7NOS","em":189.024834,"unsaturation":null,"rn":"198904-53-9","mfcd":"MFCD06797780","mpLow":"90","mpHigh":"91"}},{"smiles":"C1(COC(CC1)C(=O)O)","solvent":"CDCl3","nucleus":"1H","names":["tetrahydropyran-2-carboxylic","acid","tetrahydropyran-2-carboxylic acid","Tetrahydropyran-2-carbonsäure"],"ocl":{"idCode":"didL@@PdfyWaZjj@@","coordinates":"!B?`Bw@h`BbGw~@H`BbOs~@@"},"jcampURL":"./jcamp/164969.jdx","meta":{"mw":130.1424,"mf":"C6H10O3","em":130.062995,"unsaturation":2,"rn":"51673-83-7","mfcd":"MFCD07779239","bpLow":"88","bpHigh":95,"bpPressure":0.2}},{"smiles":"C1(COC(CC1)C(=O)Cl)","solvent":"CDCl3","nucleus":"1H","names":["tetrahydropyran-2-carbonyl","chloride"],"ocl":{"idCode":"didD`DHHaInUxYjj`@","coordinates":"!BbGw~_x`BbGw~@H`BbOs~@@"},"jcampURL":"./jcamp/164975.jdx","meta":{"mw":148.58846,"mf":"C6H9O2Cl","em":148.029107,"unsaturation":2}},{"smiles":"C=1(C=CC=2(N(C=CC=2(C=1))C))(CN)","solvent":"CDCl3","nucleus":"1H","names":["(1-methyl-1H-indol-5-yl)methylamine"],"ocl":{"idCode":"dcm@@@uJf]}IafhDBh@@","coordinates":"!BGqhlFAko?`@w_ULXMpHw@m_}MpHw_P"},"jcampURL":"./jcamp/164981.jdx","meta":{"mw":160.21928,"mf":"C10H12N2","em":160.100048,"unsaturation":6}},{"smiles":"C1(=CC=C2(N(C=CC2(=C1))C))(C#N)","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-1H-indole-5-carbonitrile"],"ocl":{"idCode":"dcm@@@eIYVu[iW`@ib@@","coordinates":"!BBOvH_Tc|?g~H_Xa}?g?`zfAeKF\\ZGp"},"jcampURL":"./jcamp/164987.jdx","meta":{"mw":156.18752,"mf":"C10H8N2","em":156.068748,"unsaturation":8}},{"smiles":"C=2(C=C(C1(=C(C(O)=O)SC(C)=N1))C=CC=2)","solvent":"DMSO","nucleus":"1H","names":["2-methyl-4-phenyl-1,3-thiazole-5-carboxylic","acid","2-methyl-4-phenyl-1,3-thiazole-5-carboxylic acid","2-Methyl-4-phenyl-1,3-thiazol-5-carbonsäure"],"ocl":{"idCode":"foA`b@JBd@HrQQQJFEKEKNiff@B@@@","coordinates":"!BIrpX{NhP{zVeXACexqaYWsmTTkA?TVOhX~a?dP"},"jcampURL":"./jcamp/164993.jdx","meta":{"mw":219.26346,"mf":"C11H9NO2S","em":219.035399,"unsaturation":null,"rn":"32002-72-5","mfcd":"MFCD07348569","mpLow":"201","mpHigh":"203"}},{"smiles":"C=1(C=C(C=CC=1)C2(=C(CO)SC(C)=N2))","solvent":"CDCl3","nucleus":"1H","names":["(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanol","(2-Methyl-4-phenyl-1,3-thiazol-5-yl)-methanol"],"ocl":{"idCode":"dg~H`JD@cIEEDcLeeG]Lu@A@@@","coordinates":"!BIrpX{AhP{zVeXACeDq`{UMJp_uEczNOh_uD"},"jcampURL":"./jcamp/164999.jdx","meta":{"mw":205.28034,"mf":"C11H11NOS","em":205.056134,"unsaturation":null,"rn":"857284-12-9","mfcd":"MFCD08690247","mpLow":"143","mpHigh":"147"}},{"smiles":"C=2(C(CN1(C=NC=C1))=CC(C=O)=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["3-(1H-imidazol-1-ylmethyl)benzaldehyde","3-(1H-Imidazol-1-ylmethyl)benzaldehyd"],"ocl":{"idCode":"dg}H@ILLbTRTJbS\\]l@ETi@@","coordinates":"!BrKpHOTb|Og|HOP`}Ok?Ho@`}LIKvoqS[pNd"},"jcampURL":"./jcamp/165005.jdx","meta":{"mw":186.2134,"mf":"C11H10N2O","em":186.079313,"unsaturation":8,"rn":"102432-05-3","mfcd":"MFCD08271917","bpLow":"185","bpPressure":0.1}},{"smiles":"C=1(C(C(O)=O)=CC=2(N(C=CC=2(C=1))C))","solvent":"DMSO","nucleus":"1H","names":["1-methyl-1H-indole-6-carboxylic","acid"],"ocl":{"idCode":"dk^D@AADfyVyzUMh@bhP@","coordinates":"!B?h@w@d`BRGw~@D`BR@I`Y_x@KA`Z{v@Z"},"jcampURL":"./jcamp/165011.jdx","meta":{"mw":175.18646,"mf":"C10H9NO2","em":175.063329,"unsaturation":7}},{"smiles":"C=1(C(=CC=2(N(C=CC=2(C=1))C))C=O)","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-1H-indole-6-carbaldehyde","1-Methyl-1H-indol-6-carboxaldehyd"],"ocl":{"idCode":"dcnH@NAIYVyXYu`BJa@@","coordinates":"!BRGuH@da}?`AH@d`BXFW~@BpXFn}`F`"},"jcampURL":"./jcamp/165017.jdx","meta":{"mw":159.18746,"mf":"C10H9NO","em":159.068414,"unsaturation":7,"rn":"21005-45-8","mfcd":"MFCD08690251","mpLow":"81"}},{"smiles":"C=1(C(=CC=2(N(C=CC=2(C=1))C))CO)","solvent":"CDCl3","nucleus":"1H","names":["(1-methyl-1H-indol-6-yl)methanol","(1-Methyl-1H-indol-6-yl)-methanol"],"ocl":{"idCode":"dcnH@NAIYVyXYv`BJa@@","coordinates":"!BRGuH@da}?`AH@d`BXFW~@BpXFn}`F`"},"jcampURL":"./jcamp/165023.jdx","meta":{"mw":161.20334,"mf":"C10H11NO","em":161.084064,"unsaturation":6,"rn":"199590-00-6","mfcd":"MFCD08690252"}},{"smiles":"C=3(C=C1(C(N(C)C=C1)=CC=3(B2(OC(C(O2)(C)C)(C)C))))","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole","1-Methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol"],"ocl":{"idCode":"flu`b@G@Xb`rQRJJVEJZKCK^Bfjjh@bjD@@","coordinates":"!Br{oPsPHwotxEHCF?R@IMs?j_RGw~@D`Br@I`Y_x@KA`Z{v@Z"},"jcampURL":"./jcamp/165029.jdx","meta":{"mw":257.1398,"mf":"C15H20NO2B","em":257.158709,"unsaturation":null,"rn":"884507-19-1","mfcd":"MFCD08690255","mpLow":"97","mpHigh":"99"}},{"smiles":"C1(=C(CNC)C=C2(N(C=CC2(=C1))C))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-[(1-methyl-1H-indol-6-yl)methyl]amine","N-Methyl-N-[(1-methyl-1H-indol-6-yl)methyl]amin"],"ocl":{"idCode":"dk]@@@uJf]wRXYjA@j`@@","coordinates":"!BG~hlFAh_?`@w?ULXMpIw@k_}mwvw?K]}"},"jcampURL":"./jcamp/165035.jdx","meta":{"mw":174.24616,"mf":"C11H14N2","em":174.115698,"unsaturation":6,"rn":"884507-20-4","mfcd":"MFCD08690256"}},{"smiles":"C1(=CC=CC=C1(CO))(N2(CCCC2))","solvent":"CDCl3","nucleus":"1H","names":["(2-pyrrolidin-1-ylphenyl)methanol","(2-Pyrrolidin-1-ylphenyl)-methanol"],"ocl":{"idCode":"dk^H@JAIYeg^WShHJJH@@","coordinates":"!BRGw~ota}MwuH@oy??g}N`CAMMwt`imRD"},"jcampURL":"./jcamp/165041.jdx","meta":{"mw":177.2461,"mf":"C11H15NO","em":177.115364,"unsaturation":5,"rn":"73051-88-4","mfcd":"MFCD08690257"}},{"smiles":"N1(CCCC1)(C=2(C=CC=CC=2N))","solvent":"CDCl3","nucleus":"1H","names":["2-pyrrolidin-1-ylaniline","2-Pyrrolidin-1-ylanilin"],"ocl":{"idCode":"dcm@@@GIHhdhjwKmPU@P@@","coordinates":"!BM?tPu]z@]pK~_xsXxMk~@M]}]ww~op"},"jcampURL":"./jcamp/165047.jdx","meta":{"mw":162.23516,"mf":"C10H14N2","em":162.115698,"unsaturation":5,"rn":"21627-58-7","mfcd":"MFCD03563756"}},{"smiles":"N1(CCCC1)(C=2(C=CC=CC=2CNC))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-2-pyrrolidin-1-ylbenzylamine"],"ocl":{"idCode":"dg}@@@OIHhdhbbwKmPTPU@@@","coordinates":"!BuwvPQRE`uvI~_ysXtFhWwPD@u?u~o}]B@\\@"},"jcampURL":"./jcamp/165053.jdx","meta":{"mw":190.28892,"mf":"C12H18N2","em":190.146998,"unsaturation":5}},{"smiles":"N2(CC=1(C=C(C#N)C=CC=1))(N=CN=C2)","solvent":"CDCl3","nucleus":"1H","names":["3-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile","3-(1H-1,2,4-Triazol-1-ylmethyl)-benzonitril"],"ocl":{"idCode":"dg|`@@e[rIQIPjIMqwp@URd@@","coordinates":"!BrGuHo\\`B?g?HoTb}ok?H?Db}LCJNO}P{HAd"},"jcampURL":"./jcamp/165059.jdx","meta":{"mw":184.20152,"mf":"C10H8N4","em":184.074896,"unsaturation":9,"rn":"876728-37-9","mfcd":"MFCD08271931","mpLow":"91","mpHigh":"92"}},{"smiles":"C=2(C1(=C(C=CN1C)C(C=O)=CC=2))","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-1H-indole-4-carbaldehyde","1-Methyl-1H-indol-4-carboxaldehyd"],"ocl":{"idCode":"dcnH@AAIYegzQU`Hab@@","coordinates":"!BRGtA_tc}]?u~_vCj?c}`i[^}KJ]jop"},"jcampURL":"./jcamp/165065.jdx","meta":{"mw":159.18746,"mf":"C10H9NO","em":159.068414,"unsaturation":7,"rn":"133994-99-7","mfcd":"MFCD08690261","mpLow":"27","mpHigh":"29"}},{"smiles":"C=2(C1(=C(C=CN1C)C(CO)=CC=2))","solvent":"CDCl3","nucleus":"1H","names":["(1-methyl-1H-indol-4-yl)methanol"],"ocl":{"idCode":"dcnH@AAIYegzQV`Hab@@","coordinates":"!BRGtA_tc}]?u~_vCj?c}`i[^}KJ]jop"},"jcampURL":"./jcamp/165071.jdx","meta":{"mw":161.20334,"mf":"C10H11NO","em":161.084064,"unsaturation":6}},{"smiles":"C1(=CC(C=O)=CC2(=C1NC=N2))","solvent":"DMSO","nucleus":"1H","names":["1H-benzimidazole-5-carbaldehyde","1H-Benzimidazol-5-carboxaldehyd"],"ocl":{"idCode":"dmMH@NTDee[VFUX@ab@@","coordinates":"!BROqpOP`B?k}H_P`CXNi~_rrgXJT"},"jcampURL":"./jcamp/165077.jdx","meta":{"mw":146.14864,"mf":"C8H6N2O","em":146.048013,"unsaturation":7,"rn":"58442-17-4","mfcd":"MFCD08741423","mpLow":"159","mpHigh":"161"}},{"smiles":"C1(=CC(CO)=CC2(=C1NC=N2))","solvent":"DMSO","nucleus":"1H","names":["1H-benzimidazol-5-ylmethanol"],"ocl":{"idCode":"dmMH@NTDee[VFUh@ab@@","coordinates":"!BRGspoPc|?k}H?P`CxFi~_|rgXJT"},"jcampURL":"./jcamp/165083.jdx","meta":{"mw":148.16452,"mf":"C8H8N2O","em":148.063663,"unsaturation":6}},{"smiles":"C1(=CC(Br)=CC2(=C1NC=N2))","solvent":"DMSO","nucleus":"1H","names":["5-bromo-1H-benzimidazole","5-Brom-1H-benzimidazol"],"ocl":{"idCode":"deu@`FdLQIe[ZxY`BFH@@","coordinates":"!B\\KtH?Oz?bOwp@vCj_g|livBe"},"jcampURL":"./jcamp/165089.jdx","meta":{"mw":197.0347,"mf":"C7H5N2Br","em":195.963609,"unsaturation":6,"rn":"4887-88-1","mfcd":"MFCD00160001","mpLow":"130","mpHigh":"134"}},{"smiles":"C(O)(=O)C(=O)O.C(=O)(C(O)=O)O.C=1(C2(=C(C=C(C=1)CNC)N=CN2))","solvent":"DMSO","nucleus":"1H","names":["N-methyl-(1H-benzimidazol-5-ylmethyl)amine","dioxalate","N-Methyl-(1H-benzimidazol-5-ylmethyl)amine di-oxolate","N-Methyl-(1H-benzimidazol-5-ylmethyl)amin Dioxalat"],"ocl":{"idCode":"fa}pH@CQZAAJLDkVQSPESPFJIKKKt\\eZYiiB@j`@@","coordinates":"!B?`BH@k\\B?`@w__zE?`BH@k\\B?`@w_Zb^{~TlI{z?upHSY{_}mwvw`c\\B]?tw?@"},"jcampURL":"./jcamp/165095.jdx","meta":{"mw":341.2751,"mf":"C13H15N3O8","em":341.085917,"unsaturation":8,"rn":"910036-85-0","mfcd":"MFCD09025842","mpLow":"218","mpHigh":"220"}},{"smiles":"C1(=C(OC=C1)C=2(C=CC=C(C=2)C(=O)O))","solvent":"DMSO","nucleus":"1H","names":["3-(2-furyl)benzoic","acid","3-(2-furyl)benzoic acid","3-(2-Furyl)benzoesäure"],"ocl":{"idCode":"dg|L@@QTfyV{^d{Z@Hfa@@","coordinates":"!B@W~woXc}bHHAotc}RGvH``E?lAvv`BRd`KX"},"jcampURL":"./jcamp/165101.jdx","meta":{"mw":188.18152,"mf":"C11H8O3","em":188.047345,"unsaturation":8,"rn":"35461-99-5","mfcd":"MFCD02690979","mpLow":"157","mpHigh":"158"}},{"smiles":"C=2(C=CC(C=1(N(N=C(C=1)CN)C))=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["(1-methyl-5-phenyl-1H-pyrazol-3-yl)methylamine","(1-Methyl-5-phenyl-1H-pyrazol-3-yl)-methylamin"],"ocl":{"idCode":"dg@@@`\\dTTQTrVT]sUT@B@@","coordinates":"!BvCOjDFalPS|@`UNXxBV?lTY_QAQ`IV@eqAP"},"jcampURL":"./jcamp/165107.jdx","meta":{"mw":187.24522,"mf":"C11H13N3","em":187.110947,"unsaturation":7,"rn":"869901-12-2","mfcd":"MFCD08271937"}},{"smiles":"C=2(C=CC(C1(=NN(C(=C1)CN)C))=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["(1-methyl-3-phenyl-1H-pyrazol-5-yl)methylamine","(1-Methyl-3-phenyl-1H-pyrazol-5-yl)-methylamin"],"ocl":{"idCode":"dg@@@aTif^u|X{fj``D@@","coordinates":"!BIuNUxF\\\\_g?\\jK}Ak}V@hYupa?S\\jMrhg_@"},"jcampURL":"./jcamp/165113.jdx","meta":{"mw":187.24522,"mf":"C11H13N3","em":187.110947,"unsaturation":7,"rn":"876728-39-1","mfcd":"MFCD08271943","mpLow":"48","mpHigh":"49"}},{"smiles":"C=2(Cl)(C=C(C=1(SC=C(N=1)CNC))C=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["N-{[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methyl}-N-methylamine","N-{[2-(3-Chlorphenyl)-1,3-thiazol-4-yl]methyl-N-methylamin"],"ocl":{"idCode":"foAPA@IVADBBDfUnwVgEZ`BIjhP@@","coordinates":"!Bvyl_vhY_vvm[Zq?ZQm?gDrW`q|r?onNh_yGcz@"},"jcampURL":"./jcamp/165119.jdx","meta":{"mw":238.74134,"mf":"C11H11N2ClS","em":238.033145,"unsaturation":null,"rn":"864068-99-5","mfcd":"MFCD08690268"}},{"smiles":"C(=O)(O)C=1(SC(=CC=1)C2(=CC=CO2))","solvent":"DMSO","nucleus":"1H","names":["5-(2-furyl)thiophene-2-carboxylic","acid","5-(2-furyl)thiophene-2-carboxylic acid","5-(2-Furyl)thiophen-2-carbonsäure"],"ocl":{"idCode":"dk\\L`NePBDif[mImNifVjP@","coordinates":"!BFBsgsBBEyZA_YVi`FLqjG}d?nyShTpA~"},"jcampURL":"./jcamp/165125.jdx","meta":{"mw":194.20964,"mf":"C9H6O3S","em":194.003765,"unsaturation":null,"rn":"868755-62-8","mfcd":"MFCD05885497","mpLow":"187","mpHigh":"188"}},{"smiles":"N1(N=C(S(=O)(=O)Cl)C=C1)(C)","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-1H-pyrazole-3-sulfonyl","chloride","1-methyl-1H-pyrazole-3-sulfonyl chloride","1-Methyl-1H-pyrazol-3-sulfonylchlorid"],"ocl":{"idCode":"deUDPJyLBH`HrJPqI\\Lltt@@","coordinates":"!BR@HH?Ild[A\\UGt@AFMOjG?y?"},"jcampURL":"./jcamp/165131.jdx","meta":{"mw":180.6147,"mf":"C4H5N2O2ClS","em":179.976025,"unsaturation":null,"rn":"89501-90-6","mfcd":"MFCD08690273","mpLow":"36","mpHigh":"39"}},{"smiles":"N1(N=C(C=C1)CO)(C)","solvent":"CDCl3","nucleus":"1H","names":["(1-methyl-1H-pyrazol-3-yl)methanol","(1-Methyl-1H-pyrazol-3-yl)-methanol"],"ocl":{"idCode":"daEH@LhDeeZZff`@","coordinates":"!B`LzlYqT_P@DXt~h_?g|"},"jcampURL":"./jcamp/165137.jdx","meta":{"mw":112.13152,"mf":"C5H8N2O","em":112.063663,"unsaturation":3,"rn":"84547-62-6","mfcd":"MFCD08690274"}},{"smiles":"N1(N=C(C=C1)CCl)(C)","solvent":"CDCl3","nucleus":"1H","names":["3-(chloromethyl)-1-methyl-1H-pyrazole"],"ocl":{"idCode":"daE@`LhHaIYVfiih@@","coordinates":"!B`DxlY~T_@OxXd~h_?g|"},"jcampURL":"./jcamp/165143.jdx","meta":{"mw":130.57758,"mf":"C5H7N2Cl","em":130.029775,"unsaturation":3}},{"smiles":"C=3(C=C(CN1(CCOCC1))C(B2(OC(C(O2)(C)C)(C)C))=CC=3)","solvent":"CDCl3","nucleus":"1H","names":["4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]morpholine","4-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]morpholin"],"ocl":{"idCode":"ffcab@J@]{UAdbRrTTRTJTTIPu`qjj`HJjjb@@","coordinates":"!B?`CW_W^B]xJw@w]BmpNw@ky?upNAPC_}_k}XKJ_lyQAZxJCy^bCyhA?y"},"jcampURL":"./jcamp/165149.jdx","meta":{"mw":303.20844,"mf":"C17H26NO3B","em":303.200574,"unsaturation":null,"rn":"876316-33-5","mfcd":"MFCD07781208","bpLow":"120","bpHigh":154,"bpPressure":0.2}},{"smiles":"C=1(C(=C(C=CC=1)CN2(CCOCC2))CNC)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-[2-(morpholin-4-ylmethyl)benzyl]amine"],"ocl":{"idCode":"f`qQ@@JNAdbRrTTRQIPujjhBBh@@","coordinates":"!BMww~`M^BMpK~`C^Buwtw`oy?uww~`C]}?g|w`c_}"},"jcampURL":"./jcamp/165155.jdx","meta":{"mw":220.3148,"mf":"C13H20N2O","em":220.157563,"unsaturation":5}},{"smiles":"C=2(C=NC(OC1(=CC=C(C=C1)CNC))=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-[4-(pyridin-2-yloxy)benzyl]amine","N-Methyl-N-[4-(pyridin-2-yloxy)-benzyl]-amin"],"ocl":{"idCode":"f`qQ@@LNAdbbbRRqREiQj@@@J`@@","coordinates":"!Bb@Nw_PbB`W|A_}]|R@MH@{\\}]stA_s_|]stw_G^}"},"jcampURL":"./jcamp/165161.jdx","meta":{"mw":214.26716,"mf":"C13H14N2O","em":214.110613,"unsaturation":8,"rn":"892501-90-5","mfcd":"MFCD08690279","bpLow":"138","bpHigh":140,"bpPressure":0.3}},{"smiles":"C=2(C=1(C(C(O)=O)=CC=CC=1))(ON=C(N=2)C)","solvent":"DMSO","nucleus":"1H","names":["2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoic","acid","2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoic acid","2-(3-Methyl-1,2,4-oxadiazol-5-yl)-benzoesäure"],"ocl":{"idCode":"foAQ`@EF@bVQSQQJKHbtZsPPRUB@@","coordinates":"!BU}vW``E_ZKvWwZbB_i|AW|z`\\HuWO^@fmLP@tP"},"jcampURL":"./jcamp/165167.jdx","meta":{"mw":204.18452,"mf":"C10H8N2O3","em":204.053493,"unsaturation":8,"rn":"475105-77-2","mfcd":"MFCD08741426","mpLow":"152","mpHigh":"153"}},{"smiles":"C=2(C=1(C(C(Cl)=O)=CC=CC=1))(ON=C(N=2)C)","solvent":"CDCl3","nucleus":"1H","names":["2-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl","chloride"],"ocl":{"idCode":"foAPb@EFQHDQdTtTRbrHmFmLDDeP`@@","coordinates":"!BZKthp`E_jKvWOZbB_i|AW|z`lHuWO^@fmLP@tP"},"jcampURL":"./jcamp/165173.jdx","meta":{"mw":222.63058,"mf":"C10H7N2O2Cl","em":222.019605,"unsaturation":8}},{"smiles":"O1(C(C)=CC(=C1C=2(C=CC=CC=2))N=C=O)","solvent":"CDCl3","nucleus":"1H","names":["3-isocyanato-5-methyl-2-phenylfuran","3-Isocyanat-5-methyl-2-phenylfuran"],"ocl":{"idCode":"foA``@D@XdkL|klEYrsTa@P@@","coordinates":"!BkB]@SjpgiV~@?ebSu?wj[s^B?g|PY]]}mww~_p"},"jcampURL":"./jcamp/165179.jdx","meta":{"mw":199.20846,"mf":"C12H9NO2","em":199.063329,"unsaturation":9,"rn":"898289-18-4","mfcd":"MFCD09025851"}},{"smiles":"C=1(C(=CC=CC=1)OC2(=C(C=CC=C2)CNC))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-(2-phenoxybenzyl)amine","N-Methyl-N-(2-phenoxybenzyl)amin"],"ocl":{"idCode":"f`qa@@K@rQQQQIIXrMiu@A@DP@@@","coordinates":"!BmwtHo[_|?g?~_t`BmwtA`C_}bOtH?_y?mpJH?@F@"},"jcampURL":"./jcamp/165185.jdx","meta":{"mw":213.2791,"mf":"C14H15NO","em":213.115364,"unsaturation":8,"rn":"361394-74-3","mfcd":"MFCD02089412"}},{"smiles":"C=1(N=C(C=CC=1)OC2(=CC=CC=C2C=O))","solvent":"CDCl3","nucleus":"1H","names":["2-(pyrid-2-yloxy)benzaldehyde","2-(Pyrid-2-yloxy)-benzaldehyd"],"ocl":{"idCode":"foA``@E@hdlroZ|eYsAA@@@@@","coordinates":"!BROtAo|c}M{uH@oz?@W}H_S]}R@K~_ta}bGw~_p"},"jcampURL":"./jcamp/165191.jdx","meta":{"mw":199.20846,"mf":"C12H9NO2","em":199.063329,"unsaturation":9,"rn":"141580-71-4","mfcd":"MFCD09025852","mpLow":"51","mpHigh":"52"}},{"smiles":"C=2(C=CC(OC1(=CC(=CC=C1)C(O)=O))=NC=2)","solvent":"DMSO","nucleus":"1H","names":["3-(pyrid-2-yloxy)benzoic","acid","3-(pyrid-2-yloxy)benzoic acid","3-(Pyrid-2-yloxy)-benzoesäure"],"ocl":{"idCode":"f`qa`@M@PIInUoe^R]yh@b@@@@@","coordinates":"!Bom}W?Tc]rOr~Ot`}bCwH?K{_RGuH@oy?rGuHo_y?"},"jcampURL":"./jcamp/165197.jdx","meta":{"mw":215.20746,"mf":"C12H9NO3","em":215.058244,"unsaturation":9,"rn":"51362-30-2","mfcd":"MFCD09025853","mpLow":"108","mpHigh":"112"}},{"smiles":"C=2(C=CC(OC1(=CC(=CC=C1)N=C=O))=NC=2)","solvent":"CDCl3","nucleus":"1H","names":["2-(3-isocyanatophenoxy)pyridine"],"ocl":{"idCode":"f`qP`@DZ@IIVUoe^R]yX@b@@@@@","coordinates":"!BRMth?Dc]rOr~Ot`}bCwH?K{_RGuH@oy?rGuHo_y?"},"jcampURL":"./jcamp/165203.jdx","meta":{"mw":212.20752,"mf":"C12H8N2O2","em":212.058578,"unsaturation":10}},{"smiles":"C=2(C=CC(OC1(=CC(=CC=C1)N))=NC=2)","solvent":"DMSO","nucleus":"1H","names":["3-(pyridin-2-yloxy)aniline","3-(Pyridin-2-yloxy)anilin"],"ocl":{"idCode":"dg}H@LLDifUWau[h@@B@@@","coordinates":"!BrGuW@t`B_g|w`ky_rGuHOU\\CUpO~o{^B_c|"},"jcampURL":"./jcamp/165209.jdx","meta":{"mw":186.2134,"mf":"C11H10N2O","em":186.079313,"unsaturation":8,"rn":"86556-09-4","mfcd":"MFCD06825506","mpLow":"76","mpHigh":"78"}},{"smiles":"C=1(C(=CC(=NC=1)N2(CCCCC2))C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["2-piperidinoisonicotinic","acid","2-piperidinoisonicotinic acid","2-Piperidinoisonicotinsäure"],"ocl":{"idCode":"foAP`@AR@cHihdhXdnBlyh@Jjb@@","coordinates":"!BM{wW@`D?M{wH_PE??k}H_S]}_g?W@c]}Mwtw@`"},"jcampURL":"./jcamp/165215.jdx","meta":{"mw":206.24416,"mf":"C11H14N2O2","em":206.105528,"unsaturation":6,"rn":"855153-75-2","mfcd":"MFCD04115214","mpLow":"167","mpHigh":"168"}},{"smiles":"C=2(C(=CC(N1(CCCCC1))=NC=2)C=O)","solvent":"CDCl3","nucleus":"1H","names":["2-piperidinoisonicotinaldehyde","2-Piperidinoisonicotinaldehyd"],"ocl":{"idCode":"dg}H@NDLbTRTLRS\\]l@EUQ@@","coordinates":"!BrGtAOs^}rGtA_?z?RGtw_Wy?upHw_S]}MpH"},"jcampURL":"./jcamp/165221.jdx","meta":{"mw":190.24516,"mf":"C11H14N2O","em":190.110613,"unsaturation":6,"rn":"876316-39-1","mfcd":"MFCD09025857"}},{"smiles":"C=2(C(=CC(N1(CCCCC1))=NC=2)CO)","solvent":"CDCl3","nucleus":"1H","names":["(2-piperidinopyrid-4-yl)methanol"],"ocl":{"idCode":"dg}H@NDLbTRTLRS\\]t@EUQ@@","coordinates":"!BrGtAOs^}rGtA_?z?RGtw_Wy?upHw_S]}MpH"},"jcampURL":"./jcamp/165227.jdx","meta":{"mw":192.26104,"mf":"C11H16N2O","em":192.126263,"unsaturation":5}},{"smiles":"C2(=CN=C(N1(CCCC1))C=C2(CO))","solvent":"CDCl3","nucleus":"1H","names":["(2-pyrrolidin-1-ylpyrid-4-yl)methanol"],"ocl":{"idCode":"dk]H@NDLbTRTLR[mN`@jh`@","coordinates":"!BRGw~os]}rGtA_?z?RGtwoSD?CsI_fRn{"},"jcampURL":"./jcamp/165233.jdx","meta":{"mw":178.23416,"mf":"C10H14N2O","em":178.110613,"unsaturation":5}},{"smiles":"C=2(C(C(O)=O)=CC(N1(CCN(CC1)C(=O)OC(C)(C)C))=NC=2)","solvent":"DMSO","nucleus":"1H","names":["2-[4-(tert-butoxycarbonyl)piperazin-1-yl]isonicotinic","acid","2-[4-(tert-butoxycarbonyl)piperazin-1-yl]isonicotinic acid","2-[4-(tert.-Butoxycarbonyl)piperazin-1-yl]isonicotinsäure"],"ocl":{"idCode":"ff}pP@LF\\AAZyEDhiDkeDdmMFbejjjj@BZ@@@","coordinates":"!BrGu~ot`BM?uH__z@?k|w`c^}R@IH@`D@R@IH_Wx@R@IH`oz@_dAH`m\\B"},"jcampURL":"./jcamp/165239.jdx","meta":{"mw":307.34874,"mf":"C15H21N3O4","em":307.153207,"unsaturation":7,"rn":"654663-42-0","mfcd":"MFCD09025863","mpLow":"174","mpHigh":"176"}},{"smiles":"C=2(C=C(C=CC=2(C1(=NC(=NO1)C)))CO)","solvent":"CDCl3","nucleus":"1H","names":["[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanol"],"ocl":{"idCode":"dg}D@HHKRegm]peveh@J`@@","coordinates":"!BHJXqOpHwlLtw_T@qMpK~o{]}Mww~_s]}MpH"},"jcampURL":"./jcamp/165245.jdx","meta":{"mw":190.2014,"mf":"C10H10N2O2","em":190.074228,"unsaturation":7}},{"smiles":"O1(C(=C(C=C1C2(=CC=CC=C2))C(O)=O)C)","solvent":"DMSO","nucleus":"1H","names":["2-methyl-5-phenyl-3-furoic","acid","2-methyl-5-phenyl-3-furoic acid","2-Methyl-5-phenyl-3-furancarbonsäure"],"ocl":{"idCode":"foAA`@@HYdTtTQTRSAV\\tuL@D@@@","coordinates":"!Bs\\~?LRqgyQ|@?abSGvWjGvAeaEQfwvAexNVfwp"},"jcampURL":"./jcamp/165251.jdx","meta":{"mw":202.2084,"mf":"C12H10O3","em":202.062995,"unsaturation":8,"rn":"108124-17-0","mfcd":"MFCD00221070","mpLow":"176","mpHigh":"180"}},{"smiles":"O1(C(=C(C=C1C2(=CC=CC=C2))C(Cl)=O)C)","solvent":"CDCl3","nucleus":"1H","names":["2-methyl-5-phenylfuran-3-carbonyl","chloride"],"ocl":{"idCode":"foA@b@DLADYEMEDUDdpUgSMS@A@@@","coordinates":"!B`D{RtBqgyQ|@?abSGvWjGvAeaEQfwvAexNVfwp"},"jcampURL":"./jcamp/165257.jdx","meta":{"mw":220.65446,"mf":"C12H9O2Cl","em":220.029107,"unsaturation":8}},{"smiles":"N3(C2(=CC=C(C(OC1(=C(C(=C(C(=C1F)F)F)F)F))=O)C=C2))(CCOCC3)","solvent":"CDCl3","nucleus":"1H","names":["pentafluorophenyl","4-morpholinobenzoate","pentafluorophenyl 4-morpholinobenzoate","4-Morpholinobenzoesäurepentafluorphenylester"],"ocl":{"idCode":"fegab`BzmLD`RPYHBdERBSLw_mrnroIIrN\\DQES@AUTD@@","coordinates":"!BJMspgRD@gk~hwO\\bJCspgZF@HX@hwOB]Wg|hWLD@lMvhoBc\\|IwHwGA]pP@hWJb|h\\@"},"jcampURL":"./jcamp/165263.jdx","meta":{"mw":373.27628,"mf":"C17H12NO3F5","em":373.073734,"unsaturation":10,"rn":"921938-51-4","mfcd":"MFCD09817462","mpLow":"144","mpHigh":"146.5"}},{"smiles":"C=2(C=C(N)C=CC=2(N1(C=CC=N1)))","solvent":"CDCl3","nucleus":"1H","names":["4-(1H-pyrazol-1-yl)aniline","4-(1H-Pyrazol-1-yl)-anilin"],"ocl":{"idCode":"dco@@@c\\dTRaRqUJsT@D`@@","coordinates":"!Bl[|`ic]}LDtBMs\\B?g~w_S]}?g|w_P"},"jcampURL":"./jcamp/165269.jdx","meta":{"mw":159.19146,"mf":"C9H9N3","em":159.079647,"unsaturation":7,"rn":"17635-45-9","mfcd":"MFCD01074865","mpLow":"54","mpHigh":"55"}},{"smiles":"C=1(C=CC(S(Cl)(=O)=O)=CC=1)(C=2(C=CN(N=2)C))","solvent":"CDCl3","nucleus":"1H","names":["4-(1-methyl-1H-pyrazol-3-yl)benzenesulfonyl","chloride","4-(1-methyl-1H-pyrazol-3-yl)benzenesulfonyl chloride","4-(1-Methyl-1H-pyrazol-3-yl)-benzolsulfonylchlorid"],"ocl":{"idCode":"f`qPa@MVQ`DQ@HrJPqIYQIBeYtl@Dtq@@@","coordinates":"!Bb@HH?C]|bGw~_p`BbGuH?Xc|bGuNO}CRpIeTn}KO"},"jcampURL":"./jcamp/165275.jdx","meta":{"mw":256.71246,"mf":"C10H9N2O2ClS","em":256.007325,"unsaturation":null,"rn":"916766-81-9","mfcd":"MFCD09817463","mpLow":"89.5","mpHigh":"91"}},{"smiles":"C1(C(=O)O)(CC2(=CC=CC=C2(OC1)))","solvent":"DMSO","nucleus":"1H","names":["3-chromanecarboxylic","acid","3-chromanecarboxylic acid","3-Chromancarbonsäure"],"ocl":{"idCode":"dk\\L@@QdfyUUx]Mjj`@@@","coordinates":"!B?g~w?Pc}?g}H?Da}bOvH@`c|BGwH?\\`B"},"jcampURL":"./jcamp/165281.jdx","meta":{"mw":178.1864,"mf":"C10H10O3","em":178.062995,"unsaturation":6,"rn":"115822-57-6","mfcd":"MFCD03783554","mpLow":"117","mpHigh":"121"}},{"smiles":"O1(C(=CC(=N1)C)C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["3-methylisoxazole-5-carboxylic","acid","3-methylisoxazole-5-carboxylic acid","3-Methylisoxazol-5-carbonsäure"],"ocl":{"idCode":"difL@FABR[evyjZd@@","coordinates":"!BilB{UN@ZFELZXA`l@Ozlf@"},"jcampURL":"./jcamp/165287.jdx","meta":{"mw":127.0987,"mf":"C5H5NO3","em":127.026944,"unsaturation":4,"rn":"4857-42-5","mfcd":"MFCD00464222"}},{"smiles":"O1(C(=CC(=N1)C)C(Cl)=O)","solvent":"CDCl3","nucleus":"1H","names":["3-methylisoxazole-5-carbonyl","chloride","3-methylisoxazole-5-carbonyl chloride","3-Methylisoxazol-5-carbonylchlorid"],"ocl":{"idCode":"difD`FP`bDfy]nffi@@","coordinates":"!BaBnYw~@ZFELZXA`l@Ozlf@"},"jcampURL":"./jcamp/165293.jdx","meta":{"mw":145.54476,"mf":"C5H4NO2Cl","em":144.993056,"unsaturation":4,"rn":"49783-72-4","mfcd":"MFCD09817464","mpLow":"39","mpHigh":"41"}},{"smiles":"C1(=CC=C2(NCC(OC2(=C1))C#N))","solvent":"CDCl3","nucleus":"1H","names":["3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile","3,4-Dihydro-2H-1,4-benzoxazin-2-carbonitril"],"ocl":{"idCode":"dcmH@NTLdTTTRK]NtEPY@@@","coordinates":"!BRGvw__y?RHKW`oy?mwwHo\\a}MpKH@`"},"jcampURL":"./jcamp/165299.jdx","meta":{"mw":160.17552,"mf":"C9H8N2O","em":160.063663,"unsaturation":7,"rn":"86267-86-9","mfcd":"MFCD06200862","mpLow":"63"}},{"smiles":"C=2(C(C(O)=O)=CC=C(N1(CCN(C(OC(C)(C)C)=O)CC1))C=2)","solvent":"DMSO","nucleus":"1H","names":["4-[4-(tert-butoxycarbonyl)piperazino]benzoic","acid","4-[4-(tert-butoxycarbonyl)piperazino]benzoic acid","4-[4-(tert.-Butoxycarbonyl)-piperazino]-benzoesäure"],"ocl":{"idCode":"ff}PP@LF@`m\\bbTTbUrbRrfcQRuUUU@AM@@@","coordinates":"!B`W~H?[\\}RHHAos_|rGu~PDF?]{vwoS_|ittA_s]|msuw_S\\Bmww~_}_|"},"jcampURL":"./jcamp/165305.jdx","meta":{"mw":306.36068,"mf":"C16H22N2O4","em":306.157958,"unsaturation":7,"rn":"162046-66-4","mfcd":"MFCD04115067","mpLow":"50"}},{"smiles":"C1(=CSC(CO)=C1)(C)","solvent":"CDCl3","nucleus":"1H","names":["4-methylthiophene","2-ylmethanol"],"ocl":{"idCode":"daDH`F@HRf]rjYj@@","coordinates":"!BuxphcFh@W~TU@OnTsN`"},"jcampURL":"./jcamp/165311.jdx","meta":{"mw":128.19452,"mf":"C6H8OS","em":128.029585,"unsaturation":null}},{"smiles":"C=1(C=C(C(=CC=1)N)N2(CCN(CC2)C(=O)OC(C)(C)C))","solvent":"CDCl3","nucleus":"1H","names":["tert-butyl","4-(2-aminophenyl)tetrahydro-1(2H)-pyrazinecarboxylate","tert-butyl 4-(2-aminophenyl)tetrahydro-1(2H)-pyrazinecarboxylate","4-(2-Aminophenyl)-tetrahydro-1(2H)-pyrazincarbonsäure-tert.-butylester"],"ocl":{"idCode":"fbup`@LFBAFQQJJQJyQQ[QdyZjjj``H@@","coordinates":"!B`[}H@{^}bHHw_HE?R@N~`DV_m{uwoXE?]}twoHF?ohAwo[\\}`[|"},"jcampURL":"./jcamp/165317.jdx","meta":{"mw":277.36662,"mf":"C15H23N3O2","em":277.179027,"unsaturation":6,"rn":"170017-74-0","mfcd":"MFCD04115046","mpLow":"120","mpHigh":"122"}},{"smiles":"O2(C=1(C=CC(Br)=CC=1C=C2(C(=O)OCC)))","solvent":"CDCl3","nucleus":"1H","names":["Ethyl(5-bromobenzofuran)-2-carboxylate","(5-Brombenzofuran)-2-carbonsäureethylester"],"ocl":{"idCode":"foAAb@AZLCDRYVw[ZLEJ@BfZb@@","coordinates":"!BJwl?iaj_Jwlkn~h__?ygd~V_G~VYOwmTG~VYOp"},"jcampURL":"./jcamp/165323.jdx","meta":{"mw":269.09346,"mf":"C11H9O3Br","em":267.973506,"unsaturation":7,"rn":"84102-69-2","mfcd":"MFCD02667598","mpLow":"69","mpHigh":"72"}},{"smiles":"C=2(C=CC(N1(C=NC=C1))=CC=2(C(O)=O))","solvent":"DMSO","nucleus":"1H","names":["3-(1H-imidazol-1-yl)benzoic","acid"],"ocl":{"idCode":"dg}D@ALDR[e[mzSmh@beH@@","coordinates":"!B?k|w_Ta}R@K~_xa}RGuH@oy?cd@psRBfUHP"},"jcampURL":"./jcamp/165329.jdx","meta":{"mw":188.18552,"mf":"C10H8N2O2","em":188.058578,"unsaturation":8}},{"smiles":"C12(=CC(=CC=C2(SC=C1C(Cl)=O))Br)","solvent":"CDCl3","nucleus":"1H","names":["5-bromobenzo[b]thiophene-3-carbonyl","chloride"],"ocl":{"idCode":"dk\\HpCCDDHvHRYVvzfEX@JfR@@","coordinates":"!BZ}m_amh_Z}okvsh__}ygXvOhEV~?DYJp"},"jcampURL":"./jcamp/165335.jdx","meta":{"mw":275.55276,"mf":"C9H4OBrClS","em":273.885473,"unsaturation":null}},{"smiles":"C=2(C=C(C=CC=2(N1(CCCCC1)))CN)","solvent":"CDCl3","nucleus":"1H","names":["(4-piperidinophenyl)methylamine","(4-Piperidinophenyl)-methylamin"],"ocl":{"idCode":"dg}@@@oIHhddlUrsmPTDU@@@","coordinates":"!B]su~@LbC`W|woHaBBHIwoW\\}R@LwoG\\}u{p"},"jcampURL":"./jcamp/165341.jdx","meta":{"mw":190.28892,"mf":"C12H18N2","em":190.146998,"unsaturation":5,"rn":"214759-73-6","mfcd":"MFCD06659080"}},{"smiles":"C=1(C=CC(=CC=1N2(CCCCC2))C(=O)O)","solvent":"DMSO","nucleus":"1H","names":["3-piperidinobenzoic","acid","3-piperidinobenzoic acid","3-Piperidinobenzoesäure"],"ocl":{"idCode":"foA``@A@PdwJwZ|eYsPAEUD@@","coordinates":"!B?k|w_Ta}b@K~_ta}RGuH@oz?ROtA`DbBb@I~`@"},"jcampURL":"./jcamp/165347.jdx","meta":{"mw":205.2561,"mf":"C12H15NO2","em":205.110279,"unsaturation":6,"rn":"77940-94-4","mfcd":"MFCD06659081","mpLow":"120","mpHigh":"121"}},{"smiles":"C=2(C=C(C1(=CN=CO1))C=C(C(O)=O)C=2)","solvent":"DMSO","nucleus":"1H","names":["3-(1,3-oxazol-5-yl)benzoic","acid","3-(1,3-oxazol-5-yl)benzoic acid","3-(1,3-Oxazol-5-yl)-benzoesäure"],"ocl":{"idCode":"dg~L@KAER[e[mzSmh@bZD@@","coordinates":"!B@[~woTc}b@HA_tc}ROvHP`F?}hCPs\\AfeDP"},"jcampURL":"./jcamp/165353.jdx","meta":{"mw":189.16958,"mf":"C10H7NO3","em":189.042594,"unsaturation":8,"rn":"252928-82-8","mfcd":"MFCD06797481","mpLow":"259","mpHigh":"261"}},{"smiles":"O2(C=1(C=CC=CC=1C(=C2)CC(=O)OCC))","solvent":"CDCl3","nucleus":"1H","names":["ethyl","1-benzofuran-3-ylacetate","ethyl 1-benzofuran-3-ylacetate","1-Benzofuran-3-ylessigsäureethylester"],"ocl":{"idCode":"foAA`@@Htdrk\\kruYsUTa@P@@","coordinates":"!BKF_MspAN_sDlY|wO@O{eg~h_U@PXd|BYPIeTa@"},"jcampURL":"./jcamp/165359.jdx","meta":{"mw":204.22428,"mf":"C12H12O3","em":204.078645,"unsaturation":7,"rn":"82156-58-9","mfcd":"MFCD08060514"}},{"smiles":"C1(=NC(=NO1)C)(C2(=CC=CC(=C2)C=O))","solvent":"CDCl3","nucleus":"1H","names":["3-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde","3-(3-Methyl-1,2,4-oxadiazol-5-yl)-benzaldehyd"],"ocl":{"idCode":"dg}D@EtIRVUnwX]M`BIjD@@","coordinates":"!B?Mk|I_sZ?iLBI_pe?Ek~d?zl@bT@?oqZ?LT"},"jcampURL":"./jcamp/165365.jdx","meta":{"mw":188.18552,"mf":"C10H8N2O2","em":188.058578,"unsaturation":8,"rn":"273727-50-7","mfcd":"MFCD09817468","mpLow":"105","mpHigh":"109"}},{"smiles":"C1(=NC(=NO1)C)(C=2(C=C(C=CC=2)N=C=O))","solvent":"CDCl3","nucleus":"1H","names":["5-(3-isocyanatophenyl)-3-methyl-1,2,4-oxadiazole"],"ocl":{"idCode":"foAp`@DZLARRlk]orQkK@DSTH@@","coordinates":"!B?BW|vope?Mk~dpHe?BW|VozS?jpBIPC~?Ek|qP"},"jcampURL":"./jcamp/165371.jdx","meta":{"mw":201.18458,"mf":"C10H7N3O2","em":201.053827,"unsaturation":9}},{"smiles":"C1(=NC(=NO1)C)(C2(=CC=CC(=C2)CN))","solvent":"CDCl3","nucleus":"1H","names":["[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methylamine"],"ocl":{"idCode":"dgH@HJprQJKSIPxR{Rt@EP@@","coordinates":"!BPDyYwuJObGtw_TCiMpK~_{]}Mww~_s\\BMwt"},"jcampURL":"./jcamp/165377.jdx","meta":{"mw":189.21734,"mf":"C10H11N3O","em":189.090212,"unsaturation":7}},{"smiles":"N1(=C(ON=C1C)C=2(C=C(CNC)C=CC=2))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)benzylamine","N-Methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-benzylamin"],"ocl":{"idCode":"foAq@@HDlCIDhmLeBlDUjeh@Jh@@","coordinates":"!B@O{~d?zS@bW}I_sE_Uk~d?wE?RW~dwuZ?RW~dp"},"jcampURL":"./jcamp/165383.jdx","meta":{"mw":203.24422,"mf":"C11H13N3O","em":203.105862,"unsaturation":7,"rn":"921938-59-2","mfcd":"MFCD09817473"}},{"smiles":"C=2(C(=CC(N1(CCC(CC1)C(=O)OCC))=NC=2)CN)","solvent":"CDCl3","nucleus":"1H","names":["ethyl","1-[4-(aminomethyl)pyrid-2-yl]piperidine-4-carboxylate"],"ocl":{"idCode":"flep`@EFRABSKJ~rkrUxKUUU@AT@@@","coordinates":"!BrGw~ot`BM?uH__z@?k?H@d`B?hBH@da}?`CH@dbB?`A~PM\\B"},"jcampURL":"./jcamp/165389.jdx","meta":{"mw":263.33974,"mf":"C14H21N3O2","em":263.163377,"unsaturation":6}},{"smiles":"C2(N1(CCCC1))(=CC=C(N=C2)C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["5-pyrrolidin-1-ylpyridine-2-carboxylic","acid","5-pyrrolidin-1-ylpyridine-2-carboxylic acid","5-Pyrrolidin-1-ylpyridin-2-carbonsäure"],"ocl":{"idCode":"dg}D@BdDR[e]exSmh@JjH@@","coordinates":"!BRGw~ot`BbGw~@D`BR@K~`D`BSd@pSRBfuHP"},"jcampURL":"./jcamp/165395.jdx","meta":{"mw":192.21728,"mf":"C10H12N2O2","em":192.089878,"unsaturation":6,"rn":"950603-19-7","mfcd":"MFCD09879903","mpLow":"193.5","mpHigh":"197"}},{"smiles":"C=2(C1(=NC=C(C=C1)C(F)(F)F))(C=CC(=CC=2)C(=O)O)","solvent":"DMSO","nucleus":"1H","names":["4-[5-(trifluoromethyl)pyrid-2-yl]benzoic","acid","4-[5-(trifluoromethyl)pyrid-2-yl]benzoic acid","4-[5-(Trifluormethyl)pyrid-2-yl]benzoesäure"],"ocl":{"idCode":"fle`c@NQRBPQHXdLbdLRVTRVTEIwjh@H@I`@@","coordinates":"!B@W~H_X`Bm?w~_s_|mwvw_[\\BMwu~os^BM?tw_[\\BM?u~_s_|"},"jcampURL":"./jcamp/165401.jdx","meta":{"mw":267.20552,"mf":"C13H8NO2F3","em":267.050713,"unsaturation":9,"rn":"223127-47-7","mfcd":"MFCD09817475","mpLow":"287.5","mpHigh":"293.5"}},{"smiles":"C=2(C1(=NC=C(C=C1)C(F)(F)F))(C=CC(=CC=2)N=C=O)","solvent":"CDCl3","nucleus":"1H","names":["2-(4-isocyanatophenyl)-5-(trifluoromethyl)pyridine","2-(4-Isocyanatphenyl)-5-(trifluormethyl)pyridin"],"ocl":{"idCode":"fleQC@NARBPQHXdLbdLRVTRVREIwjh@H@IP@@","coordinates":"!B@W~H_X`Bm?w~_s_|mwvw_[\\BMwu~os^BM?tw_[\\BMwtw@c]}"},"jcampURL":"./jcamp/165407.jdx","meta":{"mw":264.20558,"mf":"C13H7N2OF3","em":264.051047,"unsaturation":10,"rn":"906352-73-6","mfcd":"MFCD09817476","mpLow":"79","mpHigh":"82"}},{"smiles":"C=2(C1(=NC=C(C=C1)C(F)(F)F))(C=CC(=CC=2)CO)","solvent":"CDCl3","nucleus":"1H","names":["{4-[5-(trifluoromethyl)pyrid-2-yl]phenyl}methanol","{4-[5-(Trifluormethyl)-pyrid-2-yl]-phenyl}-methanol"],"ocl":{"idCode":"fdyaC@NQAHHdLRFQRFIKJIKHTg^j`@`@h@@@","coordinates":"!B@W~H_X`B]?w~_s_|mwvw_[\\BMwu~os^BM?tw_[\\BMwtw@`"},"jcampURL":"./jcamp/165413.jdx","meta":{"mw":253.2224,"mf":"C13H10NOF3","em":253.071448,"unsaturation":8,"rn":"613239-75-1","mfcd":"MFCD09817477","mpLow":"123","mpHigh":"124"}},{"smiles":"C=2(C1(=NC=C(C=C1)C(F)(F)F))(C=CC(=CC=2)CN)","solvent":"CDCl3","nucleus":"1H","names":["{4-[5-(trifluoromethyl)pyrid-2-yl]phenyl}methylamine","{4-[5-(Trifluormethyl)-pyrid-2-yl]-phenyl}-methylamin"],"ocl":{"idCode":"fdyPC@NQAHHdLRFQRFIKJIKHTg^j`@`@h@@@","coordinates":"!B@W~H_X`B]?w~_s_|mwvw_[\\BMwu~os^BM?tw_[\\BMwtw@`"},"jcampURL":"./jcamp/165419.jdx","meta":{"mw":252.23834,"mf":"C13H11N2F3","em":252.087432,"unsaturation":8,"rn":"906352-74-7","mfcd":"MFCD09817478","mpLow":"108.5","mpHigh":"110"}},{"smiles":"C=2(C1(=NC=C(C=C1)C(F)(F)F))(C=CC(=CC=2)CCl)","solvent":"CDCl3","nucleus":"1H","names":["2-[4-(chloromethyl)phenyl]-5-(trifluoromethyl)pyridine","2-[4-(Chlormethyl)-phenyl]-5-(trifluormethyl)-pyridin"],"ocl":{"idCode":"fdy`@`I@bOR@YBL`dlklkmLxZu@A@AU@@@","coordinates":"!BRKuH@da}?hAH?DbB@XCH@ha}?`AH@d`B?`BH?Gz@bGvH@`"},"jcampURL":"./jcamp/165425.jdx","meta":{"mw":271.66846,"mf":"C13H9NClF3","em":271.03756,"unsaturation":8,"rn":"613239-76-2","mfcd":"MFCD09817479","mpLow":"77","mpHigh":"78"}},{"smiles":"C=1(C=CC(=NC=1)C=3(C=CC(C(=O)OC2(=C(C(=C(C(=C2F)F)F)F)F))=CC=3))(C(F)(F)F)","solvent":"CDCl3","nucleus":"1H","names":["pentafluorophenyl","4-[5-(trifluoromethyl)pyrid-2-yl]benzoate"],"ocl":{"idCode":"eg`XDA@JmK@I@bPXdAIARPvdCiBzPRYf{}nUvUvnIDlaihHbJf@B@Bj@@@@","coordinates":"!Bb@IH_Wx@?k}H@c_|RHIH__z@_hAH@da}?k}H@da}_`AH@dbB?hAH@ha}?`AH@d`B?`AH@oz@RGvH@`"},"jcampURL":"./jcamp/165431.jdx","meta":{"mw":433.25358,"mf":"C19H7NO2F8","em":433.034903,"unsaturation":13}},{"smiles":"C=2(C=CC(C1(=CC=C(C=C1)CNC))=NC=2)(C(F)(F)F)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-4-[5-(trifluoromethyl)pyrid-2-yl]benzylamine"],"ocl":{"idCode":"flePC@NQAHHdLRFQRFIKJIKIBd{uT@D@EP@@@","coordinates":"!B`i^BUzcBE{w~_{^Bm{twoS\\BMww~O}_|Mwtwo[\\BMwtw@m^}"},"jcampURL":"./jcamp/165437.jdx","meta":{"mw":266.26522,"mf":"C14H13N2F3","em":266.103082,"unsaturation":8}},{"smiles":"S1(C=C(C(Br)=C1)C(Cl)=O)","solvent":"CDCl3","nucleus":"1H","names":["4-bromothiophene-3-carbonyl","chloride"],"ocl":{"idCode":"didHpACDXHzHRYejZfZX@@","coordinates":"!BXq]?p\\kol}aEW|^soxgrd@"},"jcampURL":"./jcamp/165443.jdx","meta":{"mw":225.49288,"mf":"C5H2OBrClS","em":223.869823,"unsaturation":null}},{"smiles":"S1(C=C(C(Br)=C1)N=C=O)","solvent":"CDCl3","nucleus":"1H","names":["3-bromo-4-isocyanatothiophene","3-Brom-4-isocyanatthiophen"],"ocl":{"idCode":"difHPBDLQ`cHhhdZZfYX@@","coordinates":"!BXq]?p\\kol}aEW|^soxfsv@"},"jcampURL":"./jcamp/165449.jdx","meta":{"mw":204.04688,"mf":"C5H2NOBrS","em":202.904045,"unsaturation":null,"rn":"937795-88-5","mfcd":"MFCD09879904","bpLow":"260","bpPressure":760}},{"smiles":"S1(C=C(C(=C1)CBr)Br)","solvent":"CDCl3","nucleus":"1H","names":["3-bromo-4-(bromomethyl)thiophene"],"ocl":{"idCode":"daD@p@qFBNqDfYrZej`@","coordinates":"!BXq]?p\\koQU~svL^soxd"},"jcampURL":"./jcamp/165455.jdx","meta":{"mw":255.96076,"mf":"C5H4Br2S","em":253.840042,"unsaturation":null}},{"smiles":"S1(C=C(C(=C1)CO)Br)","solvent":"CDCl3","nucleus":"1H","names":["(4-bromothien-3-yl)methanol","(4-Bromthien-3-yl)-methanol"],"ocl":{"idCode":"daDHPNCDXHRYgIjVj@@","coordinates":"!BXq]?p\\koQU~svL^soxd"},"jcampURL":"./jcamp/165461.jdx","meta":{"mw":193.0637,"mf":"C5H5OBrS","em":191.924446,"unsaturation":null,"rn":"70260-05-8","mfcd":"MFCD01859831","mpLow":"53","mpHigh":"53.5"}},{"smiles":"S1(C=C(C(=C1)CNC)Br).Cl","solvent":"DMSO","nucleus":"1H","names":["N-methyl-[(4-bromothien-3-yl)methyl]amine","hydrochloride","N-methyl-[(4-bromothien-3-yl)methyl]amine hydrochloride","N-Methyl-[(4-bromthien-3-yl)-methyl]-amin Hydrochlorid"],"ocl":{"idCode":"def@pNCDXHfHRYgpfiZj@@","coordinates":"!BTv]??nh_yQ}SFF]SosESFHMY"},"jcampURL":"./jcamp/165467.jdx","meta":{"mw":242.56746,"mf":"C6H9NBrClS","em":240.932757,"unsaturation":null,"rn":"944450-82-2","mfcd":"MFCD09817483","mpLow":"164.5","mpHigh":"166"}},{"smiles":"O1(C(=CC=C1)C2(=NC=C(C=C2)CN))","solvent":"CDCl3","nucleus":"1H","names":["[6-(2-furyl)pyrid-3-yl]methylamine"],"ocl":{"idCode":"dk]H@FLLdTRaRrJiViP@j@@","coordinates":"!BE|qhsE?ezlCepIe?~qQ_yU?eAqQ_yUe?"},"jcampURL":"./jcamp/165473.jdx","meta":{"mw":174.2024,"mf":"C10H10N2O","em":174.079313,"unsaturation":7}},{"smiles":"O1(C(=C(C=C1)Br)C)","solvent":"CDCl3","nucleus":"1H","names":["3-bromo-2-methylfuran"],"ocl":{"idCode":"gOqHBLQIfRyjX@","coordinates":"!BKF_eGpC~FIL_Y^h_"},"jcampURL":"./jcamp/165479.jdx","meta":{"mw":160.9977,"mf":"C5H5OBr","em":159.952376,"unsaturation":3}},{"smiles":"O1(C(=C(C=C1)B2(OC(C(O2)(C)C)(C)C))C)","solvent":"CDCl3","nucleus":"1H","names":["4,4,5,5-tetramethyl-2-(2-methyl-3-furyl)-1,3,2-dioxaborolane","4,4,5,5-Tetramethyl-2-(2-methyl-3-furyl)-1,3,2-dioxaborolan"],"ocl":{"idCode":"foAAb@@\\Dr`rQQHqIQSEIJifjjj`@@","coordinates":"!ByzpXkNj`GvUehELX_?xZhNU`YrsWoS_|iFSyH@"},"jcampURL":"./jcamp/165485.jdx","meta":{"mw":208.06398,"mf":"C11H17O3B","em":208.127075,"unsaturation":null,"rn":"864776-02-3","mfcd":"MFCD09879905"}},{"smiles":"O1(C(C=O)=C(C=C1)C)","solvent":"CDCl3","nucleus":"1H","names":["3-methyl-2-furaldehyde"],"ocl":{"idCode":"daDD@@qIYZfZZd@@","coordinates":"!BilA`FabSzf@Xk@C~Tq`"},"jcampURL":"./jcamp/165491.jdx","meta":{"mw":110.11164,"mf":"C6H6O2","em":110.03678,"unsaturation":4}},{"smiles":"O1(C=CC(C)=C1(N=C=O))","solvent":"CDCl3","nucleus":"1H","names":["2-isocyanato-3-methylfuran"],"ocl":{"idCode":"difD@D@deYYnVfi@@","coordinates":"!BXAjfpF@ZFIOjXAbl@OySF@"},"jcampURL":"./jcamp/165497.jdx","meta":{"mw":123.1107,"mf":"C6H5NO2","em":123.032029,"unsaturation":5}},{"smiles":"O1(C(CO)=C(C=C1)C)","solvent":"CDCl3","nucleus":"1H","names":["(3-methyl-2-furyl)methanol"],"ocl":{"idCode":"daDD@@yJYWJifh@@","coordinates":"!BE|qhsNk@W~WepMMhVW|"},"jcampURL":"./jcamp/165503.jdx","meta":{"mw":112.12752,"mf":"C6H8O2","em":112.05243,"unsaturation":3}},{"smiles":"O1(C(CN)=C(C=C1)C)","solvent":"CDCl3","nucleus":"1H","names":["(3-methyl-2-furyl)methylamine","(3-Methyl-2-furyl)methylamin"],"ocl":{"idCode":"daFH@NAJYWJifh@@","coordinates":"!BE|qhsNk@W~WepMMhVW|"},"jcampURL":"./jcamp/165509.jdx","meta":{"mw":111.14346,"mf":"C6H9NO","em":111.068414,"unsaturation":3,"rn":"388072-09-1","mfcd":"MFCD09811371"}},{"smiles":"C=1(C=CC(=CC=1)CNC)(CN2(CCN(CCC2)C))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-4-[(4-methylperhydro-1,4-diazepin-1-yl)methyl]benzylamine"],"ocl":{"idCode":"fdyp@@@\\BeRjl{z|EYuUUA@UP@@","coordinates":"!BD[~hGK\\BQFm`i[]}pKZJ[?y?MpH\\Es]}mwvw@k]}mpJw_P"},"jcampURL":"./jcamp/165515.jdx","meta":{"mw":247.3845,"mf":"C15H25N3","em":247.204847,"unsaturation":5}},{"smiles":"C=2(C=C(C=NC=2(OC1(CCOCC1)))C=O)","solvent":"CDCl3","nucleus":"1H","names":["6-(tetrahydropyran-4-yloxy)nicotinaldehyde","6-(Tetrahydropyran-4-yloxy)-nicotinaldehyd"],"ocl":{"idCode":"foAa`@J@DyIYWVUYrsf@BjjH@@","coordinates":"!BRHKH__y?RHJH?Ta}R@JHoTc|`XAH_\\c|RGrH_P"},"jcampURL":"./jcamp/165521.jdx","meta":{"mw":207.22822,"mf":"C11H13NO3","em":207.089544,"unsaturation":6,"rn":"910036-95-2","mfcd":"MFCD09817493","mpLow":"66.5","mpHigh":"68"}},{"smiles":"C=2(C=C(C=NC=2(OC1(CCOCC1)))CO)","solvent":"CDCl3","nucleus":"1H","names":["[6-(tetrahydropyran-4-yloxy)pyrid-3-yl]methanol","[6-(Tetrahydropyran-4-yloxy)-pyrid-3-yl]-methanol"],"ocl":{"idCode":"foAa`@A@XyJUue]ISQjjh@J`@@","coordinates":"!BmxJ~o}_}MpN~os_}mxHw__x@m?pw@ox@upHwoP"},"jcampURL":"./jcamp/165527.jdx","meta":{"mw":209.2441,"mf":"C11H15NO3","em":209.105194,"unsaturation":5,"rn":"906352-79-2","mfcd":"MFCD09817494","mpLow":"99","mpHigh":"101"}},{"smiles":"C=2(C=C(C=NC=2(OC1(CCOCC1)))CCl)","solvent":"CDCl3","nucleus":"1H","names":["5-(chloromethyl)-2-(tetrahydropyran-4-yloxy)pyridine"],"ocl":{"idCode":"foA`b@JB\\BHRVUueV\\lz`@jjb@@","coordinates":"!BRHKH__y?RHJH?Ta}R@JHoTc|`XAH_\\c|RGrH_P"},"jcampURL":"./jcamp/165533.jdx","meta":{"mw":227.69016,"mf":"C11H14NO2Cl","em":227.071306,"unsaturation":5}},{"smiles":"C=1(C=C(C=NC=1OC2(CCOCC2))CNC)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-[6-(tetrahydropyran-4-yloxy)pyrid-3-yl]methylamine","N-Methyl-[6-(tetrahydropyran-4-yloxy)pyrid-3-yl]methylamin"],"ocl":{"idCode":"f`qP`@AN@qJUue]RTtZjj@Bj@@@","coordinates":"!BmpJ~o}_}MpN~os_}mxHw__x@m?pw@ox@upHwo]\\B"},"jcampURL":"./jcamp/165539.jdx","meta":{"mw":222.28692,"mf":"C12H18N2O2","em":222.136828,"unsaturation":5,"rn":"910036-99-6","mfcd":"MFCD09879908","bpLow":"180","bpPressure":0.8}},{"smiles":"C2(C1(=CC=NC=C1))(=NC(=C(S2)C=O)C)","solvent":"CDCl3","nucleus":"1H","names":["4-methyl-2-pyrid-4-yl-1,3-thiazole-5-carbaldehyde","4-Methyl-2-pyrid-4-yl-1,3-thiazol-5-carboxaldehyd"],"ocl":{"idCode":"dg}H`LmPBLdTTtRRNT]tsAHD@@","coordinates":"!BZLpWsNW@HNWjpE?e~ARfo}MhVW|`yR@UIg|"},"jcampURL":"./jcamp/165545.jdx","meta":{"mw":204.25252,"mf":"C10H8N2OS","em":204.035733,"unsaturation":null,"rn":"892502-19-1","mfcd":"MFCD09817496","mpLow":"168.5","mpHigh":"170"}},{"smiles":"S1(C(=CC=C1)C2(=NC=C(C=C2)CN)).Cl.Cl","solvent":"DMSO","nucleus":"1H","names":["(6-thien-2-ylpyridin-3-yl)methylamine","dihydrochloride","(6-thien-2-ylpyridin-3-yl)methylamine dihydrochloride","(6-Thien-2-ylpyridin-3-yl)-methylamin Dihydrochlorid"],"ocl":{"idCode":"do]@pA\\HbHa@c@MEDhTlf{SjT@J`@@","coordinates":"!B@SE\\Z[F@pEfw@mCR@``w?_z@mpJw@ox@mpJw?P"},"jcampURL":"./jcamp/165551.jdx","meta":{"mw":263.19128,"mf":"C10H12N2Cl2S","em":262.009822,"unsaturation":null,"rn":"913830-32-7","mfcd":"MFCD09025878","mpLow":"270","mpHigh":"272"}},{"smiles":"C=1(C=CC(=CC=1)Br)(CN2(CCN(CCC2)C))","solvent":"CDCl3","nucleus":"1H","names":["1-(4-bromobenzyl)-4-methylperhydro-1,4-diazepine","1-(4-Brombenzyl)-4-methylperhydro-1,4-diazepin"],"ocl":{"idCode":"f`qPB@AVAbILkkJkQegP@UUUD@@","coordinates":"!BR@JH__x@R@IH@ox@R@IH_QF?ZAqDjvBepKZJkqsg"},"jcampURL":"./jcamp/165557.jdx","meta":{"mw":283.21186,"mf":"C13H19N2Br","em":282.073159,"unsaturation":5,"rn":"280560-78-3","mfcd":"MFCD00810550","bpLow":"190","bpHigh":200,"bpPressure":2}},{"smiles":"S1(C(=C(C=C1)C=O)Br)","solvent":"CDCl3","nucleus":"1H","names":["2-bromothiophene-3-carbaldehyde","2-Bromthiophen-3-carboxaldehyd"],"ocl":{"idCode":"daDHPNCDPHrJIPeUMR`@","coordinates":"!BhKhXTqi`FBp@?iNXosD"},"jcampURL":"./jcamp/165563.jdx","meta":{"mw":191.04782,"mf":"C5H3OBrS","em":189.908796,"unsaturation":null,"rn":"1860-99-7","mfcd":"MFCD09025880","mpLow":"33","mpHigh":"36","bpLow":"60","bpPressure":0.3}},{"smiles":"S1(C(=C(C=C1)CO)Br)","solvent":"CDCl3","nucleus":"1H","names":["(2-bromothien-3-yl)methanol"],"ocl":{"idCode":"daDHPNCDPHrJIPeUMT`@","coordinates":"!BhKhXTqi`FBp@?iNXosD"},"jcampURL":"./jcamp/165569.jdx","meta":{"mw":193.0637,"mf":"C5H5OBrS","em":191.924446,"unsaturation":null}},{"smiles":"S1(C(=C(C=C1)CNC(OC(C)(C)C)=O)Br)","solvent":"DMSO","nucleus":"1H","names":["tert-butyl","(2-bromothien-3-yl)methylcarbamate","tert-butyl (2-bromothien-3-yl)methylcarbamate","(2-Bromthien-3-yl)-methylcarbamidsäure-tert.-butylester"],"ocl":{"idCode":"do~DPNePqDBLbbTJTrdJjZjZjP@","coordinates":"!BHAhXtvj`FBr@@YNh_uDSZIHp_uFmSw}Q[A]}mp"},"jcampURL":"./jcamp/165575.jdx","meta":{"mw":292.19616,"mf":"C10H14NO2BrS","em":290.99286,"unsaturation":null,"rn":"910036-94-1","mfcd":"MFCD09025882","mpLow":"71","mpHigh":"72"}},{"smiles":"C2(=C(C#N)C=C(OC1(=CC=CC=C1))C=C2)","solvent":"CDCl3","nucleus":"1H","names":["3-phenoxybenzonitrile","3-Phenoxybenzonitril"],"ocl":{"idCode":"foAa@@G@RfYU[qFUZ`@@`p@@","coordinates":"!Bu{wH_S_|`W?H@`D?M{two\\a}rGwW@oy??k?W@`"},"jcampURL":"./jcamp/165581.jdx","meta":{"mw":195.22046,"mf":"C13H9NO","em":195.068414,"unsaturation":10,"rn":"50789-45-2","mfcd":"MFCD05669318","bpLow":"149","bpHigh":159,"bpPressure":6}},{"smiles":"C=2(C(N1(CCOCC1))=C(C=C(C=2)C(F)(F)F)C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["2-morpholino-5-(trifluoromethyl)benzoic","acid","2-morpholino-5-(trifluoromethyl)benzoic acid","2-Morpholino-5-(trifluormethyl)-benzoesäure"],"ocl":{"idCode":"fleac@MFldD`bPqHYEHXdieEBdJTTuP@TuUD@@","coordinates":"!B?h@w@fP[R@K~`Da}b@JH@la}_`AH@h`BM?pAPLbCRHIH?Da}"},"jcampURL":"./jcamp/165587.jdx","meta":{"mw":275.22528,"mf":"C12H12NO3F3","em":275.076928,"unsaturation":6,"rn":"865471-20-1","mfcd":"MFCD09025883","mpLow":"175","mpHigh":"177"}},{"smiles":"C=2(C(N1(CCOCC1))=C(C=C(C=2)C(F)(F)F)CCl)","solvent":"CDCl3","nucleus":"1H","names":["4-[2-(chloromethyl)-4-(trifluoromethyl)phenyl]morpholine","4-[2-(Chlormethyl)-4-(trifluormethyl)-phenyl]-morpholin"],"ocl":{"idCode":"fdya@`JQADNdOR@YAIYeeWixjtZBBbjjH@@","coordinates":"!BrOvA_|c}]wuH@`D?@[|APB`CmwtwoTbBR@HAOs\\BYAmH_P"},"jcampURL":"./jcamp/165593.jdx","meta":{"mw":279.68822,"mf":"C12H13NOClF3","em":279.063775,"unsaturation":5,"rn":"892502-15-7","mfcd":"MFCD09025889","mpLow":"52","mpHigh":"54"}},{"smiles":"C=2(C(=C(C(OC=1(C(=C(C(=C(F)C=1(F))F)F)F))=O)C=C(C(F)(F)F)C=2)N3(CCOCC3))","solvent":"CDCl3","nucleus":"1H","names":["pentafluorophenyl","2-morpholino-5-(trifluoromethyl)benzoate","pentafluorophenyl 2-morpholino-5-(trifluoromethyl)benzoate","2-Morpholino-5-(trifluormethyl)-benzoesäurepentafluorphenylester"],"ocl":{"idCode":"eg`XLA@HmKK`I@bPXdAIARPVdMi@zPRYf{}nYYUz^ILfikhHbJfBBbjjB@@@","coordinates":"!BOk?W`?B}]|H~_|b|Ok?W`?C]BCt~_?@}rKp~_?C]MtOHoCz?wg|a@Hc]utOWP|b|rCp~o?_BUtOpwP"},"jcampURL":"./jcamp/165599.jdx","meta":{"mw":441.27334,"mf":"C18H11NO3F8","em":441.061118,"unsaturation":10,"rn":"898289-52-6","mfcd":"MFCD09025890","mpLow":"91","mpHigh":"93"}},{"smiles":"C=2(C(N1(CCOCC1))=C(C=C(C=2)C(F)(F)F)CNC)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-2-morpholino-5-(trifluoromethyl)benzylamine","N-Methyl-2-morpholino-5-(trifluormethyl)-benzylamin"],"ocl":{"idCode":"fleQC@MFRBPQHXdLbdLRTrTRVEJJZh@Jjjb@@","coordinates":"!B@XBw@jP[ROpA@Hb}BOrH_Ha}?`AH?K\\B`XAH@?x@ROqH?Hb}"},"jcampURL":"./jcamp/165605.jdx","meta":{"mw":274.28498,"mf":"C13H17N2OF3","em":274.129297,"unsaturation":5,"rn":"886851-52-1","mfcd":"MFCD09025891"}},{"smiles":"C=1(N=CC(=NC=1C)N2(CCC(CC2)C=O))","solvent":"CDCl3","nucleus":"1H","names":["1-(6-methylpyrazin-2-yl)piperidine-4-carbaldehyde","1-(6-Methylpyrazin-2-yl)-piperidin-4-carboxaldehyd"],"ocl":{"idCode":"foAq@@NRLAIYWYVYpufjj@B`@@","coordinates":"!BRKwH@hb}?hCH@h`B@XAH@da}?`AH@dbB?`AH_P"},"jcampURL":"./jcamp/165611.jdx","meta":{"mw":205.2601,"mf":"C11H15N3O","em":205.121512,"unsaturation":6,"rn":"906352-82-7","mfcd":"MFCD09025895"}},{"smiles":"C=1(C(=CC=CC=1)C=O)(N2(CCCN(CC2)C))","solvent":"CDCl3","nucleus":"1H","names":["2-(4-methylperhydro-1,4-diazepin-1-yl)benzaldehyde"],"ocl":{"idCode":"f`qQ@@JV@dlrsnoEV\\pPTUTP@@","coordinates":"!BRGw~ota}MwuH@oy??g~Q@NbcMwuDeFAZPDdJTAsh"},"jcampURL":"./jcamp/165617.jdx","meta":{"mw":218.29892,"mf":"C13H18N2O","em":218.141913,"unsaturation":6}},{"smiles":"N1(N=C(C=C1)C2(=CC=CC(=C2)CN))(C)","solvent":"CDCl3","nucleus":"1H","names":["3-(1-methyl-1H-pyrazol-3-yl)benzylamine"],"ocl":{"idCode":"dg@@@b|dTTLrTNLnsU@AR@@","coordinates":"!BJCrG]Gd`tKTG~PjPMpI~o}^}MwtA_{\\Bmwt"},"jcampURL":"./jcamp/165623.jdx","meta":{"mw":187.24522,"mf":"C11H13N3","em":187.110947,"unsaturation":7}},{"smiles":"C=1(C=NC=2(NCCOC=2(C=1)))(Br)","solvent":"CDCl3","nucleus":"1H","names":["7-bromo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine","7-Brom-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin"],"ocl":{"idCode":"dmMH`BG`qDfUUZZU`@jb@@","coordinates":"!BRGw~_t`BRGuHoT`BbOqH_P`Cb@H"},"jcampURL":"./jcamp/165629.jdx","meta":{"mw":215.04958,"mf":"C7H7N2OBr","em":213.974174,"unsaturation":5,"rn":"34950-82-8","mfcd":"MFCD09025906","mpLow":"116","mpHigh":"119"}},{"smiles":"C=1(C=NC2(=C(C=1)OCCN2))","solvent":"CDCl3","nucleus":"1H","names":["3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine","3,4-Dihydro-2H-pyrido[3,2-b][1,4]oxazin"],"ocl":{"idCode":"deuH@FxDiegkaf`bB@@","coordinates":"!BM?vH@?y?MxK~_s]}RGtw_S\\B"},"jcampURL":"./jcamp/165635.jdx","meta":{"mw":136.15352,"mf":"C7H8N2O","em":136.063663,"unsaturation":5,"rn":"20348-23-6","mfcd":"MFCD09025907","mpLow":"85","mpHigh":"88"}},{"smiles":"N2(=CC(=CC=1(OCCN(C=12)C))S(Cl)(=O)=O)","solvent":"CDCl3","nucleus":"1H","names":["4-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-7-sulfonyl","chloride"],"ocl":{"idCode":"foAQa@NZQaPHb@QdTabRRR`iFmK@AUQ@@@","coordinates":"!BRHIdiM_|rGw~_tbBbOwH_T`Br@IH_Tb}ROs~op"},"jcampURL":"./jcamp/165641.jdx","meta":{"mw":248.68946,"mf":"C8H9N2O3ClS","em":248.00224,"unsaturation":null}},{"smiles":"N=1(C=2(N(CCOC=2(C=C(C=1)Br))C))","solvent":"CDCl3","nucleus":"1H","names":["7-bromo-4-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine","7-Brom-4-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin"],"ocl":{"idCode":"dcmH`BG`qDfUUZfeX@JjH@@","coordinates":"!BrGw~_tbBbOwH_T`Br@IH_Tb}ROs~op"},"jcampURL":"./jcamp/165647.jdx","meta":{"mw":229.07646,"mf":"C8H9N2OBr","em":227.989824,"unsaturation":5,"rn":"910037-14-8","mfcd":"MFCD09025911","mpLow":"77","mpHigh":"79"}},{"smiles":"C=1(C(=CC(N=C=O)=CC=1)COC=2(C=CC=CC=2))","solvent":"CDCl3","nucleus":"1H","names":["1-isocyanato-3-(phenoxymethyl)benzene"],"ocl":{"idCode":"fhi``@D@UdRTRTJTRWA^Bl@EP@@@@","coordinates":"!BbGuH@ha}bGs~_xc}bKw~ot`BbGuH@`F@rOuH@d`BbGt"},"jcampURL":"./jcamp/165653.jdx","meta":{"mw":225.24634,"mf":"C14H11NO2","em":225.078979,"unsaturation":10}},{"smiles":"C=1(C(=CC(CNC)=CC=1)COC2(=CC=CC=C2))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-3-(phenoxymethyl)benzylamine","N-Methyl-3-(phenoxymethyl)benzylamin"],"ocl":{"idCode":"fhia@@O@rQQIJKKPkbcVhH@@J`@@","coordinates":"!BbOvwoT`BP[|w?Da}ROv~@K^}@W~w?K_|]{u~@C_|_`@"},"jcampURL":"./jcamp/165659.jdx","meta":{"mw":227.30598,"mf":"C15H17NO","em":227.131014,"unsaturation":8,"rn":"910037-24-0","mfcd":"MFCD09025919","bpLow":"222","bpHigh":230,"bpPressure":0.2}},{"smiles":"N1(C(=O)C(C(C(OCC)=O)C1)=O)(CC=2(OC=CC=2))","solvent":"CDCl3","nucleus":"1H","names":["ethyl","1-(2-furylmethyl)-4,5-dioxopyrrolidine-3-carboxylate","ethyl 1-(2-furylmethyl)-4,5-dioxopyrrolidine-3-carboxylate","1-(2-Furylmethyl)-4,5-dioxopyrrolidin-3-carbonsäureethylester"],"ocl":{"idCode":"fdyaP@D@XhulbbbfrbbVINN|uSUKUT`@@","coordinates":"!BGqigd~U`Yzs~_rpX_?zH?ULXck?PtmKPosG@fUR{Tqb?LP"},"jcampURL":"./jcamp/165665.jdx","meta":{"mw":251.23722,"mf":"C12H13NO5","em":251.079374,"unsaturation":7,"rn":"142774-43-4","mfcd":"MFCD00085072","mpLow":"127","mpHigh":"129"}},{"smiles":"C1([N+]([O-])=O)(=C(SC=C1)Cl)","solvent":"CDCl3","nucleus":"1H","names":["2-chloro-3-nitrothiophene","2-Chlor-3-nitrothiophen"],"ocl":{"idCode":"difDQJxPbDBJd^RY[bZfid@@","coordinates":"!BxNhXdyi`fLsSf@A~taB?LP"},"jcampURL":"./jcamp/165671.jdx","meta":{"mw":163.58388,"mf":"C4H2NO2ClS","em":162.949476,"unsaturation":null,"rn":"5330-98-3","mfcd":"MFCD00052159","mpLow":"51","mpHigh":"52"}},{"smiles":"C=1(C(=NC=CC=1)N)(C(OC)=O)","solvent":"CDCl3","nucleus":"1H","names":["methyl","2-aminonicotinate","methyl 2-aminonicotinate","2-Aminonicotinsäuremethylester"],"ocl":{"idCode":"dmuD@NDDRY[eeVhB@@@","coordinates":"!B?g|w_Xa}mpK~_t`BROvw?Xa}bOp"},"jcampURL":"./jcamp/165677.jdx","meta":{"mw":152.15252,"mf":"C7H8N2O2","em":152.058578,"unsaturation":5,"rn":"14667-47-1","mfcd":"MFCD00128872","mpLow":"84","mpHigh":"86"}},{"smiles":"C=1(Cl)(C=CC(=CC=1)CCCO)","solvent":"CDCl3","nucleus":"1H","names":["3-(4-chlorophenyl)propan-1-ol"],"ocl":{"idCode":"dmtH`EBHRYWUih@Jh@@","coordinates":"!Bm?rw?_x@m?rw?Ox@m?rw?[_|m?t"},"jcampURL":"./jcamp/165683.jdx","meta":{"mw":170.63834,"mf":"C9H11OCl","em":170.049842,"unsaturation":4}},{"smiles":"Cl.C=1(C=C2(N=NN(C2(=CC=1))C3(CCNCC3)))","solvent":"DMSO","nucleus":"1H","names":["1-(4-piperidyl)-1H-1,2,3-benzotriazole","hydrochloride","1-(4-piperidyl)-1H-1,2,3-benzotriazole hydrochloride","1-(4-Piperidyl)-1H-1,2,3-benzotriazol Hydrochlorid"],"ocl":{"idCode":"f`qHB@HHqxDQ`TRbRbRQISQg^ZhJBhH@@","coordinates":"!BccZZXAbS@GzXKGz?uHS@fXb}Mwt`f]RD_k}~_s_}"},"jcampURL":"./jcamp/165689.jdx","meta":{"mw":238.7211,"mf":"C11H15N4Cl","em":238.098523,"unsaturation":6,"rn":"79098-80-9","mfcd":"MFCD00831110","mpLow":"314","mpHigh":"315"}},{"smiles":"N#CC=1(C=C(N)C(=CC=1)NC)","solvent":"CDCl3","nucleus":"1H","names":["3-amino-4-(methylamino)benzonitrile"],"ocl":{"idCode":"dmw@@@z\\bTRTJX^@Hh@@","coordinates":"!BMpJw@c]}?`Bw@c\\Bu?w~@C\\Bm?t"},"jcampURL":"./jcamp/165695.jdx","meta":{"mw":147.18046,"mf":"C8H9N3","em":147.079647,"unsaturation":6}},{"smiles":"C=1(C=C(C(=NC=1)F)I)","solvent":"CDCl3","nucleus":"1H","names":["2-fluoro-3-iodopyridine"],"ocl":{"idCode":"daF@PJBlJPRYg[hH@@@","coordinates":"!BRGtA_tbBMwuH_\\a}R@H"},"jcampURL":"./jcamp/165701.jdx","meta":{"mw":222.98382,"mf":"C5H3NFI","em":222.929425,"unsaturation":4}},{"smiles":"C=1(C2(=C(C(Br)=CC=1)NC=C2))","solvent":"CDCl3","nucleus":"1H","names":["7-bromo-1H-indole","7-Brom-1H-indol"],"ocl":{"idCode":"dev@`BCDRYeYazXHHa@@","coordinates":"!B?`BH`m^BDFW~POz@kE`w@aBZ"},"jcampURL":"./jcamp/165707.jdx","meta":{"mw":196.04664,"mf":"C8H6NBr","em":194.96836,"unsaturation":6,"rn":"51417-51-7","mfcd":"MFCD00799492","mpLow":"46","mpHigh":"47","bpLow":"113"}},{"smiles":"O(CC)C(C(N)=S)OCC","solvent":"DMSO","nucleus":"1H","names":["2,2-diethoxyethanethioamide","2,2-Diethoxyethanthioamid"],"ocl":{"idCode":"defD`DJ`BDfyUZjj@@","coordinates":"!Bmwvw@oy?ROtw_X`Bm?qH?S]}"},"jcampURL":"./jcamp/165713.jdx","meta":{"mw":163.24022,"mf":"C6H13NO2S","em":163.066699,"unsaturation":null,"rn":"73956-15-7","mfcd":"MFCD06658986","mpLow":"91","mpHigh":"94"}},{"smiles":"S1(C=C(C(C(=O)OCC)=C1(N))C2(=CC=C(C=C2)OC))","solvent":"CDCl3","nucleus":"1H","names":["ethyl","2-amino-4-(4-methoxyphenyl)-3-thiophenecarboxylate","ethyl 2-amino-4-(4-methoxyphenyl)-3-thiophenecarboxylate","2-Amino-4-(4-methoxyphenyl)-3-thiophencarbonsäureethylester"],"ocl":{"idCode":"fleab@LBeD@QdbbrTTrRQQJNCTmLDDU@@@","coordinates":"!BYrpXKA?ezjCehELXKAcRTG|qs]@@lULXKA`lFG|q@CDlF@@q"},"jcampURL":"./jcamp/165719.jdx","meta":{"mw":277.3431,"mf":"C14H15NO3S","em":277.077264,"unsaturation":null,"rn":"15854-11-2","mfcd":"MFCD01917484","mpLow":"74","mpHigh":"75"}},{"smiles":"S(=O)(=O)(CC1(=CC=CC(=C1)C))Cl","solvent":"CDCl3","nucleus":"1H","names":["(3-methylphenyl)methanesulfonyl","chloride"],"ocl":{"idCode":"dcLDPDpHb@cHiBhdiJrt@D@@","coordinates":"!BRGtw?Pc}BDIH?_y?b@JH?Ta}ROq~op"},"jcampURL":"./jcamp/165725.jdx","meta":{"mw":204.67646,"mf":"C8H9O2ClS","em":204.001177,"unsaturation":null}},{"smiles":"C=1(C=CC(C=O)=NC=1)(Br)","solvent":"CDCl3","nucleus":"1H","names":["5-bromopyridine-2-carbaldehyde"],"ocl":{"idCode":"difH`BDLQIe]ih@I@@","coordinates":"!B}xO~_s\\BMwvw_[\\Bm?tw_@"},"jcampURL":"./jcamp/165731.jdx","meta":{"mw":186.00776,"mf":"C6H4NOBr","em":184.947625,"unsaturation":5}},{"smiles":"C=1(C(=CC(F)=NC=1)I)","solvent":"CDCl3","nucleus":"1H","names":["2-fluoro-4-iodopyridine","2-Fluor-4-iodpyridin"],"ocl":{"idCode":"daF@PNBlZPRYVkh@`@@","coordinates":"!B@W|w_Ta}?g?~o}]}bGt"},"jcampURL":"./jcamp/165737.jdx","meta":{"mw":222.98382,"mf":"C5H3NFI","em":222.929425,"unsaturation":4,"rn":"22282-70-8","mfcd":"MFCD03092926","mpLow":"57","mpHigh":"58"}},{"smiles":"C=1(C=2(S(C=CC=2(C=CC=1N))(=O)=O))","solvent":"CDCl3","nucleus":"1H","names":["6-Aminobenzo[b]thiophene","1,1-dioxide","6-Aminobenzo[b]thiophene 1,1-dioxide","6-Aminobenzo[b]thiophen-1,1-dioxid"],"ocl":{"idCode":"dcnD`Ma@BLddLRVU]JkPHE@@@","coordinates":"!BpOkyhA}ekF\\A_{_|Tz\\w?[_}mpJw@`"},"jcampURL":"./jcamp/165743.jdx","meta":{"mw":181.21458,"mf":"C8H7NO2S","em":181.019749,"unsaturation":null,"rn":"20503-40-6","mfcd":"MFCD00173800","mpLow":"150","mpHigh":"156"}},{"smiles":"O1(N=C(C2(=C1C=C(C=C2)Cl))O)","solvent":"TFA","nucleus":"1H","names":["6-chlorobenzo[d]isoxazol-3-ol"],"ocl":{"idCode":"dmND`AYPbDfUmzxY`BJa@@","coordinates":"!BwrXknvV`wzX?if^SyVAgkG?~Tq`"},"jcampURL":"./jcamp/165749.jdx","meta":{"mw":169.56676,"mf":"C7H4NO2Cl","em":168.993056,"unsaturation":6}},{"smiles":"C(C=1(C=C(NN)C(=CC=1)Cl))(F)(F)F","solvent":"CDCl3","nucleus":"1H","names":["1-[2-chloro-5-(trifluoromethyl)phenyl]hydrazine","1-[2-Chlor-5-(trifluormethyl)-phenyl]-hydrazin"],"ocl":{"idCode":"dkm@HBxHaYCY@yCHhhdbiFFBBJh@@","coordinates":"!BjHHAhBb}exKH`jcBUsvhoZbBxCWxxeX@"},"jcampURL":"./jcamp/165755.jdx","meta":{"mw":210.58564,"mf":"C7H6N2ClF3","em":210.017159,"unsaturation":4,"rn":"1869-22-3","mfcd":"MFCD00052685","mpLow":"64","mpHigh":"68"}},{"smiles":"C=1(C(=O)Cl)(C=NC(Cl)=CC=1)","solvent":"CDCl3","nucleus":"1H","names":["6-chloropyridine-3-carbonyl","chloride"],"ocl":{"idCode":"deVHPDdH`XaIe]jZ@Bd@@","coordinates":"!BmpJw__x@mpJw@ox@mpJw__x@"},"jcampURL":"./jcamp/165761.jdx","meta":{"mw":176.00182,"mf":"C6H3NOCl2","em":174.959168,"unsaturation":5}},{"smiles":"C1(=C(C=C(C=C1OC)C=O)OC)(OC)","solvent":"CDCl3","nucleus":"1H","names":["3,4,5-trimethoxybenzaldehyde"],"ocl":{"idCode":"dg\\B@@z]RVUeWXV@Hjh@@","coordinates":"!Br@JH_X`B?g~H_Xa}R@K~_?y?bKuH_Pb}bHH"},"jcampURL":"./jcamp/165767.jdx","meta":{"mw":196.20128,"mf":"C10H12O4","em":196.07356,"unsaturation":5}},{"smiles":"N=1(C(=CC(=CC=1O)C(=O)O)O)","solvent":"DMSO","nucleus":"1H","names":["2,6-Dihydroxyisonicotinic","acid","2,6-dihydroxyisonicotinic acid","2,6-Dihydroxypyridin-4-carbonsäure","2,6-Dihydroxyisonicotinic acid","2,6-Dihydroxyisonicotinsäure","Citrazinsäure"],"ocl":{"idCode":"dmvB@IAAUInUgiZ@H`@@","coordinates":"!Bm?uw?HE?bOtw?_y??g~H_[]}]wt"},"jcampURL":"./jcamp/165773.jdx","meta":{"mw":155.1087,"mf":"C6H5NO4","em":155.021859,"unsaturation":5,"rn":"99-11-6","mfcd":"MFCD00006274","mpLow":"300"}},{"smiles":"C=1(C=CC(F)=CC=1)(N)","solvent":"CDCl3","nucleus":"1H","names":["4-fluoroaniline"],"ocl":{"idCode":"daF@`NBPRYWih@H@@","coordinates":"!B@OxBR@HwPOy@?`Hw@Ox"},"jcampURL":"./jcamp/165780.jdx","meta":{"mw":111.11864,"mf":"C6H6NF","em":111.048427,"unsaturation":4}},{"smiles":"O1(C(C)=C(C(=N1)C2(=C(C=CC=C2Cl)Cl))C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carboxylic","acid","3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carboxylic acid","3-(2,6-Dichlorphenyl)-5-methylisoxazol-4-carbonsäure"],"ocl":{"idCode":"fhiaa@IZ|DDQrHrJJIQRjYQ`mF`Haiib@@","coordinates":"!BR@ORsrpX`KESYx@qLl|lfNh__?ygd~T_Tq`_Y]IXosD"},"jcampURL":"./jcamp/165786.jdx","meta":{"mw":272.08658,"mf":"C11H7NO3Cl2","em":270.980298,"unsaturation":8,"rn":"3919-76-4","mfcd":"MFCD00051658","mpLow":"221","mpHigh":"222"}},{"smiles":"C(#N)N1(CCCC1)","solvent":"CDCl3","nucleus":"1H","names":["pyrrolidine-1-carbonitrile"],"ocl":{"idCode":"gOt@@deekzj`@","coordinates":"!B?hA~@Lc|M?s~POy@"},"jcampURL":"./jcamp/165792.jdx","meta":{"mw":96.13252,"mf":"C5H8N2","em":96.068748,"unsaturation":3}},{"smiles":"N#CC=1(C(F)=CC=CC=1)","solvent":"CDCl3","nucleus":"1H","names":["2-fluorobenzonitrile"],"ocl":{"idCode":"dif@`NBPRYeVFBC@@@","coordinates":"!BR@K~@Ha}uwrH@l`BMpKH_P"},"jcampURL":"./jcamp/165798.jdx","meta":{"mw":121.11376,"mf":"C7H4NF","em":121.032777,"unsaturation":6}},{"smiles":"C=1(OC=2(C=CC=CC=2(C=1)))","solvent":"CDCl3","nucleus":"1H","names":["Coumarone"],"ocl":{"idCode":"diTH@@RfU|kahDB@@","coordinates":"!BmwqH_Ox@M?w~@C_|m?rw_P"},"jcampURL":"./jcamp/165804.jdx","meta":{"mw":118.13464,"mf":"C8H6O","em":118.041865,"unsaturation":6}},{"smiles":"C1(F)(=CC=C(C=C1)O)","solvent":"CDCl3","nucleus":"1H","names":["4-fluorophenol"],"ocl":{"idCode":"daDH`NBPRYWih@H@@","coordinates":"!BMpK~@C]}MpHw@c]}Mwp"},"jcampURL":"./jcamp/165811.jdx","meta":{"mw":112.1027,"mf":"C6H5OF","em":112.032443,"unsaturation":4}},{"smiles":"C1(N(CCN1C)C)(=O)","solvent":"CDCl3","nucleus":"1H","names":["DMI"],"ocl":{"idCode":"daEH@DpDfYbYjj`@","coordinates":"!B[JhBq_yl@mk~rpC~Dzh"},"jcampURL":"./jcamp/165817.jdx","meta":{"mw":114.1474,"mf":"C5H10N2O","em":114.079313,"unsaturation":2}},{"smiles":"S1(C(C=O)=C(C=C1)Cl)","solvent":"CDCl3","nucleus":"1H","names":["3-chlorothiophene-2-carbaldehyde","3-Chlorthiophen-2-carboxaldehyd"],"ocl":{"idCode":"daDHPNBHHHRYgIijV@@","coordinates":"!BKF_eGpC~FIL_Y^h_^uP"},"jcampURL":"./jcamp/165826.jdx","meta":{"mw":146.59682,"mf":"C5H3OClS","em":145.959312,"unsaturation":null,"rn":"67482-48-8","mfcd":"MFCD01764973","bpLow":"98","bpPressure":8}},{"smiles":"[Sn](C=1(C=CC(=CC=1)F))(CCCC)(CCCC)CCCC","solvent":"CDCl3","nucleus":"1H","names":["tributyl(4-fluorophenyl)stannane","Tributyl-(4-fluorphenyl)-stannan"],"ocl":{"idCode":"fbe@A@@IfYAJieUU]WWjhJ`jJh@@","coordinates":"!BbGw~`Kz?MwvH@oy?MpJw_[\\BbGvH_[]}M?rw__y?mpHw?[\\BbGt"},"jcampURL":"./jcamp/165832.jdx","meta":{"mw":385.15214,"mf":"C18H31FSn","em":386.143178,"unsaturation":null,"rn":"17151-47-2","mfcd":"MFCD01313817","bpLow":"132","bpHigh":134,"bpPressure":1}},{"smiles":"Cl.N1(C(=CC=N1)C(=O)C)","solvent":"DMSO","nucleus":"1H","names":["1-(1H-pyrazol-5-yl)ethan-1-one","hydrochloride","1-(1H-pyrazol-5-yl)ethan-1-one hydrochloride","1-(1H-Pyrazol-5-yl)-ethan-1-on Hydrochlorid"],"ocl":{"idCode":"diEH`Jz@bDEfwaZfd@@","coordinates":"!BMkFfpF@Z^uPXd~i`FJp@?`"},"jcampURL":"./jcamp/165838.jdx","meta":{"mw":146.57658,"mf":"C5H7N2OCl","em":146.02469,"unsaturation":3,"rn":"175277-40-4","mfcd":"MFCD00204160","mpLow":"154","mpHigh":"155"}},{"smiles":"C=1(N=C(C=CC=1)Br)(C(F)(F)F)","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-6-(trifluoromethyl)pyridine","2-Brom-6-(trifluormethyl)pyridin"],"ocl":{"idCode":"dmv@HDCDFPfPVPrJIJFRf`@j`@@","coordinates":"!BbOqH__x@b@IH?Ox@bGvH@oy?bGt"},"jcampURL":"./jcamp/165844.jdx","meta":{"mw":225.99482,"mf":"C6H3NBrF3","em":224.940094,"unsaturation":4,"rn":"189278-27-1","mfcd":"MFCD00153087","mpLow":"49","mpHigh":"50"}},{"smiles":"C(OC=1(C(=CC=C(C#N)C=1)N))(F)(F)F","solvent":"CDCl3","nucleus":"1H","names":["4-amino-3-(trifluoromethoxy)benzonitrile","4-Amino-3-(trifluormethoxy)benzonitril"],"ocl":{"idCode":"dg]HpAl`dDdLdLbdJbbrr{UPPE`@@","coordinates":"!BvAw_]Zehb@NH?Ox@bOwWmH`BROqH_\\c}bGt"},"jcampURL":"./jcamp/165850.jdx","meta":{"mw":202.1347,"mf":"C8H5N2OF3","em":202.035397,"unsaturation":6,"rn":"175278-23-6","mfcd":"MFCD00204177","mpLow":"72"}},{"smiles":"N1(C(=CC=N1)N)(C)","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-1H-pyrazol-5-ylamine","1-Methyl-1H-pyrazol-5-ylamin"],"ocl":{"idCode":"gO|@AFeLnluR@@","coordinates":"!BYyOeXF^l?g}??a}e"},"jcampURL":"./jcamp/165856.jdx","meta":{"mw":97.12058,"mf":"C4H7N3","em":97.063997,"unsaturation":3,"rn":"1192-21-8","mfcd":"MFCD00068156","mpLow":"73","mpHigh":"76"}},{"smiles":"C=1(C(=CC=C2(C=1C(=CS2)C))F)","solvent":"CDCl3","nucleus":"1H","names":["5-fluoro-3-methylbenzo[b]thiophene"],"ocl":{"idCode":"dmL@P@BEdLdTRRQrnf`Pb`@@","coordinates":"!BGqjlFOx@uwuSFM\\BMpHZXC_}M?p"},"jcampURL":"./jcamp/165862.jdx","meta":{"mw":166.21858,"mf":"C9H7FS","em":166.025248,"unsaturation":null}},{"smiles":"C1(=CN=C(C2(=C1OC=C2))N3(CCNCC3))","solvent":"CDCl3","nucleus":"1H","names":["4-Piperazin-1-yl-furo[3,2-c]pyridine","4-Piperazin-1-yl-furo[3,2-c]pyridin"],"ocl":{"idCode":"foQq@@AR\\CIEDehXdlTxJsjA@jjb@@","coordinates":"!BGyjlF@D@M{wSfM^BMpHwo_y@MpIH`oy@?hAH@`"},"jcampURL":"./jcamp/165868.jdx","meta":{"mw":203.24422,"mf":"C11H13N3O","em":203.105862,"unsaturation":7,"rn":"81078-84-4","mfcd":"MFCD06411551","mpLow":"58","mpHigh":"60"}},{"smiles":"C12(=C(OCCO1)C=CC=C2OCCBr)","solvent":"CDCl3","nucleus":"1H","names":["5-(2-bromoethoxy)-2,3-dihydro-1,4-benzodioxine","5-(2-Bromethoxy)-2,3-dihydro-1,4-benzodioxin"],"ocl":{"idCode":"dg|L`L{PqDeVYVyO[j``hb@@","coordinates":"!BBOuH@hc}?g?H?[]}BOs~opE?rOtH?]_}?g|"},"jcampURL":"./jcamp/165874.jdx","meta":{"mw":259.09834,"mf":"C10H11O3Br","em":257.989156,"unsaturation":5,"rn":"1710-62-9","mfcd":"MFCD00099411","mpLow":"85","mpHigh":"86"}},{"smiles":"C(=NO)(C=1(C=CC=CC=1))N","solvent":"CDCl3","nucleus":"1H","names":["N'-hydroxybenzenecarboximidamide","N'-Hydroxybenzolcarboximidamid","N-Hydroxybenzamide","N-Hydroxybenzamid"],"ocl":{"idCode":"deUH@HpDenUFYh@@Ha@","coordinates":"!B?k|H_Tc|_g|w@xb}_k}~_xb}"},"jcampURL":"./jcamp/165880.jdx","meta":{"mw":136.15352,"mf":"C7H8N2O","em":136.063663,"unsaturation":5,"rn":"613-92-3","mfcd":"MFCD00031485","mpLow":"74","mpHigh":"77"}},{"smiles":"C(=CN)(C=O)C","solvent":"DMSO","nucleus":"1H","names":["3-amino-2-methylacrylaldehyde","3-Amino-2-methylacrylaldehyd"],"ocl":{"idCode":"gGY@JDeefaE@","coordinates":"!Bb@JH_T`B?g~H_P"},"jcampURL":"./jcamp/165886.jdx","meta":{"mw":85.10558,"mf":"C4H7NO","em":85.052764,"unsaturation":2,"rn":"30989-81-2","mfcd":"MFCD01566866","mpLow":"101","mpHigh":"103"}},{"smiles":"C(=C(N)C)C(=O)C","solvent":"CDCl3","nucleus":"1H","names":["Acetylacetonamine"],"ocl":{"idCode":"gNy@JDf^ZZDr@","coordinates":"!B?g~H?[_}bOs~@Hc}"},"jcampURL":"./jcamp/165892.jdx","meta":{"mw":99.13246,"mf":"C5H9NO","em":99.068414,"unsaturation":2}},{"smiles":"C=1(C=C(CC(=NO)N)C=CC=1)","solvent":"CDCl3","nucleus":"1H","names":["N'-hydroxy-2-phenylethanimidamide","N'-Hydroxy-2-phenylethanimidamid"],"ocl":{"idCode":"dmuH@HpDemeYVZ`@@bD","coordinates":"!BR@IH__z?rHIH_T`B?g?H_Tb}_k|"},"jcampURL":"./jcamp/165900.jdx","meta":{"mw":150.1804,"mf":"C8H10N2O","em":150.079313,"unsaturation":5,"rn":"19227-11-3","mfcd":"MFCD00019953","mpLow":"66","mpHigh":"67"}},{"smiles":"C=1(OC(C=CC(=O)O)=CC=1)(I)","solvent":"DMSO","nucleus":"1H","names":["(E)-3-(5-iodo-2-furyl)prop-2-enoic","acid"],"ocl":{"idCode":"dmtL`DePkDfUubjfifPah","coordinates":"!B?]i}I_zl_Ui?@_wE_]hCq_zSo]h"},"jcampURL":"./jcamp/165906.jdx","meta":{"mw":264.0137,"mf":"C7H5O3I","em":263.928343,"unsaturation":5}},{"smiles":"C1(=CC=C2(C(=C1)C(=CC=C2(C))S(Cl)(=O)=O))","solvent":"CDCl3","nucleus":"1H","names":["4-methyl-1-naphthalenesulfonyl","chloride"],"ocl":{"idCode":"foA@a@DXADPBLbdLTRbrdhsiX@@H@@@","coordinates":"!BROvHo_rH@[}H_[^}?g}H@`E?MwuH?Ta}?k}H@`"},"jcampURL":"./jcamp/165912.jdx","meta":{"mw":240.70946,"mf":"C11H9O2ClS","em":240.001177,"unsaturation":null}},{"smiles":"C=1(C(NC(=O)C)=CC=C([N+]([O-])=O)C=1)(C(=O)O)","solvent":"DMSO","nucleus":"1H","names":["2-(acetylamino)-5-nitrobenzoic","acid"],"ocl":{"idCode":"f`aQPBHJ@cQgPeGYEMDeLhcNBZ@Bff@@@","coordinates":"!B?hAH@c\\B?`@w_S\\BmpJw_RG`MxJpWN]\\Mww~os\\B"},"jcampURL":"./jcamp/165918.jdx","meta":{"mw":224.17152,"mf":"C9H8N2O5","em":224.043323,"unsaturation":7}},{"smiles":"C1(C(=O)O)(=C(C=C(C=C1)Cl)C)","solvent":"DMSO","nucleus":"1H","names":["4-chloro-2-methylbenzoic","acid","4-chloro-2-methylbenzoic acid","4-Chlor-2-methylbenzoesäure"],"ocl":{"idCode":"dmtD`ITHaIe[zf`@i`@@","coordinates":"!BmpK~@K]}m?rw@k_}?`Bw?Ox@mwt"},"jcampURL":"./jcamp/165924.jdx","meta":{"mw":170.59458,"mf":"C8H7O2Cl","em":170.013457,"unsaturation":5,"rn":"7499-07-2","mfcd":"MFCD00045852","mpLow":"167","mpHigh":"174"}},{"smiles":"C=1(C(C(OCC)=O)=C(N)SC=1)(C=2(C=CC(F)=CC=2))","solvent":"CDCl3","nucleus":"1H","names":["ethyl","2-amino-4-(4-fluorophenyl)thiophene-3-carboxylate"],"ocl":{"idCode":"fdy`a@LBd@HcHYHhleELddRT\\FiZXHHh@@","coordinates":"!BM?rH?K_}?`C~@C_|b@I~@K^}?`AH_[]|ROrH@k^}bOuH?@"},"jcampURL":"./jcamp/165930.jdx","meta":{"mw":265.30728,"mf":"C13H12NO2FS","em":265.057277,"unsaturation":null}},{"smiles":"S(C1(=C(C=C(C=C1)F)F))(=O)(=O)Cl","solvent":"CDCl3","nucleus":"1H","names":["2,4-difluorobenzene-1-sulfonyl","chloride"],"ocl":{"idCode":"dcLDHDpHb@ciCYCHiCEEmJrpPD@@","coordinates":"!BRGp[YBQdbOvH?Oy??`BH?Xa}?k~H_P"},"jcampURL":"./jcamp/165936.jdx","meta":{"mw":212.60282,"mf":"C6H3O2ClF2S","em":211.951033,"unsaturation":null}},{"smiles":"S(C1(=CC(C(F)(F)F)=CC=C1))(=O)(=O)Cl","solvent":"CDCl3","nucleus":"1H","names":["3-(trifluoromethyl)benzene-1-sulfonyl","chloride"],"ocl":{"idCode":"dg\\DhDpHb@cY@yByCHiCDeCHLrp@UP@@","coordinates":"!BjHHTEJlTJCvhPo{_JCvhO_y_JDKV@NBu~NH"},"jcampURL":"./jcamp/165942.jdx","meta":{"mw":244.61976,"mf":"C7H4O2ClF3S","em":243.957261,"unsaturation":null}},{"smiles":"C=1(C(C(=O)O)=CC=CC=1I)(C(=O)O)","solvent":"DMSO","nucleus":"1H","names":["3-iodophthalic","acid","3-iodophthalic acid","3-Iodphthalsäure"],"ocl":{"idCode":"dklB`IWSBlRYefya`Haf@@","coordinates":"!B?g|w?Xc}?g~w?Oy?m?uH?_x@]?tA_}^|"},"jcampURL":"./jcamp/165948.jdx","meta":{"mw":292.0237,"mf":"C8H5O4I","em":291.923258,"unsaturation":6,"rn":"6937-34-4","mfcd":"MFCD00275568","mpLow":"178","mpHigh":"182"}},{"smiles":"C(C1(=CC=2(OCCOC=2(C=C1))))(=O)Cl","solvent":"CDCl3","nucleus":"1H","names":["2,3-dihydro-1,4-benzodioxine-6-carbonyl","chloride"],"ocl":{"idCode":"dk\\L`DGPbDfyVuz]NX@bh`@","coordinates":"!BB@K~@Da}b@K~_ta}bGvH@oy?RGvH_[y?"},"jcampURL":"./jcamp/165954.jdx","meta":{"mw":198.60458,"mf":"C9H7O3Cl","em":198.008372,"unsaturation":6}},{"smiles":"C2(COC=1(C(=CC=CC=1O2)C(=O)Cl))","solvent":"CDCl3","nucleus":"1H","names":["2,3-dihydro-1,4-benzodioxine-5-carbonyl","chloride"],"ocl":{"idCode":"dk\\L`DYPbDfye[GUNXHJH`@","coordinates":"!BRKvH`oz?rGtw_X`B?g?~_za}bKwWo_y?"},"jcampURL":"./jcamp/165960.jdx","meta":{"mw":198.60458,"mf":"C9H7O3Cl","em":198.008372,"unsaturation":6}},{"smiles":"O1(C=CC=C1(C(=O)CBr))","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-1-(2-furyl)-1-ethanone"],"ocl":{"idCode":"didD`LhLQI[exZZZP@","coordinates":"!BXAhDJyg_XAhXd~i`FJp@?`"},"jcampURL":"./jcamp/165966.jdx","meta":{"mw":189.0077,"mf":"C6H5O2Br","em":187.947291,"unsaturation":4}},{"smiles":"N1(C=CC=C1(C(=O)Cl))(C)","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-1H-pyrrole-2-carbonyl","chloride"],"ocl":{"idCode":"difH`BPHaInYXYijP@","coordinates":"!BABnYwv@ZFIOjXAbl?g|@?`"},"jcampURL":"./jcamp/165972.jdx","meta":{"mw":143.57264,"mf":"C6H6NOCl","em":143.013791,"unsaturation":4}},{"smiles":"N2(C=NC(C(OC1(=C(C(=C(C(=C1F)F)F)F)F))=O)=C2)(C)","solvent":"CDCl3","nucleus":"1H","names":["pentafluorophenyl","1-methyl-1H-imidazole-4-carboxylate"],"ocl":{"idCode":"fbuPb`OIuXD`RPYHBdERBSLw_mrIQSADQTtmD@@","coordinates":"!BkF_MspANosDlY}KPkF]MsxBN`DxlYxANtm@lYpC~yQ?jGqbS?g|"},"jcampURL":"./jcamp/165978.jdx","meta":{"mw":292.1627,"mf":"C11H5N2O2F5","em":292.027118,"unsaturation":8}},{"smiles":"S1(C(=C(N=C1C)C)B2(OC(C(O2)(C)C)(C)C))","solvent":"CDCl3","nucleus":"1H","names":["2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole","2,4-Dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol"],"ocl":{"idCode":"f`q`a@LBd@HYPYHhhULeELTUjfZjjj`@@","coordinates":"!BFJqgkNU`XFWjXA}eTqagkFT_YuM??od`o?{|Mql["},"jcampURL":"./jcamp/165984.jdx","meta":{"mw":239.14592,"mf":"C11H18NO2BS","em":239.115129,"unsaturation":null,"rn":"859833-13-9","mfcd":"MFCD07783649","mpLow":"45","mpHigh":"47"}},{"smiles":"C=1(C=CC=2(OC(=CC=2(C=1))C(=O)Cl))","solvent":"CDCl3","nucleus":"1H","names":["1-benzofuran-2-carbonyl","chloride"],"ocl":{"idCode":"dclD`DHHaInUU[evZZ@@@@","coordinates":"!BaBmYW~@ZFEOjXAbl@Ox`VUQDUHP`VP"},"jcampURL":"./jcamp/165990.jdx","meta":{"mw":180.5897,"mf":"C9H5O2Cl","em":179.997807,"unsaturation":7}},{"smiles":"C(=O)(Cl)C=1(C=CC2(=C(C=1)C=CO2))","solvent":"CDCl3","nucleus":"1H","names":["1-benzofuran-5-carbonyl","chloride"],"ocl":{"idCode":"dclD`DTHaInUmxUvX@JR@@","coordinates":"!BbHK~@Db}RHK~_|`}bCu~_~CjXJWLip"},"jcampURL":"./jcamp/165996.jdx","meta":{"mw":180.5897,"mf":"C9H5O2Cl","em":179.997807,"unsaturation":7}},{"smiles":"BrC1(=CC=C(C=C1)C=2(N=NSC=2))","solvent":"CDCl3","nucleus":"1H","names":["4-(4-bromophenyl)-1,2,3-thiadiazole","4-(4-Bromphenyl)-1,2,3-thiadiazol"],"ocl":{"idCode":"dcm@PATLSPaIe]eiev@Beb@@","coordinates":"!BJMspW\\D@JMrhoJE@jCsnPEBuX@[t^@"},"jcampURL":"./jcamp/166002.jdx","meta":{"mw":241.1117,"mf":"C8H5N2BrS","em":239.935679,"unsaturation":null,"rn":"40753-13-7","mfcd":"MFCD00084907","mpLow":"154","mpHigh":"156"}},{"smiles":"N2(C1(=CC=C(C(O)=O)C=C1))(CCOCC2)","solvent":"DMSO","nucleus":"1H","names":["4-morpholinobenzoic","acid"],"ocl":{"idCode":"foAa`@I@PyInUvUxJsf`@jjH@@","coordinates":"!B_h@w_@aBo`AH@xbBBHIH@p`BrOu~@@bBRHK~@@"},"jcampURL":"./jcamp/166008.jdx","meta":{"mw":207.22822,"mf":"C11H13NO3","em":207.089544,"unsaturation":6}},{"smiles":"C=1(C=C(C=CC=1)C2(=NC=C(C=C2)C(Cl)=O))","solvent":"CDCl3","nucleus":"1H","names":["6-phenylnicotinoyl","chloride"],"ocl":{"idCode":"foAaB@FHADIMrnroAV]L@D@@@@@","coordinates":"!BRHI~`Dc}@[~H`da}rOuH@da}RHHA_|a}RGw~op"},"jcampURL":"./jcamp/166014.jdx","meta":{"mw":217.65452,"mf":"C12H8NOCl","em":217.029441,"unsaturation":9}},{"smiles":"C=2(C=3(SC=CC=3(C=C(B1(OC(C(O1)(C)C)(C)C))C=2)))","solvent":"CDCl3","nucleus":"1H","names":["2-(1-benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane","2-(1-Benzothiophen-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolan"],"ocl":{"idCode":"fde@a@EZ@DRhDie_YV[ENBMZ`PJjjh`@@","coordinates":"!BGyjlF@D@M?wSfC^B]xJw_W\\BlXCOKS}fjxPdIKvH_[^_^`"},"jcampURL":"./jcamp/166020.jdx","meta":{"mw":260.16398,"mf":"C14H17O2BS","em":260.10423,"unsaturation":null,"rn":"501945-71-7","mfcd":"MFCD05664405","mpLow":"118","mpHigh":"121"}},{"smiles":"C2(C)(C)(C1(=CC=C(C=C1C(C)(CC2)C)Br))","solvent":"CDCl3","nucleus":"1H","names":["6-bromo-1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthalene","6-Brom-1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthalin"],"ocl":{"idCode":"foA@B@@XbSJvtuQdcP@UUTP@@","coordinates":"!BRGuH@oz?RGuH__y?B@IH@xc}MpIH@``BRGtw_P"},"jcampURL":"./jcamp/166026.jdx","meta":{"mw":267.20886,"mf":"C14H19Br","em":266.067011,"unsaturation":5,"rn":"27452-17-1","mfcd":"MFCD05664407","mpLow":"35","mpHigh":"37","bpLow":"110","bpHigh":115,"bpPressure":1}},{"smiles":"C1(=CC=C2(OC=C(C2(=C1))C(CBr)=O))","solvent":"CDCl3","nucleus":"1H","names":["1-(1-benzofuran-3-yl)-2-bromo-1-ethanone","1-(1-Benzofuran-3-yl)-2-bromethan-1-on"],"ocl":{"idCode":"dk\\D`LdLQI[fU~gSiiB@`@@","coordinates":"!B[F^@seHp[F\\@@QWofa}TQIcSpEd`VURD"},"jcampURL":"./jcamp/166032.jdx","meta":{"mw":239.06758,"mf":"C10H7O2Br","em":237.962941,"unsaturation":7,"rn":"187657-92-7","mfcd":"MFCD03407369","mpLow":"136","mpHigh":"137"}},{"smiles":"O1(C=C(C2(=C1C=CC=C2))Br)","solvent":"CDCl3","nucleus":"1H","names":["3-bromo-1-benzofuran","3-Brom-1-benzofuran"],"ocl":{"idCode":"detH`FCDRYe\\fFZP`H@@","coordinates":"!BKF\\@?nV_Fi~TaAaSPMe@fYSx"},"jcampURL":"./jcamp/166038.jdx","meta":{"mw":197.0307,"mf":"C8H5OBr","em":195.952376,"unsaturation":6,"rn":"59214-70-9","mfcd":"MFCD01029425","mpLow":"35","mpHigh":"38"}},{"smiles":"S1(C=C(C=C1(CO))Br)","solvent":"CDCl3","nucleus":"1H","names":["(4-bromo-2-thienyl)methanol","(4-Brom-2-thienyl)-methanol"],"ocl":{"idCode":"daDHPNCDHHRY]Jiij@@","coordinates":"!BTv_jGw?~YyOeGq}e^uP"},"jcampURL":"./jcamp/166044.jdx","meta":{"mw":193.0637,"mf":"C5H5OBrS","em":191.924446,"unsaturation":null,"rn":"79757-77-0","mfcd":"MFCD04115392"}},{"smiles":"S1(C=C(C=C1(N=C=O))C)","solvent":"CDCl3","nucleus":"1H","names":["4-methyl-2-thienyl","isocyanate"],"ocl":{"idCode":"difH`LD@aJY]JjeY`@","coordinates":"!BetqhSE?eZlCepEe?sJc_EP"},"jcampURL":"./jcamp/166050.jdx","meta":{"mw":139.1777,"mf":"C6H5NOS","em":139.009184,"unsaturation":null}},{"smiles":"C=1(C=C(C(=NC=1)CO)F)","solvent":"CDCl3","nucleus":"1H","names":["(3-fluoropyrid-2-yl)methanol"],"ocl":{"idCode":"difH`BDIAIfU[hBB@@","coordinates":"!BRGw~_t`BbGtw_Ta}R@Hw@`"},"jcampURL":"./jcamp/166056.jdx","meta":{"mw":127.11764,"mf":"C6H6NOF","em":127.043342,"unsaturation":4}},{"smiles":"C=1(C=C(F)C(CNC)=NC=1)","solvent":"CDCl3","nucleus":"1H","names":["3-fluoro-N-methylpyrid-2-ylmethylamine","3-Fluor-N-methylpyrid-2-ylmethylamin"],"ocl":{"idCode":"deU@`BDICHhhdbwPDE@@@","coordinates":"!BrOtA_tbBRGwW_Ta}b@KW?C]}"},"jcampURL":"./jcamp/166062.jdx","meta":{"mw":140.16046,"mf":"C7H9N2F","em":140.074976,"unsaturation":4,"rn":"884507-13-5","mfcd":"MFCD09025827"}},{"smiles":"C=2(NN=C(C=1(C=C(C(=O)O)C=CC=1))C=2)","solvent":"DMSO","nucleus":"1H","names":["3-(1H-pyrazol-3-yl)benzoic","acid","3-(1H-pyrazol-3-yl)benzoic acid","3-(1H-Pyrazol-3-yl)-benzoesäure"],"ocl":{"idCode":"dg}D@ELDR[e[mzSmh@aiH@@","coordinates":"!B?k|w_Ta}b@K~_ta}RGuH@oy?}iCPSVAzUDP"},"jcampURL":"./jcamp/166068.jdx","meta":{"mw":188.18552,"mf":"C10H8N2O2","em":188.058578,"unsaturation":8,"rn":"850375-11-0","mfcd":"MFCD03407956","mpLow":"204"}},{"smiles":"C=2(C=CC(=CC=2(N1(CCOCC1)))N)","solvent":"CDCl3","nucleus":"1H","names":["3-morpholin-4-ylaniline","3-Morpholin-4-ylanilin"],"ocl":{"idCode":"dk]H@JtDiWYVJeNjh@b@@","coordinates":"!B@[|w?C^}mwtw?C]}MpK~_{]}Mwtw@oy?"},"jcampURL":"./jcamp/166074.jdx","meta":{"mw":178.23416,"mf":"C10H14N2O","em":178.110613,"unsaturation":5,"rn":"159724-40-0","mfcd":"MFCD03197165","mpLow":"118","mpHigh":"119"}},{"smiles":"C1(=NC=CS1)(C=2(C=C(CO)C=CC=2))","solvent":"CDCl3","nucleus":"1H","names":["[3-(1,3-thiazol-2-yl)phenyl]methanol","[3-(1,3-Thiazol-2-yl)-phenyl]-methanol"],"ocl":{"idCode":"dk^H`LL@cIEEidh\\jUid@J`@@","coordinates":"!BSuJTaHy@]{v}bK_|@W~w_[^}@[|w?K^}"},"jcampURL":"./jcamp/166080.jdx","meta":{"mw":191.25346,"mf":"C10H9NOS","em":191.040484,"unsaturation":null,"rn":"184847-97-0","mfcd":"MFCD09025828"}},{"smiles":"C1(=NC=CS1)(C=2(C=C(CNC)C=CC=2))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-3-(1,3-thiazol-2-yl)benzylamine","N-Methyl-3-(1,3-thiazol-2-yl)-benzylamin"],"ocl":{"idCode":"dg}@`LL@cIEEidhUeRmL`AU@@@","coordinates":"!BSuJTaHy@m{u}bK_|@W~w_[]}?k|w?K]}M?p"},"jcampURL":"./jcamp/166086.jdx","meta":{"mw":204.29628,"mf":"C11H12N2S","em":204.072118,"unsaturation":null,"rn":"892501-89-2","mfcd":"MFCD09025830"}},{"smiles":"C2(=CC(=CC(N1(CCCC1))=C2)C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["3-pyrrolidin-1-ylbenzoic","acid","3-pyrrolidin-1-ylbenzoic acid","3-(1-Pyrrolidinyl)-benzoesäure"],"ocl":{"idCode":"dg~D@AADfyV{^d{Z@Hjb@@","coordinates":"!Bog|w@pb}RKr~_?B}BKuH?Ky?KhCPc\\CFu@P"},"jcampURL":"./jcamp/166092.jdx","meta":{"mw":191.22922,"mf":"C11H13NO2","em":191.094629,"unsaturation":6,"rn":"72548-79-9","mfcd":"MFCD03426724","mpLow":"215","mpHigh":"217"}},{"smiles":"C1(CCC(OC1)CN)","solvent":"CDCl3","nucleus":"1H","names":["tetrahydropyran-2-ylmethylamine","tetrahydropyran-2-ylmethylamine hydrochloride","Tetrahydropyran-2-ylmethylamin Hydrochlorid"],"ocl":{"idCode":"daFH@NAJYVfjjh@@","coordinates":"!BmpJH@ox@mww~@Hc|MpH"},"jcampURL":"./jcamp/166098.jdx","meta":{"mw":115.17522,"mf":"C6H13NO","em":115.099714,"unsaturation":1,"rn":"683233-12-7","mfcd":"MFCD06738971","mpLow":"142","mpHigh":"145"}},{"smiles":"C=2(C=C(CN1(C=NC=C1))C=CC=2CNC).C(O)(C(O)=O)=O","solvent":"DMSO","nucleus":"1H","names":["4-(1H-imidazol-1-ylmethyl)-N-methylbenzylamine","1.5","oxalate","0.5","hydrate","4-(1H-imidazol-1-ylmethyl)-N-methylbenzylamine 1.5 oxalate 0.5 hydrate","4-(1H-Imidazol-1-ylmethyl)-N-methylbenzylamin Sesquioxalat Hemihydrat"],"ocl":{"idCode":"fjupP@FRrAAJYEM@XdlhdleIPXmLtt@ET@@@","coordinates":"!B?h@w@h`B?`AH_\\kjwzXBbCE@JtRw@c_}MxK~_{]}mww~_s]}MpJw_P"},"jcampURL":"./jcamp/166104.jdx","meta":{"mw":291.30598,"mf":"C14H17N3O4","em":291.121907,"unsaturation":8,"rn":"910036-84-9","mfcd":"MFCD09064952","mpLow":"162","mpHigh":"165"}},{"smiles":"N1(C=NC=N1)(CC=2(C=CC=CC=2C(=O)O))","solvent":"DMSO","nucleus":"1H","names":["2-(1H-1,2,4-triazol-1-ylmethyl)benzoic","acid","2-(1H-1,2,4-triazol-1-ylmethyl)benzoic acid","2-(1H-1,2,4-Triazol-1-ylmethyl)-benzoesäure"],"ocl":{"idCode":"foAp`@EZ\\AFQSQQIFIBeYsPDERd@@","coordinates":"!BMwtw@oz?RGtw__y?R@K~o{]}RKw`F`F?kF_`yP"},"jcampURL":"./jcamp/166110.jdx","meta":{"mw":203.20046,"mf":"C10H9N3O2","em":203.069477,"unsaturation":8,"rn":"876718-01-3","mfcd":"MFCD07186455","mpLow":"206","mpHigh":"207"}},{"smiles":"N1(C=NC=N1)(CC=2(C=CC=CC=2CO))","solvent":"CDCl3","nucleus":"1H","names":["[2-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methanol","[2-(1H-1,2,4-Triazol-1-ylmethyl)-phenyl]-methanol"],"ocl":{"idCode":"dgH@IVprIQQIFI\\IwPDERd@@","coordinates":"!BRGw~ota}Mww~_t`B?k~w_Tb}xAhAozqgxNT"},"jcampURL":"./jcamp/166116.jdx","meta":{"mw":189.21734,"mf":"C10H11N3O","em":189.090212,"unsaturation":7,"rn":"884507-25-9","mfcd":"MFCD09025844","mpLow":"98","mpHigh":"100"}},{"smiles":"N2(CC=1(C=CC=CC=1N))(C=NC=N2)","solvent":"CDCl3","nucleus":"1H","names":["2-(1H-1,2,4-triazol-1-ylmethyl)aniline","2-(1H-1,2,4-Triazol-1-ylmethyl)anilin"],"ocl":{"idCode":"dk\\`@@biRf_f_Jtyj``D@@","coordinates":"!BLXC@fS@rmpHBbC_}uxK~_?z@MwwW__z?"},"jcampURL":"./jcamp/166122.jdx","meta":{"mw":174.2064,"mf":"C9H10N4","em":174.090546,"unsaturation":7,"rn":"127988-21-0","mfcd":"MFCD09025845","mpLow":"56","mpHigh":"57"}},{"smiles":"N2(CC=1(C=CC=CC=1C#N))(C=NC=N2)","solvent":"CDCl3","nucleus":"1H","names":["2-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile","2-(1H-1,2,4-Triazol-1-ylmethyl)-benzonitril"],"ocl":{"idCode":"dg|`@@e[rIQQIFI\\IwpDERd@@","coordinates":"!B@W?~o|a}Mww~_tc|?g?W_Ta}Sk?PLlBYUKl"},"jcampURL":"./jcamp/166128.jdx","meta":{"mw":184.20152,"mf":"C10H8N4","em":184.074896,"unsaturation":9,"rn":"876316-41-5","mfcd":"MFCD09025846","mpLow":"76"}},{"smiles":"N1(C=CC(C(O)=O)=N1)(C)","solvent":"DMSO","nucleus":"1H","names":["1-methyl-1H-pyrazole-3-carboxylic","acid","1-methyl-1H-pyrazole-3-carboxylic acid","1-Methyl-1H-pyrazol-3-carbonsäure"],"ocl":{"idCode":"dieD@BXDR[eVyiih@@","coordinates":"!B[X}?dVpWEQ?@@YaSFa?~op"},"jcampURL":"./jcamp/166134.jdx","meta":{"mw":126.11464,"mf":"C5H6N2O2","em":126.042928,"unsaturation":4,"rn":"25016-20-0","mfcd":"MFCD00464254","mpLow":"150","mpHigh":"152"}},{"smiles":"N1(C=CC(C(Cl)=O)=N1)(C)","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-1H-pyrazole-3-carbonyl","chloride","1-methyl-1H-pyrazole-3-carbonyl chloride","1-Methyl-1H-pyrazol-3-carbonylchlorid"],"ocl":{"idCode":"dieH`BY@bDfyUnfZZ@@","coordinates":"!B@JxRlFpWEQ?@@YaSFa?~op"},"jcampURL":"./jcamp/166140.jdx","meta":{"mw":144.5607,"mf":"C5H5N2OCl","em":144.00904,"unsaturation":4,"rn":"84547-60-4","mfcd":"MFCD03419367"}},{"smiles":"O1(C(CO)=CC=C1(C(F)(F)F))","solvent":"CDCl3","nucleus":"1H","names":["[5-(trifluoromethyl)-2-furyl]methanol"],"ocl":{"idCode":"dmtDpJTIAICICHiCDenFjfjP@","coordinates":"!B^rnfwqx@Gqigd~U`Yzq??a}e^uP"},"jcampURL":"./jcamp/166146.jdx","meta":{"mw":166.0977,"mf":"C6H5O2F3","em":166.024164,"unsaturation":3}},{"smiles":"C=1(C=CC(=NC=1)OC2(=CC(=CC=C2)C=O))","solvent":"CDCl3","nucleus":"1H","names":["3-(pyrid-2-yloxy)benzaldehyde","3-(Pyrid-2-yloxy)-benzaldehyd"],"ocl":{"idCode":"foA``@E@xdlk_JlEYs@DP@@@@","coordinates":"!BJOqHw\\c|oc}HOX`}rOr~wta}R@K~_|a}RKw~_p"},"jcampURL":"./jcamp/166152.jdx","meta":{"mw":199.20846,"mf":"C12H9NO2","em":199.063329,"unsaturation":9,"rn":"137386-78-8","mfcd":"MFCD03840110","mpLow":"115","mpHigh":"116"}},{"smiles":"C=1(C=C(C=CC=1)CN)(OCCN2(CCOCC2))","solvent":"CDCl3","nucleus":"1H","names":["[3-(2-morpholinoethoxy)phenyl]methylamine","[3-(2-Morpholinoethoxy)-phenyl]-methylamin"],"ocl":{"idCode":"fhiP`@JA@KIDeddhdhRTlzjjh@J`@@","coordinates":"!B@X@w_S\\BmpJw?S\\BMwtw@c]}MpK~os]}Mww~_s\\BMwt"},"jcampURL":"./jcamp/166158.jdx","meta":{"mw":236.3138,"mf":"C13H20N2O2","em":236.152478,"unsaturation":5,"rn":"857284-08-3","mfcd":"MFCD07772847"}},{"smiles":"C=1(C=C(C(OC)=O)C=CC=1)(OCCN2(CCOCC2))","solvent":"CDCl3","nucleus":"1H","names":["methyl","3-(2-morpholin-4-ylethoxy)benzoate","methyl 3-(2-morpholin-4-ylethoxy)benzoate","3-(2-Morpholin-4-ylethoxy)-benzoesäuremethylester"],"ocl":{"idCode":"fle`P@K@QIJSKZwkJbUEKT@QUUQ@@@","coordinates":"!B?k|w_Ta}MpIH@oy?RGvH_T`B?k}H_T`BRGvH?Oz?RGvH_Wz?"},"jcampURL":"./jcamp/166164.jdx","ranges":[{"from":2.5300000000000002,"to":2.63,"integration":4,"signals":[{"delta":2.58,"nbAtoms":4,"multiplicity":"m","atoms":[30,31,32,33],"diaIDs":["fbu`R@JHeEHIgHhdedeDeMCQc`uUUPACTPaPA~dD@bUP","fbu`R@DLeEHIgHhhdbeDeMBsc`uUUPACTPaPA~dD@bUP"]}]},{"from":2.745775,"to":2.874225,"integration":2,"signals":[{"delta":2.81,"nbAtoms":2,"multiplicity":"t","atoms":[28,29],"diaIDs":["fbu`R@DLeEHIgHhhdbeDeMBsc`uUUPACTPaPA~dD@bUP","fbu`R@JHeEHIgHhdedeDeMCQc`uUUPACTPaPA~dD@bUP"],"js":[{"coupling":5.69,"multiplicity":"t"}]}]},{"from":3.68,"to":3.78,"integration":4,"signals":[{"delta":3.73,"nbAtoms":4,"multiplicity":"m","atoms":[34,35,36,37],"diaIDs":["fbu`R@DLeEHIgHhhdbeDeMBsc`uUUPACTPaPA~dD@bUP","fbu`R@GHHkHIeIVyV}YVVdyjX@bjjb@A~dD@bUP"]}]},{"from":3.85,"to":3.9499999999999997,"integration":3,"signals":[{"delta":3.9,"nbAtoms":3,"multiplicity":"s","atoms":[19,20,21],"diaIDs":["fbu`R@MDM[HIeIfUuYm]`dy``bijjb@A~dD@bUP","fbu`R@GLUkHIeIeY^]yVgDy`BJZjjb@A~dD@bUP","fbu`R@G\\EkHIgHhheDUdeDdrR\\pPLUUUQ@@RB@QJh"]}]},{"from":4.085775,"to":4.214225000000001,"integration":2,"signals":[{"delta":4.15,"nbAtoms":2,"multiplicity":"t","atoms":[26,27],"diaIDs":["fbu`R@DLUEHIgHhhddmLeMBIS`uUUPACTPaPA~dD@bUP","fbu`R@DLeEHIgHhhdbeDeMBsc`uUUPACTPaPA~dD@bUP"],"js":[{"coupling":5.69,"multiplicity":"t"}]}]},{"from":7.0353875,"to":7.1646125,"integration":1,"signals":[{"delta":7.1,"nbAtoms":1,"multiplicity":"ddd","atoms":[],"diaIDs":[],"js":[{"coupling":8.21,"multiplicity":"d"},{"coupling":2.53,"multiplicity":"d"},{"coupling":0.95,"multiplicity":"d"}]}]},{"from":7.25985,"to":7.40015,"integration":1,"signals":[{"delta":7.33,"nbAtoms":1,"multiplicity":"t","atoms":[24],"diaIDs":["fbu`R@JHCEHIgHhdhhddimKku`uTEATSQPaPA~dD@bUP"],"js":[{"coupling":8.06,"multiplicity":"t"}]}]},{"from":7.5048625,"to":7.68,"integration":2,"signals":[{"delta":7.56,"nbAtoms":1,"multiplicity":"dd","atoms":[22],"diaIDs":["fbu`R@GDUkHIgHhhhdibmDerR\\pQDMUUQ@@RB@QJh"],"js":[{"coupling":2.53,"multiplicity":"d"},{"coupling":1.58,"multiplicity":"d"}]},{"delta":7.63,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]}],"meta":{"mw":265.30786,"mf":"C14H19NO4","em":265.131409,"unsaturation":6,"rn":"249937-00-6","mfcd":"MFCD08060518"}},{"smiles":"C=3(C=C(C2(=C(SC(C1(=CC=CC=C1))=N2)C(O)=O))C=CC=3)","solvent":"DMSO","nucleus":"1H","names":["2,4-diphenyl-1,3-thiazole-5-carboxylic","acid","2,4-diphenyl-1,3-thiazole-5-carboxylic acid","2,4-Diphenyl-1,3-thiazol-5-carbonsäure"],"ocl":{"idCode":"fbm`b@LJt@HrQQSQJIJGKXiXJ\\tsAL@@D@@@","coordinates":"!BVJqgWAWPXHTzdB~Uqj?DUCOxjY}{}FBEXHUr|G?qQMQS^EMx_wD"},"jcampURL":"./jcamp/166170.jdx","meta":{"mw":281.33434,"mf":"C16H11NO2S","em":281.051049,"unsaturation":null,"rn":"502935-47-9","mfcd":"MFCD07348756","mpLow":"212","mpHigh":"216"}},{"smiles":"O2(C(=CC=C2(OC1(=CN=CC=C1)))CO)","solvent":"CDCl3","nucleus":"1H","names":["[5-(pyrid-3-yloxy)-2-furyl]methanol"],"ocl":{"idCode":"dg~L@MCArQQQESIEQwTmP@P@@","coordinates":"!BZLpWsLCey\\CjpM?e^APGEEd@HAUxEGbTpNT"},"jcampURL":"./jcamp/166176.jdx","meta":{"mw":191.18546,"mf":"C10H9NO3","em":191.058244,"unsaturation":7}},{"smiles":"O2(C(=CC=C2(OC1(=CN=CC=C1)))CNC)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-{[5-(pyridin-3-yloxy)-2-furyl]methyl}amine","N-Methyl-N-{[5-(pyridin-3-yloxy)-2-furyl]-methyl}-amin"],"ocl":{"idCode":"foAP`@AFAcIEEDUDebTlziZ``H@@","coordinates":"!BZLpWsLCey\\CjpM?e^APGEEd@HAW_yW`T^IS@yP"},"jcampURL":"./jcamp/166182.jdx","meta":{"mw":204.22828,"mf":"C11H12N2O2","em":204.089878,"unsaturation":7,"rn":"859850-77-4","mfcd":"MFCD07772853"}},{"smiles":"C2(=C(N1(CCOCC1))N=CC=C2(CN))","solvent":"CDCl3","nucleus":"1H","names":["(2-morpholinopyrid-4-yl)methylamine","(2-Morpholinopyrid-4-yl)-methylamin"],"ocl":{"idCode":"dgH@JzpRe]eWJevjh@J`@@","coordinates":"!B@X@w_S^BmpHw?S\\BMww~`K\\BMpK~@Oz@MpH"},"jcampURL":"./jcamp/166188.jdx","meta":{"mw":193.2491,"mf":"C10H15N3O","em":193.121512,"unsaturation":5,"rn":"864068-88-2","mfcd":"MFCD08060472"}},{"smiles":"N2(C1(=C(C=CC=N1)CNC))(CCCC2)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-[(2-pyrrolidin-1-ylpyridin-3-yl)methyl]amine"],"ocl":{"idCode":"dg@@@p|dTRbfVMBnaAQUQ@@","coordinates":"!B}zIhWE\\chTAaPFE?[xjhwO^bWpWsQvE@uwp"},"jcampURL":"./jcamp/166194.jdx","meta":{"mw":191.27698,"mf":"C11H17N3","em":191.142247,"unsaturation":5}},{"smiles":"C=1(C=C(C=NC=1N2(CCN(CC2)C(OC(C)(C)C)=O))I)","solvent":"CDCl3","nucleus":"1H","names":["tert-butyl","4-(5-iodopyrid-2-yl)piperazine-1-carboxylate","tert-butyl 4-(5-iodopyrid-2-yl)piperazine-1-carboxylate","4-(5-Iodpyrid-2-yl)-piperazin-1-carbonsäure-tert.-butylester"],"ocl":{"idCode":"fbupb@B\\L{pJqIe]e]mjcMF`@jjfjb@@","coordinates":"!BrGw~_tbBRGwH_T`BRGuH?O{_rKuHoWz?rKu~ot`BRKwH@oz?~f@"},"jcampURL":"./jcamp/166200.jdx","meta":{"mw":389.2318,"mf":"C14H20N3O2I","em":389.060025,"unsaturation":6,"rn":"497915-42-1","mfcd":"MFCD07781193","mpLow":"102","mpHigh":"105"}},{"smiles":"N1(C(=CC2(=C1C=CO2))C(=O)O)(C)","solvent":"DMSO","nucleus":"1H","names":["4-methyl-4H-furo[3,2-b]pyrrole-5-carboxylic","acid"],"ocl":{"idCode":"dcnL@BAER[fWVE]Zfje`@","coordinates":"!BibB{uA@ZfILZxIbl?k}@_`C~FBpZX@"},"jcampURL":"./jcamp/166206.jdx","meta":{"mw":165.14758,"mf":"C8H7NO3","em":165.042594,"unsaturation":6}},{"smiles":"C2(CCCN(CC1(=CC=CC(=C1)N))C2)","solvent":"CDCl3","nucleus":"1H","names":["3-(piperidin-1-ylmethyl)aniline","3-(Piperidin-1-ylmethyl)-anilin"],"ocl":{"idCode":"dg}@@@MJeWmZnvzjh@b@@","coordinates":"!BR@K~Os\\BJGuHoS^}?c?W@oz?MstwoS\\B?g|"},"jcampURL":"./jcamp/166212.jdx","meta":{"mw":190.28892,"mf":"C12H18N2","em":190.146998,"unsaturation":5,"rn":"93138-55-7","mfcd":"MFCD04114502","mpLow":"106","mpHigh":"109"}},{"smiles":"C=2(C=C(CN1(CCCCC1))C=CC=2N)","solvent":"CDCl3","nucleus":"1H","names":["4-(piperidin-1-ylmethyl)aniline"],"ocl":{"idCode":"dg}@@@mJeWm^ntzjh@J@@","coordinates":"!B?k}H?C\\BRGvH_S]}R@K~_s\\Bmwtw_S\\BMwt"},"jcampURL":"./jcamp/166218.jdx","meta":{"mw":190.28892,"mf":"C12H18N2","em":190.146998,"unsaturation":5}},{"smiles":"C=1(C=C(C=CC=1C=O)CN2(CCN(CC2)C))","solvent":"CDCl3","nucleus":"1H","names":["4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde","4-[(4-Methylpiperazin-1-yl)-methyl]-benzaldehyd"],"ocl":{"idCode":"f`qQ@@IN@dlkkJ{NV\\p@UUTP@@","coordinates":"!BbGup_Hc}?`Cp?Dc|?hBpPl`cHW}ppjcCrDLpPdaC"},"jcampURL":"./jcamp/166224.jdx","meta":{"mw":218.29892,"mf":"C13H18N2O","em":218.141913,"unsaturation":6,"rn":"439691-80-2","mfcd":"MFCD07772865"}},{"smiles":"C1(=C(C=CC(=C1)CN2(CCN(CC2)C))C(=O)O).Cl.Cl","solvent":"DMSO","nucleus":"1H","names":["4-[(4-methylpiperazin-1-yl)methyl]benzoic","acid","dihydrochloride","0.5","hydrate","4-[(4-methylpiperazin-1-yl)methyl]benzoic acid dihydrochloride 0.5 hydrate","4-[(4-Methylpiperazin-1-yl)-methyl]-benzoesäure Dihydrochlorid Hemihydrat"],"ocl":{"idCode":"fliPa@CQPPDQBHPMnUue^R`qZ@Bjjb@@","coordinates":"!BB]E~w_z@upIH@da}?hAH@d`B?`CH@da}?c?H?Lb}RGuH@da}"},"jcampURL":"./jcamp/166230.jdx","meta":{"mw":307.2198,"mf":"C13H20N2O2Cl2","em":306.090182,"unsaturation":4,"rn":"1227745-29-0","mfcd":"MFCD08690259","mpLow":"305","mpHigh":"307"}},{"smiles":"S2(C(C(=O)O)=C1(C(OCCO1)=C2))","solvent":"DMSO","nucleus":"1H","names":["2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic","acid","2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylic acid","2,3-Dihydrothieno[3,4-b][1,4]dioxin-5-carbonsäure"],"ocl":{"idCode":"dclB`FxY@HrQQIQHyR{SLuU@@","coordinates":"!BYrshKIj`]?wehOtH?g}w?GpH?O@C|@"},"jcampURL":"./jcamp/166236.jdx","meta":{"mw":186.18664,"mf":"C7H6O4S","em":185.99868,"unsaturation":null,"rn":"260063-21-6","mfcd":"MFCD07801102","mpLow":"205","mpHigh":"206"}},{"smiles":"S1(C(=C(C(OCC)=O)C(=N1)C)N)","solvent":"DMSO","nucleus":"1H","names":["ethyl","5-amino-3-methylisothiazole-4-carboxylate","ethyl 5-amino-3-methylisothiazole-4-carboxylate","5-Amino-3-methylisothiazol-4-carbonsäureethylester"],"ocl":{"idCode":"dcMD`HHY@HReg{\\jfZZh@@","coordinates":"!BzBsgKNV`G~WjhBpXTqcRTG|qTqa?LP"},"jcampURL":"./jcamp/166242.jdx","meta":{"mw":186.2344,"mf":"C7H10N2O2S","em":186.046298,"unsaturation":null,"rn":"34859-65-9","mfcd":"MFCD00097916","mpLow":"111","mpHigh":"114"}},{"smiles":"O1(C(=NC(=C1)C)N)","solvent":"CDCl3","nucleus":"1H","names":["4-methyl-1,3-oxazol-2-amine","4-Methyl-1,3-oxazol-2-amin"],"ocl":{"idCode":"gOu@LQdbbNmLt@@","coordinates":"!BuxsHcFh@oqTU@HsH"},"jcampURL":"./jcamp/166248.jdx","meta":{"mw":98.10464,"mf":"C4H6N2O","em":98.048013,"unsaturation":3,"rn":"35629-70-0","mfcd":"MFCD00126682"}},{"smiles":"N1(C(=NC(=C1)I)C)","solvent":"DMSO","nucleus":"1H","names":["4-iodo-2-methyl-1H-imidazole","4-Iod-2-methyl-1H-imidazol"],"ocl":{"idCode":"gOtHEQVILj[Ru@@","coordinates":"!BKF\\@?nT_za|XdvAe"},"jcampURL":"./jcamp/166254.jdx","meta":{"mw":207.9977,"mf":"C4H5N2I","em":207.949746,"unsaturation":3,"rn":"73746-45-9","mfcd":"MFCD02684335","mpLow":"138","mpHigh":"144"}},{"smiles":"C=2(C=CC(C1(=C(C=CC=C1)C(=O)O))=CC=2C=O)","solvent":"DMSO","nucleus":"1H","names":["3'-formyl[1,1'-biphenyl]-2-carboxylic","acid"],"ocl":{"idCode":"fhiA`@@HCdTtTRbrtHmV\\tD@@D`@@","coordinates":"!B}}wWOLF?rDOww_CBp[?A_}x@RLMww_@b|LKHpux@|LH"},"jcampURL":"./jcamp/166260.jdx","meta":{"mw":226.2304,"mf":"C14H10O3","em":226.062995,"unsaturation":10}},{"smiles":"C=1(C=C(N=NC=1Br)N)","solvent":"DMSO","nucleus":"1H","names":["6-bromo-3-pyridazinamine","6-Brom-3-pyridazinamin"],"ocl":{"idCode":"daG@`DK`qDfUzZ@B@@","coordinates":"!BMpKW__x@MpKW@ox@MpH"},"jcampURL":"./jcamp/166266.jdx","meta":{"mw":174.00076,"mf":"C4H4N3Br","em":172.958858,"unsaturation":4,"rn":"88497-27-2","mfcd":"MFCD01646092","mpLow":"194"}},{"smiles":"C=2(C=C(C=NC=2(N1(CCCCC1)))C=O)","solvent":"CDCl3","nucleus":"1H","names":["6-piperidin-1-ylnicotinaldehyde","6-Piperidin-1-ylnicotinaldehyd"],"ocl":{"idCode":"dg}H@JDDee]eVx{X@Jjb@@","coordinates":"!BR@IH?_y?R@JH_Ta}R@JHoTc|_k}HoXb}ok|"},"jcampURL":"./jcamp/166272.jdx","meta":{"mw":190.24516,"mf":"C11H14N2O","em":190.110613,"unsaturation":6,"rn":"241816-11-5","mfcd":"MFCD04117814","mpLow":"42","mpHigh":"44"}},{"smiles":"O2(C(=CC=1(N(C(=CC=12)C(=O)OC)C))C=O)","solvent":"CDCl3","nucleus":"1H","names":["methyl","2-formyl-4-methyl-4H-furo[3,2-b]pyrrole-5-carboxylate","methyl 2-formyl-4-methyl-4H-furo[3,2-b]pyrrole-5-carboxylate","2-Formyl-4-methyl-4H-furo[3,2-b]pyrrol-5-carbonsäuremethylester"],"ocl":{"idCode":"foA`P@J@QirSK\\n{rVcMTuTrp@@","coordinates":"!BVU}DJ~~exIjgsNWoYyM~`G?~_?zgdvT_{vV{u@"},"jcampURL":"./jcamp/166278.jdx","meta":{"mw":207.18446,"mf":"C10H9NO4","em":207.053159,"unsaturation":7,"rn":"164667-56-5","mfcd":"MFCD08060547","mpLow":"162","mpHigh":"163"}},{"smiles":"C=1(N=CC(=NC=1C)Cl)","solvent":"DMSO","nucleus":"1H","names":["2-chloro-6-methylpyrazine","2-Chlor-6-methylpyrazin"],"ocl":{"idCode":"daE@`DhHaIeZf`@`@@","coordinates":"!BR@IH_Wx@b@IH`oz@RGt"},"jcampURL":"./jcamp/166284.jdx","meta":{"mw":128.5617,"mf":"C5H5N2Cl","em":128.014125,"unsaturation":4,"rn":"38557-71-0","mfcd":"MFCD00055032","mpLow":"48","mpHigh":"52"}},{"smiles":"C=1(C(=NC(Cl)=C(C=1)F)Cl)(C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["2,6-dichloro-5-fluoronicotinic","acid","2,6-dichloro-5-fluoronicotinic acid","2,6-Dichlor-5-fluornicotinsäure","2,6-Dichlor-5-fluorpyridin-3-carbonsäure"],"ocl":{"idCode":"dcNDpDWPbJdNbLbbTTjcC@QDp@@","coordinates":"!B}?qw?_x@}?sp?G_|}?w~@O_|?`Aw?P"},"jcampURL":"./jcamp/166290.jdx","meta":{"mw":209.99088,"mf":"C6H2NO2Cl2F","em":208.944661,"unsaturation":5,"rn":"82671-06-5","mfcd":"MFCD00799517","mpLow":"154","mpHigh":"155"}},{"smiles":"S1(C(=CC=C1C(=O)O)N2(CCOCC2))","solvent":"DMSO","nucleus":"1H","names":["5-morpholinothiophene-2-carboxylic","acid"],"ocl":{"idCode":"dg~L`Le[@HrQQQSSHdqwTsSUT@@","coordinates":"!BZLpWsBCey\\A_y^k@Ig?xeEe?~yR`yR@U^IP"},"jcampURL":"./jcamp/166296.jdx","meta":{"mw":213.25634,"mf":"C9H11NO3S","em":213.045964,"unsaturation":null}},{"smiles":"C=2(B(O)O)(C=1(C(=CC=CC=1)C=CC=2))","solvent":"DMSO","nucleus":"1H","names":["1-naphthylboronic","acid"],"ocl":{"idCode":"dk\\D`@RJCHihheDQgSj@@@@@@","coordinates":"!BbOwH@ox?JGvwO_x?r@JA_{]}rOuH?T`B"},"jcampURL":"./jcamp/166302.jdx","meta":{"mw":171.99046,"mf":"C10H9O2B","em":172.06956,"unsaturation":null}},{"smiles":"C1(B(O)O)(=C(C=C(C=C1)OC)OC)","solvent":"DMSO","nucleus":"1H","names":["2,4-dimethoxyphenylboronic","acid"],"ocl":{"idCode":"dklB`@e]Z`rQSQIQWahBBj@@","coordinates":"!BrOqw?Ox@BOtH?M_|ROqH?_x@]?vH?Pc|"},"jcampURL":"./jcamp/166309.jdx","ranges":[{"from":6.390000000000001,"to":6.49,"integration":2,"signals":[{"delta":6.44,"nbAtoms":2,"multiplicity":"m","atoms":[16,18],"diaIDs":["dg\\BPHscBYR`rISQQIESmTDDT@C}HPDRj@","dg\\BPDWSBYz`rIJJIJJcMPDET@C}HPDRj@"]}]},{"from":7.4,"to":7.6108625,"integration":2,"signals":[{"delta":7.45,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]},{"delta":7.55,"nbAtoms":1,"multiplicity":"d","atoms":[17],"diaIDs":["dg\\BPBWSBYf`RYeWYXXHHjh@GzP`HeT"],"js":[{"coupling":8.69,"multiplicity":"d"}]}]}],"meta":{"mw":181.98234,"mf":"C8H11O4B","em":182.07504,"unsaturation":null}},{"smiles":"C=2(C=C(CC1(=CC=C(C=C1)N))C=CN=2)","solvent":"CDCl3","nucleus":"1H","names":["4-(4-pyridylmethyl)aniline","4-(4-Pyridylmethyl)-anilin"],"ocl":{"idCode":"dg}@@@mJUue\\jtp@h@H@@","coordinates":"!BMww~`C\\BupI~@C\\BM{w~O}_|M{twoS\\BM{t"},"jcampURL":"./jcamp/166315.jdx","meta":{"mw":184.24128,"mf":"C12H12N2","em":184.100048,"unsaturation":8,"rn":"27692-74-6","mfcd":"MFCD00053060","mpLow":"156","mpHigh":"160"}},{"smiles":"C1(C(=C(Br)C=NN1C2(=CC=CC=C2))Br)(=O)","solvent":"DMSO","nucleus":"1H","names":["4,5-dibromo-2-phenyl-2,3-dihydropyridazin-3-one","4,5-Dibrom-2-phenyl-2,3-dihydropyridazin-3-on"],"ocl":{"idCode":"foAQA@JBHCDYbYEEEMKDepUgTmU@@`@@","coordinates":"!BRKu~Ota|M?uHoPG@RKuH?Ky?uwvH_Wz?_k~H_P"},"jcampURL":"./jcamp/166321.jdx","ranges":[{"from":7.3100000000000005,"to":7.41,"integration":5,"signals":[{"delta":7.36,"nbAtoms":5,"multiplicity":"m","atoms":[16,17,18,19,20],"diaIDs":["f`qQC@B\\tBY]b^qDfYYv}YHuhHJEja@A~dD@bUP","f`qQC@FBtBY]b^qDfUnv]ipuh@beja@A~dD@bUP","f`qQC@NBtBY]b^qDfUvV]hpuh@Jeja@A~dD@bUP"]}]},{"from":8.239999999999998,"to":8.34,"integration":1,"signals":[{"delta":8.29,"nbAtoms":1,"multiplicity":"s","atoms":[15],"diaIDs":["f`qQC@DDTBYibRqLbbTTrTJSNN}MST`A@@Ot``DRj@"]}]}],"meta":{"mw":329.97864,"mf":"C10H6N2OBr2","em":327.884685,"unsaturation":8,"rn":"14305-08-9","mfcd":"MFCD00052907","mpLow":"143","mpHigh":"144"}},{"smiles":"C2(OC1(=C(C(=CC=C1)C=O)OC2))","solvent":"CDCl3","nucleus":"1H","names":["2,3-dihydro-1,4-benzodioxine-5-carbaldehyde","2,3-Dihydro-1,4-benzodioxin-5-carboxaldehyd"],"ocl":{"idCode":"dclL@@jTefUoegVBBbH@@","coordinates":"!BbGw~ota}MwvH@oy?_g?H_Xa}Mww~_p"},"jcampURL":"./jcamp/166327.jdx","meta":{"mw":164.15952,"mf":"C9H8O3","em":164.047345,"unsaturation":6,"rn":"29668-43-7","mfcd":"MFCD00239451","mpLow":"62","mpHigh":"63"}},{"smiles":"O1(C=C(C=C1)C(Cl)=O)","solvent":"CDCl3","nucleus":"1H","names":["3-furoyl","chloride"],"ocl":{"idCode":"daDD`DXHaInUnfZX@@","coordinates":"!B`D{RtBqgyQ|@?abSza|"},"jcampURL":"./jcamp/166333.jdx","meta":{"mw":130.52982,"mf":"C5H3O2Cl","em":129.982157,"unsaturation":4}},{"smiles":"B(C=1(C=CN=CC=1))(O)O","solvent":"DMSO","nucleus":"1H","names":["pyridin-4-ylboronic","acid","pyridin-4-ylboronic acid","Pyridin-4-ylboronsäure"],"ocl":{"idCode":"difD`AAHhDfyWaj@@@@","coordinates":"!Bm?vw?Oy?bGvw__y??g~w?P"},"jcampURL":"./jcamp/166339.jdx","ranges":[{"from":7.6034875,"to":7.7165125,"integration":2,"signals":[{"delta":7.66,"nbAtoms":2,"multiplicity":"d","atoms":[11,12],"diaIDs":["deVDPFFPfZhDfYV[hBB`@_iB@bUP"],"js":[{"coupling":5.21,"multiplicity":"d"}]}]},{"from":8.42,"to":8.6165125,"integration":4,"signals":[{"delta":8.47,"nbAtoms":2,"multiplicity":"s","atoms":[9,10],"diaIDs":["deVDPIc@fThDenUFZh@@@_iB@bUP"]},{"delta":8.56,"nbAtoms":2,"multiplicity":"d","atoms":[13,14],"diaIDs":["deVDPDFPf^hDfU^ih@J`@_iB@bUP"],"js":[{"coupling":5.21,"multiplicity":"d"}]}]}],"meta":{"mw":122.91864,"mf":"C5H6NO2B","em":123.049159,"unsaturation":null,"rn":"1692-15-5","mfcd":"MFCD01074545","mpLow":"300"}},{"smiles":"N=1(C(C(O)=O)=CC=2(C(C=1)=CC=CC=2))","solvent":"DMSO","nucleus":"1H","names":["isoquinoline-3-carboxylic","acid","hydrate"],"ocl":{"idCode":"dk^D@BADfyUUx]Mh@@@@@","coordinates":"!B_h@w_H`BROw~PDbBb@I~`O{@rDJH?Gx@"},"jcampURL":"./jcamp/166345.jdx","meta":{"mw":173.17058,"mf":"C10H7NO2","em":173.047679,"unsaturation":8}},{"smiles":"C=1(C=2(SN=NC=2(C=C(C=1)C(Cl)=O)))","solvent":"CDCl3","nucleus":"1H","names":["1,2,3-benzothiadiazole-5-carbonyl","chloride","1,2,3-benzothiadiazole-5-carbonyl chloride","1,2,3-Benzothiadiazol-5-carbonylchlorid"],"ocl":{"idCode":"dcmHPAU@bMBDfyVwiWY`BFH@@","coordinates":"!BR@K~`Da}R@K~_ta}bGw`Foy?KJ]`YP"},"jcampURL":"./jcamp/166351.jdx","meta":{"mw":198.63282,"mf":"C7H3N2OClS","em":197.96546,"unsaturation":null,"rn":"321309-32-4","mfcd":"MFCD01764004","mpLow":"93","mpHigh":"96"}},{"smiles":"S1(C(Br)=NC=C1)","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-1,3-thiazole"],"ocl":{"idCode":"gFxDLLQABSJ[SR@@","coordinates":"!BXAhXd~i`FJp@?`"},"jcampURL":"./jcamp/166357.jdx","meta":{"mw":164.02588,"mf":"C3H2NBrS","em":162.90913,"unsaturation":null}},{"smiles":"N1(N=C(C)C=C1(C(=O)Cl))(C)","solvent":"CDCl3","nucleus":"1H","names":["1,3-dimethyl-1H-pyrazole-5-carbonyl","chloride"],"ocl":{"idCode":"deUH`BY@bLbfbbKCMMT`@","coordinates":"!BABnYwv@ZFIOjXAbl?g|@?bpX"},"jcampURL":"./jcamp/166363.jdx","ranges":[{"from":2.22,"to":2.32,"integration":3,"signals":[{"delta":2.27,"nbAtoms":3,"multiplicity":"s","atoms":[14,15,16],"diaIDs":["dmuHPDqPfYbDeeejzjYi`A~dHBIU@"]}]},{"from":3.99,"to":4.09,"integration":3,"signals":[{"delta":4.04,"nbAtoms":3,"multiplicity":"s","atoms":[11,12,13],"diaIDs":["dmuHPLiPfYbDeeWjZffi`A~dHBIU@"]}]},{"from":6.82,"to":6.92,"integration":1,"signals":[{"delta":6.87,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]}],"meta":{"mw":158.58758,"mf":"C6H7N2OCl","em":158.02469,"unsaturation":4}},{"smiles":"C=1(C=C(C=CC=1)C2(=NC=C(C=C2)C(O)=O))","solvent":"DMSO","nucleus":"1H","names":["6-phenylnicotinic","acid","6-phenylnicotinic acid","6-Phenylnicotinsäure"],"ocl":{"idCode":"foA``@F@PdwJ{J|EYsP@P@@@@","coordinates":"!B@[|woTc}@[~H`da}rOuH@da}RHHA_|a}RGw~op"},"jcampURL":"./jcamp/166369.jdx","meta":{"mw":199.20846,"mf":"C12H9NO2","em":199.063329,"unsaturation":9,"rn":"29051-44-3","mfcd":"MFCD03086128","mpLow":"243","mpHigh":"245"}},{"smiles":"C(Br)C=1(C=CC2(=C(C=1)N=NN2C))","solvent":"CDCl3","nucleus":"1H","names":["5-(bromomethyl)-1-methyl-1H-1,2,3-benzotriazole","5-(Brommethyl)-1-methyl-1H-1,2,3-benzotriazol"],"ocl":{"idCode":"dco@`NePqDee[]aeZ@HZH@@","coordinates":"!BR@IH_XbB?g}H?Xa}DIhAOvrgdFVZ{p"},"jcampURL":"./jcamp/166375.jdx","ranges":[{"from":4.180000000000001,"to":4.28,"integration":3,"signals":[{"delta":4.23,"nbAtoms":3,"multiplicity":"s","atoms":[17,18,19],"diaIDs":["dk_@PDr`fSqDeem]iiVjP@j@A~dHBIU@"]}]},{"from":4.55,"to":4.6499999999999995,"integration":2,"signals":[{"delta":4.6,"nbAtoms":2,"multiplicity":"s","atoms":[12,13],"diaIDs":["dk_@PAWPfTqDfyVwzUvh@ahhb`GzP`HeT"]}]},{"from":7.3793375,"to":7.5626375,"integration":2,"signals":[{"delta":7.44,"nbAtoms":1,"multiplicity":"d","atoms":[16],"diaIDs":["dk_@PIWPfQqDfYU^[ev@`jhPA~dHBIU@"],"js":[{"coupling":8.53,"multiplicity":"d"}]},{"delta":7.5,"nbAtoms":1,"multiplicity":"dd","atoms":[15],"diaIDs":["dk_@PBzPfSqLbbbTTSY^fBBhhPA~dHBIU@"],"js":[{"coupling":1.42,"multiplicity":"d"},{"coupling":8.69,"multiplicity":"d"}]}]},{"from":7.9194125,"to":8.0205875,"integration":1,"signals":[{"delta":7.97,"nbAtoms":1,"multiplicity":"d","atoms":[14],"diaIDs":["dk_@PFWPfYqLbbbbRUxUv@hIh`A~dHBIU@"],"js":[{"coupling":0.47,"multiplicity":"d"}]}]}],"meta":{"mw":226.07652,"mf":"C8H8N3Br","em":224.990158,"unsaturation":6,"rn":"499770-76-2","mfcd":"MFCD03407338","mpLow":"120"}},{"smiles":"C=1(C(=CC(=CC=1)C=O)C=2(C=CN=CC=2))","solvent":"CDCl3","nucleus":"1H","names":["3-pyrid-4-ylbenzaldehyde"],"ocl":{"idCode":"dg~H@KAIYV{UaNv@H@@@@","coordinates":"!BrKpHOTb|Og|HOPc]rCp~otF@bKwHoLb|BCt"},"jcampURL":"./jcamp/166381.jdx","meta":{"mw":183.20946,"mf":"C12H9NO","em":183.068414,"unsaturation":9}},{"smiles":"C=1(C(N=C=O)=CC=2(N(C=CC=2(C=1))C))","solvent":"CDCl3","nucleus":"1H","names":["6-isocyanato-1-methyl-1H-indole"],"ocl":{"idCode":"dk]H@DDDeYVyzUMX@bhP@","coordinates":"!BR@IH_T`BRGw~@D`BR@I`Y_x@KA`Z{v@Z"},"jcampURL":"./jcamp/166387.jdx","meta":{"mw":172.18652,"mf":"C10H8N2O","em":172.063663,"unsaturation":8}},{"smiles":"N1(C=NC=N1)(CC=2(C=CC=CC=2I))","solvent":"CDCl3","nucleus":"1H","names":["1-(2-iodobenzyl)-1H-1,2,4-triazole","1-(2-Iodbenzyl)-1H-1,2,4-triazol"],"ocl":{"idCode":"dk_@`AdpkLbbbRLR[mN@`jT`@","coordinates":"!B?k}H_S]}?g}H@oy?mwuHo^@Z@[~lY~Ce"},"jcampURL":"./jcamp/166393.jdx","meta":{"mw":285.08352,"mf":"C9H8N3I","em":284.976295,"unsaturation":7,"rn":"876316-31-3","mfcd":"MFCD08741431","mpLow":"67","mpHigh":"69"}},{"smiles":"C(=O)(Cl)C=1(SC(=CC=1)C2(=CC=CO2))","solvent":"CDCl3","nucleus":"1H","names":["5-(2-furyl)thiophene-2-carbonyl","chloride"],"ocl":{"idCode":"dk\\DPDdH``aInUyV{SffjZT@@","coordinates":"!BaJoYOr@ZzMMjXA`l`Ox`aQcLZa?hTpA~"},"jcampURL":"./jcamp/166399.jdx","meta":{"mw":212.6557,"mf":"C9H5O2ClS","em":211.969877,"unsaturation":null}},{"smiles":"C=2(C=CC(OC1(=CC(=CC=C1)Br))=NC=2)","solvent":"CDCl3","nucleus":"1H","names":["2-(3-bromophenoxy)pyridine","2-(3-Bromphenoxy)pyridin"],"ocl":{"idCode":"dg~H`IXLQIe[yVnNx@b@@@@","coordinates":"!BRMwH?Kx?RCvHO\\c|om}H_T`B?g?H_Tb}?g|"},"jcampURL":"./jcamp/166405.jdx","meta":{"mw":250.09452,"mf":"C11H8NOBr","em":248.978925,"unsaturation":8,"rn":"92545-83-0","mfcd":"MFCD08741430","mpLow":"63","mpHigh":"64"}},{"smiles":"C=1(C(=CC(=NC=1)N2(CCCCC2))C(OC)=O)","solvent":"CDCl3","nucleus":"1H","names":["methyl","2-piperidinoisonicotinate","methyl 2-piperidinoisonicotinate","2-Piperidinoisonicotinsäuremethylester"],"ocl":{"idCode":"f`qP`@IJ@cHheLeCDdJSoMP@UUD@@","coordinates":"!Bm{tw@oz?M{two\\a}@W?~ota}Mww~os_|uwtw?S^B"},"jcampURL":"./jcamp/166411.jdx","ranges":[{"from":1.5999999999999999,"to":1.7,"integration":6,"signals":[{"delta":1.65,"nbAtoms":6,"multiplicity":"s","atoms":[26,27,28,29,30,31],"diaIDs":["fhiPb@BB]xDrdrmvkwSfcUUP@STPaPA~dD@bUP","fhiPb@D\\]xDrdsKN{vrVcUUA@STPaPA~dD@bUP","fhiPb@EZPPDsdRTtRTLRTe^CTp@UUD@C}HHADj`"]}]},{"from":3.54,"to":3.6399999999999997,"integration":4,"signals":[{"delta":3.59,"nbAtoms":4,"multiplicity":"m","atoms":[22,23,24,25],"diaIDs":["fhiPb@BB]xDrdrmvkwSfcUUP@STPaPA~dD@bUP","fhiPb@FB]xDrdrnrkwQfcUUP@ST@@RB@QJh"]}]},{"from":3.8600000000000003,"to":3.96,"integration":3,"signals":[{"delta":3.91,"nbAtoms":3,"multiplicity":"s","atoms":[16,17,18],"diaIDs":["fhiPb@FZxHDsdTTRbJtRSI^CA@qUUD@C}HHADj`","fhiPb@DLtXDrdrlmr{Sc`pAESUQ@@RB@QJh","fhiPb@BTtXDsdTTTRbaVWANC@TEMUD@C}HHADj`"]}]},{"from":6.9836875,"to":7.0963125,"integration":1,"signals":[{"delta":7.04,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":5.05,"multiplicity":"d"}]}]},{"from":7.17,"to":7.27,"integration":1,"signals":[{"delta":7.22,"nbAtoms":1,"multiplicity":"s","atoms":[19],"diaIDs":["fhiPb@D\\]xDrdsKN{vrVcUUA@STPaPA~dD@bUP"]}]},{"from":8.1934875,"to":8.3065125,"integration":1,"signals":[{"delta":8.25,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":5.21,"multiplicity":"d"}]}]}],"meta":{"mw":220.27104,"mf":"C12H16N2O2","em":220.121178,"unsaturation":6,"rn":"888070-05-1","mfcd":"MFCD08741429"}},{"smiles":"C=1(C(=CC(=NC=1)N2(CCN(CC2)C(=O)OC(C)(C)C))C#N)","solvent":"DMSO","nucleus":"1H","names":["tert-butyl","4-(4-cyanopyrid-2-yl)piperazine-1-carboxylate","tert-butyl 4-(4-cyanopyrid-2-yl)piperazine-1-carboxylate","4-(4-Cyanpyrid-2-yl)-piperazin-1-carbonsäure-tert.-butylester"],"ocl":{"idCode":"fjmH`@LF\\TBLbbTTbUrbRVtZJVjjjh@K`@@","coordinates":"!B?hBw@dc|M?vH__z@u?s~o{_}R@JH@`F@b@IH__x@r@IH@ox@?hC~`@"},"jcampURL":"./jcamp/166417.jdx","meta":{"mw":288.3498,"mf":"C15H20N4O2","em":288.158626,"unsaturation":8,"rn":"884507-31-7","mfcd":"MFCD08741437","mpLow":"127","mpHigh":"129"}},{"smiles":"C=1(C=C(C(O)=O)C=CC=1C2(=NC(=NO2)C))","solvent":"DMSO","nucleus":"1H","names":["4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoic","acid","4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoic acid","4-(3-Methyl-1,2,4-oxadiazol-5-yl)-benzoesäure"],"ocl":{"idCode":"foAQ`@MF@aRS\\klopQkM@ASTH@@","coordinates":"!B?h@w@d`B?`AH_X`BR@IH_T`BSdBpsRBfuHQ@LP"},"jcampURL":"./jcamp/166423.jdx","meta":{"mw":204.18452,"mf":"C10H8N2O3","em":204.053493,"unsaturation":8,"rn":"851048-56-1","mfcd":"MFCD08741427","mpLow":"267","mpHigh":"269"}},{"smiles":"C=1(C=C(C(Cl)=O)C=CC=1C2(=NC(=NO2)C))","solvent":"CDCl3","nucleus":"1H","names":["4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl","chloride"],"ocl":{"idCode":"foAPb@MFPhDPdwJ{K|DZtp@TuB@@","coordinates":"!BRGw~ot`B?`AH_X`BR@IH_T`BSdBpsRBfuHQ@LP"},"jcampURL":"./jcamp/166429.jdx","meta":{"mw":222.63058,"mf":"C10H7N2O2Cl","em":222.019605,"unsaturation":8}},{"smiles":"S1(C(C)=NC(CCO)=C1)","solvent":"CDCl3","nucleus":"1H","names":["2-(2-methyl-1,3-thiazol-4-yl)ethanol","2-(2-Methyl-1,3-thiazol-4-yl)ethanol"],"ocl":{"idCode":"difH`LD@cIEDTljfZh@@","coordinates":"!BzBsgKNV`XNWjhELX_sESF@"},"jcampURL":"./jcamp/166435.jdx","ranges":[{"from":2.6300000000000003,"to":2.73,"integration":3,"signals":[{"delta":2.68,"nbAtoms":3,"multiplicity":"s","atoms":[10,11,12],"diaIDs":["deVHPBdIg@aIY]ZZiji@GzP`HeT"]}]},{"from":2.8754,"to":3.0046,"integration":2,"signals":[{"delta":2.94,"nbAtoms":2,"multiplicity":"t","atoms":[13,14],"diaIDs":["deVHPBXIdPaIfU~FjYjbJ@_iB@bUP"],"js":[{"coupling":5.84,"multiplicity":"t"}]}]},{"from":3.3800000000000003,"to":3.48,"integration":1,"signals":[{"delta":3.43,"nbAtoms":1,"multiplicity":"s","atoms":[17],"diaIDs":["deVHPJ`IdPaIUe^Fjej@GzP`HeT"]}]},{"from":3.8554625000000002,"to":3.9645375,"integration":2,"signals":[{"delta":3.91,"nbAtoms":2,"multiplicity":"d","atoms":[15,16],"diaIDs":["deVHPJPIdPaIme^FjejbJ@_iB@bUP"],"js":[{"coupling":3.63,"multiplicity":"d"}]}]},{"from":6.7490125,"to":6.8509875,"integration":1,"signals":[{"delta":6.8,"nbAtoms":1,"multiplicity":"d","atoms":[9],"diaIDs":["deVHPJdIe@aIegrjfji@GzP`HeT"],"js":[{"coupling":0.79,"multiplicity":"d"}]}]}],"meta":{"mw":143.20946,"mf":"C6H9NOS","em":143.040484,"unsaturation":null,"rn":"121357-04-8","mfcd":"MFCD08741434","bpLow":"132","bpPressure":0.5}},{"smiles":"C(OC1(=CC=CC=C1))C2(=C(Br)C=CC=C2)","solvent":"CDCl3","nucleus":"1H","names":["1-bromo-2-(phenoxymethyl)benzene","1-Brom-2-(phenoxymethyl)-benzol"],"ocl":{"idCode":"foAAB@A@qLbbbRJbRYrshBB`@@@@","coordinates":"!B`[?H@{^}@W|HPhE?mswH@xaBoh@h@xaBbLKH@p"},"jcampURL":"./jcamp/166441.jdx","meta":{"mw":263.13334,"mf":"C13H11OBr","em":261.999326,"unsaturation":8,"rn":"94191-73-8","mfcd":"MFCD00155071","mpLow":"41","mpHigh":"42"}},{"smiles":"P(C1(=CC(C(F)(F)F)=CC(C(F)(F)F)=C1))(C=2(C=C(C(F)(F)F)C=C(C(F)(F)F)C=2))C=3(C=C(C(F)(F)F)C=C(C(F)(F)F)C=3)","solvent":"DMSO","nucleus":"1H","names":["tri[3,5-di(trifluoromethyl)phenyl]phosphine"],"ocl":{"idCode":"em[P@L`@OBZPVdMi@zPndGiCzPAdHYAFPqdBYBfPYdNY@VPedEYAJfYeUVVV^fnfnfm@kLoFj`@@@Bbbjjjjjj`@@@","coordinates":"!B?h@wO\\b}rOpwPoy?MtK~_xcB?lC~`C^}M{vHoTb}utIp?C]|M?s~o?\\bRHK~O?@bb@J}BHJw@}^|bC^|O?{~_pC~PoCwpmwwo?{~_pC~po\\Hpmwp"},"jcampURL":"./jcamp/166447.jdx","meta":{"mw":670.27346,"mf":"C24H9F18P","em":670.015441,"unsaturation":null}},{"smiles":"S1(C(Cl)=CC(=C1(Cl))C(Cl)=O)","solvent":"CDCl3","nucleus":"1H","names":["2,5-dichlorothiophene-3-carbonyl","chloride","2,5-dichlorothiophene-3-carbonyl chloride","2,5-Dichlorthiophen-3-carbonylchlorid"],"ocl":{"idCode":"deTHHIBHPHzHFHRYYXfijiP@","coordinates":"!BXAhXd~i`FJqSF@C~XFV?L]KP"},"jcampURL":"./jcamp/166453.jdx","meta":{"mw":215.48694,"mf":"C5HOCl3S","em":213.881366,"unsaturation":null,"rn":"57248-14-3","mfcd":"MFCD00041441","bpLow":"118","bpHigh":120,"bpPressure":25}},{"smiles":"C1(=NC(=NO1)C)(C2(=CC=CC=C2C=O))","solvent":"CDCl3","nucleus":"1H","names":["2-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde","2-(3-Methyl-1,2,4-oxadiazol-5-yl)-benzaldehyd"],"ocl":{"idCode":"dg}D@ItArIQQJKH|nfpPRUB@@","coordinates":"!B?BW~dpHe?\\W|VozS?iO~k@He?RT@?oqZ?LT"},"jcampURL":"./jcamp/166459.jdx","meta":{"mw":188.18552,"mf":"C10H8N2O2","em":188.058578,"unsaturation":8,"rn":"879896-54-5","mfcd":"MFCD09702359","mpLow":"66","mpHigh":"68"}},{"smiles":"N1(=C(ON=C1C)C=2(C(CNC)=CC=CC=2))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methylamine","N-Methyl-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-phenyl]-methylamin"],"ocl":{"idCode":"foAq@@HDlCIDhmMDd\\DtZehBBh@@","coordinates":"!B@G{~d?zS@bW}I_sE_Ui~DwwE_js}IPFS_Uk}qP"},"jcampURL":"./jcamp/166465.jdx","meta":{"mw":203.24422,"mf":"C11H13N3O","em":203.105862,"unsaturation":7,"rn":"879896-56-7","mfcd":"MFCD09702360"}},{"smiles":"C=2(C(=CC(N1(CCSCC1))=NC=2)C=O)","solvent":"CDCl3","nucleus":"1H","names":["2-thiomorpholinoisonicotinaldehyde","2-Thiomorpholinoisonicotinaldehyd"],"ocl":{"idCode":"dg}H`JzpBDiWYUri]jj@BX@@","coordinates":"!BRGw~`D`BR@HA@D`BRGu~@D`BRHK~`Gy@upH"},"jcampURL":"./jcamp/166471.jdx","meta":{"mw":208.28428,"mf":"C10H12N2OS","em":208.067033,"unsaturation":null,"rn":"898289-24-2","mfcd":"MFCD09702361","mpLow":"74.5","mpHigh":"77"}},{"smiles":"C=2(C(=CC(N1(CCSCC1))=NC=2)CO)","solvent":"CDCl3","nucleus":"1H","names":["(2-thiomorpholinopyrid-4-yl)methanol","(2-Thiomorpholinopyrid-4-yl)-methanol"],"ocl":{"idCode":"dg}H`JzpBDiWYUri]jj@Bh@@","coordinates":"!BRGw~`D`BR@HA@D`BRGu~@D`BRHK~`Gy@upH"},"jcampURL":"./jcamp/166477.jdx","meta":{"mw":210.30016,"mf":"C10H14N2OS","em":210.082683,"unsaturation":null,"rn":"898289-25-3","mfcd":"MFCD09702362","mpLow":"102","mpHigh":"104"}},{"smiles":"C=3(C(C(OC1(=C(C(=C(C(=C1F)F)F)F)F))=O)=CC(N2(CCSCC2))=NC=3)","solvent":"CDCl3","nucleus":"1H","names":["pentafluorophenyl","2-thiomorpholin-4-ylisonicotinate","pentafluorophenyl 2-thiomorpholin-4-ylisonicotinate","2-Thiomorpholin-4-ylisonicotinsäurepentafluorphenylester"],"ocl":{"idCode":"fegPa`J\\lx@PfPKHMdArDyAJUvU^vYn|eEZkvjh@IhHbJ`@@","coordinates":"!BM{w~`M\\BM?s~`C\\BMwtA@C\\BMxK~`Oy@r@IW`gy@upKHPm\\}_dAHoWy@UpIH`h`B_h@"},"jcampURL":"./jcamp/166483.jdx","meta":{"mw":390.33134,"mf":"C16H11N2O2F5S","em":390.046138,"unsaturation":null,"rn":"934570-42-0","mfcd":"MFCD09702363","mpLow":"99","mpHigh":"100.5"}},{"smiles":"C=1(C(=CC(=NC=1)N2(CCSCC2))CNC)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-(2-thiomorpholinopyrid-4-yl)methylamine","N-Methyl-(2-thiomorpholinopyrid-4-yl)-methylamin"],"ocl":{"idCode":"foApB@J\\l@HRe]eWRTUjjh@Jh@@","coordinates":"!Bmww~`C\\BM?s~`C\\Bmww~@C\\BMpK~@Oz@MpHw_P"},"jcampURL":"./jcamp/166489.jdx","meta":{"mw":223.34298,"mf":"C11H17N3S","em":223.114317,"unsaturation":null,"rn":"906352-66-7","mfcd":"MFCD09702364","bpLow":"140","bpHigh":150,"bpPressure":0.3}},{"smiles":"C=2(C(CN)=CC(N1(CCN(CC1)C(=O)OC(C)(C)C))=NC=2)","solvent":"CDCl3","nucleus":"1H","names":["tert-butyl","4-[4-(aminomethyl)pyrid-2-yl]piperazine-1-carboxylate"],"ocl":{"idCode":"fjmH`@LF\\TBLbbTTbUrbRVtZJVjjjh@J`@@","coordinates":"!BrGu~ot`BM?uH__z@?k|w`c^}R@IH@`D@R@IH_Wx@R@IH`oz@_dCW@`"},"jcampURL":"./jcamp/166495.jdx","meta":{"mw":292.38156,"mf":"C15H24N4O2","em":292.189926,"unsaturation":6}},{"smiles":"C=1(C=CC(N=C=O)=CC=1)(OC2(CCOCC2))","solvent":"CDCl3","nucleus":"1H","names":["4-(4-isocyanatophenoxy)tetrahydropyran","4-(4-Isocyanatphenoxy)tetrahydropyran"],"ocl":{"idCode":"f`qa`@D@eyIVUue^B]yX@Jjh`@@","coordinates":"!BRGuH@da}b@K~_ta}RGw~_ta}R@JH?_y@R@JH@gz@"},"jcampURL":"./jcamp/166501.jdx","meta":{"mw":219.23922,"mf":"C12H13NO3","em":219.089544,"unsaturation":7,"rn":"892501-94-9","mfcd":"MFCD09702366","mpLow":"43","mpHigh":"45","bpLow":"165","bpPressure":0.5}},{"smiles":"C=1(C=CC(=CC=1)CBr)(OC2(CCOCC2))","solvent":"CDCl3","nucleus":"1H","names":["4-[4-(bromomethyl)phenoxy]tetrahydropyran"],"ocl":{"idCode":"foA@b@ANAbIKJzrkNV]P@UUQ@@@","coordinates":"!BR@IH_X`B?g}H_Ta}?k}H_T`BbOw~PD`Bb@I~`@"},"jcampURL":"./jcamp/166507.jdx","meta":{"mw":271.1531,"mf":"C12H15O2Br","em":270.025541,"unsaturation":5}},{"smiles":"O3(CCC(OC=2(C=CC(C(OC1(=C(C(=C(C(=C1F)F)F)F)F))=O)=CC=2))CC3)","solvent":"CDCl3","nucleus":"1H","names":["pentafluorophenyl","4-(tetrahydropyran-4-yloxy)benzoate","pentafluorophenyl 4-(tetrahydropyran-4-yloxy)benzoate","4-(Tetrahydropyran-4-yloxy)-benzoesäurepentafluorphenylester"],"ocl":{"idCode":"fmw@R`MVJlD`RPYHBdERBSLw_mrnlkrR\\sWADQTp@UUPP@@","coordinates":"!BbOw~_p`BmwvH__x@ROw~_xc|b@JH_X`B?`BH__y?BOrH_Tc}bOrH_Xc|RGw~@H`BROs~@@"},"jcampURL":"./jcamp/166513.jdx","meta":{"mw":388.28722,"mf":"C18H13O4F5","em":388.0734,"unsaturation":10,"rn":"930110-97-7","mfcd":"MFCD09702368","mpLow":"111","mpHigh":"114"}},{"smiles":"C=1(C=NC(=CC=1)C=O)(N2(CCCC2))","solvent":"CDCl3","nucleus":"1H","names":["5-pyrrolidin-1-ylpyridine-2-carbaldehyde"],"ocl":{"idCode":"dk]H@LDDee]e[mM`@jh`@","coordinates":"!B?hAH@ha}?`AH@d`B?`AH@dy@LDt`imRD"},"jcampURL":"./jcamp/166519.jdx","meta":{"mw":176.21828,"mf":"C10H12N2O","em":176.094963,"unsaturation":6}},{"smiles":"C=1(C=NC(=CC=1)CO)(N2(CCCC2))","solvent":"CDCl3","nucleus":"1H","names":["(5-pyrrolidin-1-ylpyrid-2-yl)methanol","(5-Pyrrolidin-1-ylpyrid-2-yl)-methanol"],"ocl":{"idCode":"dk]H@LDDee]e[mN`@jh`@","coordinates":"!B?hAH@ha}?`AH@d`B?`AH@dy@LDt`imRD"},"jcampURL":"./jcamp/166525.jdx","meta":{"mw":178.23416,"mf":"C10H14N2O","em":178.110613,"unsaturation":5,"rn":"930110-98-8","mfcd":"MFCD09702371","mpLow":"133.5","mpHigh":"136"}},{"smiles":"C1(=C(C(=C(F)C(F)=C1(F))OC(C3(=CN=C(C=2(SC=CC=2))C=C3))=O)F)(F)","solvent":"CDCl3","nucleus":"1H","names":["pentafluorophenyl","6-thien-2-ylnicotinate","pentafluorophenyl 6-thien-2-ylnicotinate","6-Thien-2-ylnicotinsäurepentafluorphenylester"],"ocl":{"idCode":"fi{`a`FFl@HcHYdJrGY@\\adbbTJVTrbbffqJRTUmR`AMADQT@@@","coordinates":"!BYzpXkN}eFfAeXIg_NuSoY^}enuSoY[mTf]~_A[mTf]}~@N}eiAl_YQndVU?ygq?y"},"jcampURL":"./jcamp/166531.jdx","meta":{"mw":371.28464,"mf":"C16H6NO2F5S","em":371.003939,"unsaturation":null,"rn":"926921-59-7","mfcd":"MFCD09702374","mpLow":"139.5","mpHigh":"141.5"}},{"smiles":"O1(C(C)=C(C=C1)C=O)","solvent":"CDCl3","nucleus":"1H","names":["2-methyl-3-furaldehyde","2-Methyl-3-furaldehyd"],"ocl":{"idCode":"daDD@@iIYfnYjX@@","coordinates":"!B`DxlY~T_@OxXdq}eza|"},"jcampURL":"./jcamp/166537.jdx","meta":{"mw":110.11164,"mf":"C6H6O2","em":110.03678,"unsaturation":4,"rn":"5612-67-9","mfcd":"MFCD09702375"}},{"smiles":"O1(C=CC(N=C=O)=C1(C))","solvent":"CDCl3","nucleus":"1H","names":["3-isocyanato-2-methylfuran"],"ocl":{"idCode":"difD@DAdeYeaVZf@@","coordinates":"!BKF^@SbqgyQ|@?abSGvWjGp"},"jcampURL":"./jcamp/166543.jdx","meta":{"mw":123.1107,"mf":"C6H5NO2","em":123.032029,"unsaturation":5}},{"smiles":"O1(C=CC(CNC)=C1(C))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl(2-methyl-3-furyl)methylamine","N-Methyl-(2-methyl-3-furyl)-methylamin"],"ocl":{"idCode":"difH@NCIEDbljfZh@@","coordinates":"!ByrshKNj`G~WehELX_sESF@"},"jcampURL":"./jcamp/166549.jdx","meta":{"mw":125.17034,"mf":"C7H11NO","em":125.084064,"unsaturation":3,"rn":"916766-85-3","mfcd":"MFCD09702377"}},{"smiles":"C=1(C(=CC=CC=1CN)CN2(CCCN(CC2)C))","solvent":"CDCl3","nucleus":"1H","names":["3-[(4-methylperhydro-1,4-diazepin-1-yl)methyl]benzylamine","3-[(4-Methylperhydro-1,4-diazepin-1-yl)-methyl]-benzylamin"],"ocl":{"idCode":"fhip@@@\\CddRRRbrtOAV]UUPPEP@@","coordinates":"!BhW?h[K^BABn`QS\\C`IYrKw^Bog?DZ{^CmxN~_w]BMxL"},"jcampURL":"./jcamp/166555.jdx","meta":{"mw":233.35762,"mf":"C14H23N3","em":233.189197,"unsaturation":5,"rn":"915707-48-1","mfcd":"MFCD09787493"}},{"smiles":"C=1(C(=CC=CC=1C#N)CN2(CCCN(CC2)C))","solvent":"CDCl3","nucleus":"1H","names":["3-[(4-methylperhydro-1,4-diazepin-1-yl)methyl]benzonitrile","3-[(4-Methylperhydro-1,4-diazepin-1-yl)-methyl]-benzonitril"],"ocl":{"idCode":"fhip@@@R]dRbRaTRRSNN}p@UUUD@@","coordinates":"!BROtHOXb|og|HoX`}og}H_Hb}hW?h[@PkhDV@egHoqFl"},"jcampURL":"./jcamp/166561.jdx","meta":{"mw":229.32586,"mf":"C14H19N3","em":229.157897,"unsaturation":7,"rn":"910036-91-8","mfcd":"MFCD09702379"}},{"smiles":"C=2(C=NC(C1(=CC=C(C=C1)S(Cl)(=O)=O))=NC=2)","solvent":"CDCl3","nucleus":"1H","names":["4-pyrimidin-2-ylbenzenesulfonyl","chloride"],"ocl":{"idCode":"f`qPa@MFQ`DQ@HrJPqIYQIBd{tl@D@@@@@","coordinates":"!BbHJH?C_|ROtA_p`BROuH?X`BROtA_p`BROuH?X`B"},"jcampURL":"./jcamp/166567.jdx","meta":{"mw":254.69658,"mf":"C10H7N2O2ClS","em":253.991675,"unsaturation":null}},{"smiles":"C=1(C=NC(=NC=1)C2(=CC=C(C=C2)N=C=O))","solvent":"CDCl3","nucleus":"1H","names":["2-(4-isocyanatophenyl)pyrimidine","2-(4-Isocyanatphenyl)-pyrimidin"],"ocl":{"idCode":"foAq@@DJtAIVUvUxJse`@`@@@@","coordinates":"!BROvH`dc}@W|H@dc}ROvH@dc}@W|H@dc}ROvH@`"},"jcampURL":"./jcamp/166573.jdx","meta":{"mw":197.19658,"mf":"C11H7N3O","em":197.058912,"unsaturation":10,"rn":"216059-84-6","mfcd":"MFCD09702380","mpLow":"85.5","mpHigh":"87.5"}},{"smiles":"C=2(C=NC(C1(=CC=C(C=C1)CN))=NC=2)","solvent":"CDCl3","nucleus":"1H","names":["4-pyrimidin-2-ylbenzylamine"],"ocl":{"idCode":"dg@@@r|dTRTJVULn`P@AP@@","coordinates":"!B_`AH?P`BM?rH@dc}mwu~`C_|M?q~@C_|m{t"},"jcampURL":"./jcamp/166579.jdx","meta":{"mw":185.22934,"mf":"C11H11N3","em":185.095297,"unsaturation":8}},{"smiles":"C2(=CN=C(C1(=CC=C(C=C1)N))N=C2)","solvent":"CDCl3","nucleus":"1H","names":["4-pyrimidin-2-ylaniline","4-Pyrimidin-2-ylanilin"],"ocl":{"idCode":"dk_@@@p|dTRTJVietB@@H@@","coordinates":"!B_`AH?P`BM?rH@dc}mwu~`C_|M?q~@C_|"},"jcampURL":"./jcamp/166585.jdx","meta":{"mw":171.20246,"mf":"C10H9N3","em":171.079647,"unsaturation":8,"rn":"69491-57-2","mfcd":"MFCD09817490","mpLow":"149","mpHigh":"152.5"}},{"smiles":"C=2(C=NC(C1(=CC=C(C=C1)C#N))=NC=2)","solvent":"CDCl3","nucleus":"1H","names":["4-pyrimidin-2-ylbenzonitrile","4-Pyrimidin-2-ylbenzonitril"],"ocl":{"idCode":"dg@@@eTee]eVx{x@H@@@@","coordinates":"!BROuH?PE?B@IH?Tc}b@IH?PE?B@IH?Tc}b@H"},"jcampURL":"./jcamp/166591.jdx","meta":{"mw":181.19758,"mf":"C11H7N3","em":181.063997,"unsaturation":10,"rn":"78322-96-0","mfcd":"MFCD09817491","mpLow":"166","mpHigh":"169"}},{"smiles":"C=2(C=NC(C1(=CC=C(C=C1)CCl))=NC=2)","solvent":"CDCl3","nucleus":"1H","names":["2-[4-(chloromethyl)phenyl]pyrimidine","2-[4-(Chlormethyl)phenyl]pyrimidin"],"ocl":{"idCode":"dg}@`ITHaIYWYUnNz@B@@@@","coordinates":"!BbHIH?PE?B@IH?Tc}b@IH?PE?B@IH?Tc}b@H"},"jcampURL":"./jcamp/166597.jdx","meta":{"mw":204.65946,"mf":"C11H9N2Cl","em":204.045425,"unsaturation":8,"rn":"898289-48-0","mfcd":"MFCD09702381","mpLow":"83","mpHigh":"84.5"}},{"smiles":"C=2(C=NC(C1(=CC=CC(=C1)S(Cl)(=O)=O))=NC=2)","solvent":"CDCl3","nucleus":"1H","names":["3-pyrimidin-2-ylbenzenesulfonyl","chloride"],"ocl":{"idCode":"f`qPa@MFQ`DQ@HrJPqISSIBT{tl@P@@@@@","coordinates":"!BR@JH@c_|RGuH@oy?rGuH_T`B_k~H__x@R@IH@oz@"},"jcampURL":"./jcamp/166603.jdx","meta":{"mw":254.69658,"mf":"C10H7N2O2ClS","em":253.991675,"unsaturation":null}},{"smiles":"C=1(C=NC(=NC=1)C2(=CC=CC(=C2)CNC))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-3-pyrimidin-2-ylbenzylamine","N-Methyl-3-pyrimidin-2-ylbenzylamin"],"ocl":{"idCode":"foAp@@@XmdbbRaRaUFJtA@@EP@@@","coordinates":"!BMpIH@gx@Mww~@DbBupK~os^}MwtA_s_|m{tw?@"},"jcampURL":"./jcamp/166609.jdx","meta":{"mw":199.25622,"mf":"C12H13N3","em":199.110947,"unsaturation":8,"rn":"886851-49-6","mfcd":"MFCD09702386"}},{"smiles":"C=1(C=C(C=NC=1OC2(CCOCC2))N=C=O)","solvent":"CDCl3","nucleus":"1H","names":["5-isocyanato-2-(tetrahydropyran-4-yloxy)pyridine"],"ocl":{"idCode":"f`qQ`@DLAKrRlkkJ|D{rp@UUQ@@@","coordinates":"!BrGuH`la}?g}H`hc}RGuH@hb}ROrA`Da}rOqH_Ha}"},"jcampURL":"./jcamp/166615.jdx","meta":{"mw":220.22728,"mf":"C11H12N2O3","em":220.084793,"unsaturation":7}},{"smiles":"C3(=C(OC1(CCOCC1))N=CC(C(=O)OC2(=C(C(=C(C(=C2F)F)F)F)F))=C3)","solvent":"CDCl3","nucleus":"1H","names":["pentafluorophenyl","6-(tetrahydropyran-4-yloxy)nicotinate","pentafluorophenyl 6-(tetrahydropyran-4-yloxy)nicotinate","6-(Tetrahydropyran-4-yloxy)-nicotinsäurepentafluorphenylester"],"ocl":{"idCode":"fmw`R`HzlUXI@d`rPEHJdDfYn[e]YWddyfnBHbi`@jj``@@","coordinates":"!BROtAoxbBm{uH?Wz@rOtAot`BbHIH?XbB_hAH?_y?R@JH_Ta}R@IH_T`B@PAH_T`BROrHoP"},"jcampURL":"./jcamp/166621.jdx","meta":{"mw":389.27528,"mf":"C17H12NO4F5","em":389.068649,"unsaturation":10,"rn":"910036-96-3","mfcd":"MFCD09702389","mpLow":"114.5","mpHigh":"118"}},{"smiles":"S1(C(=C(N=C1C2(=CC=NC=C2))C)C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["4-methyl-2-pyrid-4-yl-1,3-thiazole-5-carboxylic","acid"],"ocl":{"idCode":"foAPb@LNUh@QdbbfbTRnJV]SLDpD@@@","coordinates":"!BZLpWsNW@HNWjpE?e~ARfo}Mh~qQY_rCeHATf_p"},"jcampURL":"./jcamp/166627.jdx","meta":{"mw":220.25152,"mf":"C10H8N2O2S","em":220.030648,"unsaturation":null}},{"smiles":"C1(OC(OC1)C2(=C(SC=C2)C(=O)O))","solvent":"DMSO","nucleus":"1H","names":["3-(1,3-dioxolan-2-yl)-2-thiophenecarboxylic","acid","3-(1,3-dioxolan-2-yl)-2-thiophenecarboxylic acid","3-(1,3-Dioxolan-2-yl)-2-thiophencarbonsäure"],"ocl":{"idCode":"dk\\B`NFU@HrQQISPkJtzYfjj@@","coordinates":"!B_Uk|fozl?RW~kOuZ?iO}Vove?jq}Vg|A"},"jcampURL":"./jcamp/166633.jdx","meta":{"mw":200.21352,"mf":"C8H8O4S","em":200.01433,"unsaturation":null,"rn":"934570-44-2","mfcd":"MFCD09702391","mpLow":"142","mpHigh":"143.5"}},{"smiles":"C2(C(OC=1(C(F)=C(F)C(F)=C(F)C=1(F)))=O)(=C(C=CS2)C3(OCCO3))","solvent":"CDCl3","nucleus":"1H","names":["pentafluorophenyl","3-(1,3-dioxolan-2-yl)thiophene-2-carboxylate","pentafluorophenyl 3-(1,3-dioxolan-2-yl)thiophene-2-carboxylate","3-(1,3-Dioxolan-2-yl)-thiophen-2-carbonsäurepentafluorphenylester"],"ocl":{"idCode":"fak@Q`NBdh@PFPSHEdFrGYCIEDeMLdhXiimbakYkSLuUADQU@@@","coordinates":"!BI|sh[Nk`GzVeXALXv]|{eG}~zn@_IZU`i|qYw}nTaJl_i\\[@GrWYw{nTNqP_IP"},"jcampURL":"./jcamp/166639.jdx","meta":{"mw":366.26158,"mf":"C14H7O4F5S","em":365.99852,"unsaturation":null,"rn":"910037-02-4","mfcd":"MFCD09702392","mpLow":"55.5","mpHigh":"59.5"}},{"smiles":"Cl.C1(=C(OCCCN(C)C)C=CC(=C1)CCl)","solvent":"DMSO","nucleus":"1H","names":["3-[4-(chloromethyl)phenoxy]-N,N-dimethylpropylamine","hydrochloride","3-[4-(chloromethyl)phenoxy]-N,N-dimethylpropylamine hydrochloride","3-[4-(Chlormethyl)-phenoxy]-N,N-dimethylpropylamin Hydrochlorid"],"ocl":{"idCode":"f`~aA@CBAD^bDee]UXYr`@jj`@@","coordinates":"!Bb@JH?_y?b@JH?Xa}B@JH_X`BbGvH@ha}bGs~o~Qe"},"jcampURL":"./jcamp/166645.jdx","meta":{"mw":264.19486,"mf":"C12H19NOCl2","em":263.084368,"unsaturation":3,"rn":"769123-68-4","mfcd":"MFCD09702396","mpLow":"115.5","mpHigh":"118.5"}},{"smiles":"C=1(C=CC=CC=1(OCCCN(C)C))(N)","solvent":"CDCl3","nucleus":"1H","names":["2-[3-(dimethylamino)propoxy]aniline","2-[3-(Dimethylamino)-propoxy]-anilin"],"ocl":{"idCode":"dg]H@FtDieeaV`hHj@@","coordinates":"!BB@Iw?Ox@BOuw_[_|bOpH?G_|bGuw_W]|?k|"},"jcampURL":"./jcamp/166651.jdx","meta":{"mw":194.27692,"mf":"C11H18N2O","em":194.141913,"unsaturation":4,"rn":"1134-76-5","mfcd":"MFCD08687610"}},{"smiles":"Cl.C1(=C(OCCCN(C)C)C=CC=C1)(CCl)","solvent":"CDCl3","nucleus":"1H","names":["3-[2-(chloromethyl)phenoxy]-N,N-dimethylpropylamine","hydrochloride","3-[2-(chloromethyl)phenoxy]-N,N-dimethylpropylamine hydrochloride","3-[2-(Chlormethyl)-phenoxy]-N,N-dimethylpropylamin Hydrochlorid"],"ocl":{"idCode":"f`~aA@CTAD^bDefU}XyJ``bj`@@","coordinates":"!BbOrH?_y?bOqw_Pc}bGuw?@c|]wuw?G]}]ws~orLE"},"jcampURL":"./jcamp/166657.jdx","meta":{"mw":264.19486,"mf":"C12H19NOCl2","em":263.084368,"unsaturation":3,"rn":"930111-03-8","mfcd":"MFCD09702397","mpLow":"145.5","mpHigh":"152.5"}},{"smiles":"N1(C(=CC=N1)C2(=CC=CC(=C2)C(O)=O))(C)","solvent":"DMSO","nucleus":"1H","names":["3-(1-methyl-1H-pyrazol-5-yl)benzoic","acid","3-(1-methyl-1H-pyrazol-5-yl)benzoic acid","3-(1-Methyl-1H-pyrazol-5-yl)-benzoesäure"],"ocl":{"idCode":"foAP`@EF@aInUnyyHsf`BIjD@@","coordinates":"!B?g|w_Tb}b@K~_ta}bGuH?Oz?tHuN`MRDIe|`I`"},"jcampURL":"./jcamp/166663.jdx","meta":{"mw":202.2124,"mf":"C11H10N2O2","em":202.074228,"unsaturation":8,"rn":"628297-55-2","mfcd":"MFCD09702398","mpLow":"138.5","mpHigh":"139.5"}},{"smiles":"C=2(C1(=CC=CC(=C1)CN))(N(N=CC=2)C)","solvent":"CDCl3","nucleus":"1H","names":["3-(1-methyl-1H-pyrazol-5-yl)benzylamine","3-(1-Methyl-1H-pyrazol-5-yl)-benzylamin"],"ocl":{"idCode":"dg@@@b|dTRLRTNTnsU@AR@@","coordinates":"!B?RW~kGuZ?iM??ote_Uk~d?wE?RW~d?uZ?\\T"},"jcampURL":"./jcamp/166669.jdx","meta":{"mw":187.24522,"mf":"C11H13N3","em":187.110947,"unsaturation":7,"rn":"934570-45-3","mfcd":"MFCD09702399"}},{"smiles":"C=2(C1(=CC=CC(=C1)N))(N(N=CC=2)C)","solvent":"CDCl3","nucleus":"1H","names":["3-(1-methyl-1H-pyrazol-5-yl)aniline","3-(1-Methyl-1H-pyrazol-5-yl)-anilin"],"ocl":{"idCode":"dk_@@@c\\dTRLRTreNZh@a@@","coordinates":"!B?RW~kGuZ?iM??ote_Uk~d?wE?RW}VozS"},"jcampURL":"./jcamp/166675.jdx","meta":{"mw":173.21834,"mf":"C10H11N3","em":173.095297,"unsaturation":7,"rn":"910037-08-0","mfcd":"MFCD09702400","mpLow":"79","mpHigh":"80"}},{"smiles":"N2(C(C1(=CC=CC(=C1)C#N))=CC=N2)(C)","solvent":"CDCl3","nucleus":"1H","names":["3-(1-methyl-1H-pyrazol-5-yl)benzonitrile","3-(1-Methyl-1H-pyrazol-5-yl)-benzonitril"],"ocl":{"idCode":"dg@@@gTee[nVG[x@bZa@@","coordinates":"!BbHIH@xaB`W?H?Tc}bHHA_sCMChBTQF[_pFX"},"jcampURL":"./jcamp/166681.jdx","meta":{"mw":183.21346,"mf":"C11H9N3","em":183.079647,"unsaturation":9,"rn":"179055-95-9","mfcd":"MFCD09702401","mpLow":"96","mpHigh":"99"}},{"smiles":"N=2(N(C=CC=2(C1(=CC(=CC=C1)S(Cl)(=O)=O)))C)","solvent":"CDCl3","nucleus":"1H","names":["3-(1-methyl-1H-pyrazol-3-yl)benzenesulfonyl","chloride","3-(1-methyl-1H-pyrazol-3-yl)benzenesulfonyl chloride","3-(1-Methyl-1H-pyrazol-3-yl)-benzolsulfonylchlorid"],"ocl":{"idCode":"f`qPa@MVQ`DQ@HrJPqISSIBUYtl@Ptq@@@","coordinates":"!BOFT|iQh|?iLBIWte?iO~dpKE?RW~DpC~?BW~D?xS"},"jcampURL":"./jcamp/166687.jdx","meta":{"mw":256.71246,"mf":"C10H9N2O2ClS","em":256.007325,"unsaturation":null,"rn":"912569-59-6","mfcd":"MFCD09817503","mpLow":"76.5","mpHigh":"78.5"}},{"smiles":"N=2(N(C=CC=2(C=1(C=CC=C(C=1)N=C=O)))C)","solvent":"CDCl3","nucleus":"1H","names":["3-(3-isocyanatophenyl)-1-methyl-1H-pyrazole"],"ocl":{"idCode":"foAq@@DJLAIVUnuyHue`BFfH@@","coordinates":"!B?cL|Y_xs?BW}I_zS?iLBI_te?aL@?`He?aO~Dp"},"jcampURL":"./jcamp/166693.jdx","meta":{"mw":199.21246,"mf":"C11H9N3O","em":199.074562,"unsaturation":9}},{"smiles":"S2(C=CC1(=C2(CCOC1(CCO)C)))","solvent":"CDCl3","nucleus":"1H","names":["2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethanol","2-(4-Methyl-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-ethanol"],"ocl":{"idCode":"dk\\D`AL@cIEDeiClkaifjjh@@","coordinates":"!B{~kLfGx@mwtSFC]|mwsw_Wz@JMpw?K^}"},"jcampURL":"./jcamp/166699.jdx","meta":{"mw":198.28516,"mf":"C10H14O2S","em":198.07145,"unsaturation":null,"rn":"898289-60-6","mfcd":"MFCD09702404","bpLow":"145","bpPressure":0.5}},{"smiles":"N2(=CC(=CC=1(OCCN(C=12)C))C=O)","solvent":"CDCl3","nucleus":"1H","names":["4-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-7-carbaldehyde","4-Methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-carboxaldehyd"],"ocl":{"idCode":"dk]D@JdARVUUYnWV@Bjb@@","coordinates":"!BRHKH__y?RHJH?\\a}R@KH@da}RKuH?Oz?"},"jcampURL":"./jcamp/166705.jdx","meta":{"mw":178.1904,"mf":"C9H10N2O2","em":178.074228,"unsaturation":6,"rn":"921938-80-9","mfcd":"MFCD09817506","mpLow":"93","mpHigh":"94"}},{"smiles":"N2(=CC(=CC=1(OCCN(C=12)C))CO)","solvent":"CDCl3","nucleus":"1H","names":["(4-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)methanol","(4-Methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-methanol"],"ocl":{"idCode":"dk]D@FxCrQQJKIFnFZBHJh@@","coordinates":"!BMwvHoWy?M?q~_s_}bGvw_[_|?g|w?K]}"},"jcampURL":"./jcamp/166711.jdx","meta":{"mw":180.20628,"mf":"C9H12N2O2","em":180.089878,"unsaturation":5,"rn":"921938-81-0","mfcd":"MFCD09817507","mpLow":"79.5","mpHigh":"83.5"}},{"smiles":"N=1(C=3(N(C)CCOC=3(C=C(C=1)C(OC2(=C(C(=C(C(=C2F)F)F)F)F))=O)))","solvent":"CDCl3","nucleus":"1H","names":["pentafluorophenyl","4-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-7-carboxylate","pentafluorophenyl 4-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-7-carboxylate","4-Methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-carbonsäurepentafluorphenylester"],"ocl":{"idCode":"fi{Qb`HuuXhI@d`rPEHJdDfYn[eUVyINV}`bHjX@JjB@@","coordinates":"!BROtA_pbBm{uH?[z@rOtAox`BbHIH?T`B?hAH__y?R@JH_Ta}R@IH@dc}bGvH?Oz?"},"jcampURL":"./jcamp/166717.jdx","meta":{"mw":360.23746,"mf":"C15H9N2O3F5","em":360.053333,"unsaturation":10,"rn":"921938-83-2","mfcd":"MFCD09817508","mpLow":"129.5","mpHigh":"132"}},{"smiles":"N2(=CC(=CC=1(OCCN(C=12)C))CNC)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl(4-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)methylamine","N-Methyl-(4-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-methylamin"],"ocl":{"idCode":"dgH@FxprQQJKIEUpsPQAUP@@","coordinates":"!BMwvHoWy?M?q~_s_}RGvw_[_|?g|w?K]}M?p"},"jcampURL":"./jcamp/166723.jdx","meta":{"mw":193.2491,"mf":"C10H15N3O","em":193.121512,"unsaturation":5,"rn":"921938-85-4","mfcd":"MFCD09817509"}},{"smiles":"N2(N=C(C=C2(C1(=CC=CC=C1C=O)))C(F)(F)F)(C)","solvent":"CDCl3","nucleus":"1H","names":["2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]benzaldehyde","2-[1-Methyl-3-(trifluormethyl)-1H-pyrazol-5-yl]-benzaldehyd"],"ocl":{"idCode":"fdyQC@J\\bBPQHXdLbdLRRtTRWA^CUMM@PL@@@","coordinates":"!BKJ^@cephS\\?|m}}YJ{lqor[_M?tw@gz?Mww~`C_}?g|w@`"},"jcampURL":"./jcamp/166729.jdx","meta":{"mw":254.21046,"mf":"C12H9N2OF3","em":254.066697,"unsaturation":8,"rn":"898289-61-7","mfcd":"MFCD09817510","mpLow":"76.5","mpHigh":"79.5"}},{"smiles":"N1(C(C=O)=CC=N1)(C)","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-1H-pyrazole-5-carbaldehyde","1-Methyl-1H-pyrazol-5-carboxaldehyd"],"ocl":{"idCode":"daEH@LhDefZyijP@","coordinates":"!BilA`FabSzf@XkOy?@Ox"},"jcampURL":"./jcamp/166735.jdx","meta":{"mw":110.11564,"mf":"C5H6N2O","em":110.048013,"unsaturation":4,"rn":"27258-33-9","mfcd":"MFCD03419801","bpLow":"115","bpPressure":15}},{"smiles":"N1(C(CO)=CC=N1)(C)","solvent":"CDCl3","nucleus":"1H","names":["(1-methyl-1H-pyrazol-5-yl)methanol","(1-Methyl-1H-pyrazol-5-yl)-methanol"],"ocl":{"idCode":"daEH@LhDefZzijP@","coordinates":"!BilA`FabSzf@XkOy?@Ox"},"jcampURL":"./jcamp/166741.jdx","meta":{"mw":112.13152,"mf":"C5H8N2O","em":112.063663,"unsaturation":3,"rn":"84547-61-5","mfcd":"MFCD08556301","mpLow":"57","mpHigh":"60"}},{"smiles":"C=2(C(=NC(OC1(=CC=CC(=C1)C(O)=O))=CN=2)C)","solvent":"DMSO","nucleus":"1H","names":["3-[(6-methylpyrazin-2-yl)oxy]benzoic","acid","3-[(6-methylpyrazin-2-yl)oxy]benzoic acid","3-[(6-Methylpyrazin-2-yl)-oxy]-benzoesäure"],"ocl":{"idCode":"fhiQ`@MN@`RS\\k_JwIN|t@Q@A@@@","coordinates":"!B?k|w_Ta}R@K~_|a}RKuH@gz?RGvH?Gz?RGuHo_y?R@H"},"jcampURL":"./jcamp/166747.jdx","meta":{"mw":230.2224,"mf":"C12H10N2O3","em":230.069143,"unsaturation":9,"rn":"906352-96-3","mfcd":"MFCD09817520","mpLow":"130","mpHigh":"134"}},{"smiles":"C=2(C(=NC(OC1(=CC=CC(=C1)C(Cl)=O))=CN=2)C)","solvent":"CDCl3","nucleus":"1H","names":["3-[(6-methylpyrazin-2-yl)oxy]benzoyl","chloride"],"ocl":{"idCode":"fhiPb@MNPHDPdwJwrmrSoS@DP@P@@@","coordinates":"!BR@K~`Da}R@K~_|a}RKuH@gz?RGvH?Gz?RGuHo_y?R@H"},"jcampURL":"./jcamp/166753.jdx","meta":{"mw":248.66846,"mf":"C12H9N2O2Cl","em":248.035255,"unsaturation":9}},{"smiles":"S(N1(C=CC=C1))(C2(=CC=C(C=C2)Cl))(=O)=O","solvent":"CDCl3","nucleus":"1H","names":["1-[(4-chlorophenyl)sulfonyl]-1H-pyrrole","1-[(4-Chlorphenyl)-sulfonyl]-1H-pyrrol"],"ocl":{"idCode":"foA`a@EBdBHxDYEDeeHXeQegP@RuJP@@","coordinates":"!Bb@IH__z@rHIH`gy@R@I~oxc|?`@w?H`B?hA~`@"},"jcampURL":"./jcamp/166759.jdx","meta":{"mw":241.69752,"mf":"C10H8NO2ClS","em":240.996426,"unsaturation":null,"rn":"16851-83-5","mfcd":"MFCD00067753","mpLow":"116","mpHigh":"118"}},{"smiles":"C(=O)(CCC=1(C(O)=CC=CC=1))O","solvent":"DMSO","nucleus":"1H","names":["3-(2-hydroxyphenyl)propanoic","acid"],"ocl":{"idCode":"dcLL@@PTfuf]]ZhH@@@","coordinates":"!B?g}w?Tc}bHIH?_y?bOpw_Xa}ROuH@`"},"jcampURL":"./jcamp/166765.jdx","meta":{"mw":166.1754,"mf":"C9H10O3","em":166.062995,"unsaturation":5}},{"smiles":"C(C=1(C=C(N)C(=CC=1)N))(F)(F)F","solvent":"DMSO","nucleus":"1H","names":["4-(trifluoromethyl)benzene-1,2-diamine"],"ocl":{"idCode":"dcM@pItIAICICHiCDeBJuPAD@@","coordinates":"!B{sUx{UY?UtIWo_{@UxIWPi^}?lBWP`"},"jcampURL":"./jcamp/166771.jdx","meta":{"mw":176.14058,"mf":"C7H7N2F3","em":176.056132,"unsaturation":4}},{"smiles":"N1(=C(C(N)=NC=C1C)C)","solvent":"CDCl3","nucleus":"1H","names":["3,5-dimethylpyrazin-2-amine","3,5-Dimethylpyrazin-2-amin"],"ocl":{"idCode":"dig@@@xTifZn@bH@@","coordinates":"!BM?vH?_y?m?s~_xc|ROvw?P"},"jcampURL":"./jcamp/166777.jdx","meta":{"mw":123.15846,"mf":"C6H9N3","em":123.079647,"unsaturation":4,"rn":"91678-81-8","mfcd":"MFCD00107172","mpLow":"96"}},{"smiles":"C1(=C(C=CC(=C1)NN)C)(C).Cl","solvent":"DMSO","nucleus":"1H","names":["1-(3,4-dimethylphenyl)hydrazine","hydrochloride"],"ocl":{"idCode":"dmU@`HPHaAnUoah@J@@","coordinates":"!Benewo\\c}B@K~_|a}BGw~_p`BBGt"},"jcampURL":"./jcamp/166783.jdx","meta":{"mw":172.65822,"mf":"C8H13N2Cl","em":172.076725,"unsaturation":3}},{"smiles":"C1(=C(C(=O)Cl)C=CC=N1)(OC=2(C=CC(=CC=2)Cl))","solvent":"CDCl3","nucleus":"1H","names":["2-(4-chlorophenoxy)pyridine-3-carbonyl","chloride"],"ocl":{"idCode":"fhi`a@I\\BBH}DILkkKKTYYt@E@PR@@@","coordinates":"!BpR@w?NbbOdC^@B`b?dCH@ha}?hCH@m\\Bb@K~`I]}?l@"},"jcampURL":"./jcamp/166789.jdx","meta":{"mw":268.09858,"mf":"C12H7NO2Cl2","em":266.985383,"unsaturation":9}},{"smiles":"N1(C(C(F)(F)F)=CC(O)=N1)(C)","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-ol"],"ocl":{"idCode":"dmuHpJyPdDdLdLbdLTQzZjZi@@","coordinates":"!Bf\\@DU@|]Gqigd~U`Yzs~_w?~Tq`"},"jcampURL":"./jcamp/166795.jdx","meta":{"mw":166.1017,"mf":"C5H5N2OF3","em":166.035397,"unsaturation":3}},{"smiles":"C(=O)(CC1(=CC(OC)=CC=C1))OC","solvent":"CDCl3","nucleus":"1H","names":["methyl","2-(3-methoxyphenyl)acetate"],"ocl":{"idCode":"dklL@@QTfWe[gVj@H`@@","coordinates":"!Bod@w@lbBmsuH_\\`B?g}H?\\a}b@K~Ora}"},"jcampURL":"./jcamp/166801.jdx","meta":{"mw":180.20228,"mf":"C10H12O3","em":180.078645,"unsaturation":5}},{"smiles":"C3(OC2(=C1(C(CCC1)=C(C=C2)C)))(=NC=CC=C3N)","solvent":"CDCl3","nucleus":"1H","names":["2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]pyridin-3-amine"],"ocl":{"idCode":"fdeQ@@LBAdbbbTTRLQeXsoAh@HHBhH@@","coordinates":"!B?Ek}Vgpe?js}IWzl@ei}ZgqZ?UhAd?uZ?js~[Ote_w{}V`"},"jcampURL":"./jcamp/166807.jdx","meta":{"mw":240.30504,"mf":"C15H16N2O","em":240.126263,"unsaturation":9}},{"smiles":"S(C=1(C=CC(=CC=1)CCCCC))(=O)(=O)Cl","solvent":"CDCl3","nucleus":"1H","names":["4-pentylbenzene-1-sulfonyl","chloride"],"ocl":{"idCode":"do|DPDpHb@cHiCDeddafV@Bj`@@","coordinates":"!BbOp[ILPdROuH@oy?RGuHo_y?BOtH?OC}BOpH?P"},"jcampURL":"./jcamp/166813.jdx","meta":{"mw":246.7571,"mf":"C11H15O2ClS","em":246.048127,"unsaturation":null}},{"smiles":"N1(=C(C2(=CC=CC=C2(C=C1N)))Br)","solvent":"CDCl3","nucleus":"1H","names":["1-bromoisoquinolin-3-amine"],"ocl":{"idCode":"dcm@`DxLSHheEDcPkl@D@@@@","coordinates":"!Bm?rw_Wx@M?pw?DbBM{u~`Oy@_hBH@`"},"jcampURL":"./jcamp/166819.jdx","meta":{"mw":223.07258,"mf":"C9H7N2Br","em":221.979259,"unsaturation":7}},{"smiles":"S(C=1(C=CC(=CC=1)CCCC))(=O)(=O)Cl","solvent":"CDCl3","nucleus":"1H","names":["4-butylbenzene-1-sulfonyl","chloride","4-butylbenzene-1-sulfonyl chloride","4-Butylbenzol-1-sulfonsäurechlorid"],"ocl":{"idCode":"dg\\DPDpHb@cHiCDeddLrp@UP@@","coordinates":"!BBOqw?@c|RHNH@oy?RGvH__y?\\OtH?OA}\\Op"},"jcampURL":"./jcamp/166825.jdx","meta":{"mw":232.73022,"mf":"C10H13O2ClS","em":232.032477,"unsaturation":null,"rn":"54997-92-1","mfcd":"MFCD00173908","bpLow":"126","bpHigh":128,"bpPressure":0.6}},{"smiles":"N1(C2(CC(CC1CC2)=NO))(C).Cl","solvent":"DMSO","nucleus":"1H","names":["8-methyl-8-azabicyclo[3.2.1]octan-3-one","oxime","hydrochloride","8-methyl-8-azabicyclo[3.2.1]octan-3-one oxime hydrochloride","8-Methyl-8-azabicyclo[3.2.1]octan-3-on-oxim Hydrochlorid"],"ocl":{"idCode":"dcMH`DF@bDEYVWaeYjjj`@","coordinates":"!BtVgDk\\SRwNJvJ@C~hHFvJMp{ZcoDT`"},"jcampURL":"./jcamp/166831.jdx","meta":{"mw":190.6731,"mf":"C8H15N2OCl","em":190.08729,"unsaturation":2,"rn":"212079-30-6","mfcd":"MFCD01073570"}},{"smiles":"N1(=C(CCN(CC)CC)C=CC=C1)","solvent":"CDCl3","nucleus":"1H","names":["N,N-diethyl-N-[2-(2-pyridyl)ethyl]amine"],"ocl":{"idCode":"dkm@@@GIEDdUDjXBBjh@@","coordinates":"!Bu?rH?Ox@M?w~@Lc|m?pw?[_|?g|w_W]}"},"jcampURL":"./jcamp/166837.jdx","meta":{"mw":178.27792,"mf":"C11H18N2","em":178.146998,"unsaturation":4}},{"smiles":"N1(=C(CCNC)C=CC=C1)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-[2-(2-pyridyl)ethyl]amine"],"ocl":{"idCode":"deU@@@GIEDdUS@PU@@@","coordinates":"!BMpJH@ox@Mww~@D`BmpJw_S_|"},"jcampURL":"./jcamp/166843.jdx","meta":{"mw":136.19728,"mf":"C8H12N2","em":136.100048,"unsaturation":4}},{"smiles":"S1(C(=C(C(C(O)=O)=N1)Cl)Cl)","solvent":"DMSO","nucleus":"1H","names":["4,5-dichloroisothiazole-3-carboxylic","acid","4,5-dichloroisothiazole-3-carboxylic acid","4,5-Dichlorisothiazol-3-carbonsäure"],"ocl":{"idCode":"deVDpBFPbDBJbLbbTJaMSUL`@","coordinates":"!BGqigd~U`YzplFG?~TqcRtK|q"},"jcampURL":"./jcamp/166851.jdx","meta":{"mw":198.02894,"mf":"C4HNO2Cl2S","em":196.910503,"unsaturation":null,"rn":"131947-13-2","mfcd":"MFCD00186468","mpLow":"169"}},{"smiles":"C12(CC(=O)O)(CC3(CC(C1)CC(C2)C3))","solvent":"DMSO","nucleus":"1H","names":["2-(1-adamantyl)acetic","acid","2-(1-adamantyl)acetic acid","2-(1-Adamantyl)-essigsäure","1-Adamantanessigsäure"],"ocl":{"idCode":"fgA@`@@HR[ZUYeiQeVZjjjj`@@","coordinates":"!B_kcK\\eSruHtB_?yT[IU|hfpj{Jk~JHQE{ET"},"jcampURL":"./jcamp/166857.jdx","meta":{"mw":194.27292,"mf":"C12H18O2","em":194.13068,"unsaturation":4,"rn":"4942-47-6","mfcd":"MFCD00074728","mpLow":"138","mpHigh":"140"}},{"smiles":"N2(C=1(C(=CC=C(C=1)C)C(CC2(C)C)C))(CCO)","solvent":"CDCl3","nucleus":"1H","names":["2-(2,2,4,7-tetramethyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-ol","2-(2,2,4,7-Tetramethyl-1,2,3,4-tetrahydrochinolin-1-yl)-ethan-1-ol"],"ocl":{"idCode":"fhia@@L@rIJJJQQUHQkNjhJbBh@@","coordinates":"!BIuvgHoyPVBJgH`FPVItATCMZPW~XHb^bfJJXWPFPfIt"},"jcampURL":"./jcamp/166863.jdx","meta":{"mw":233.35362,"mf":"C15H23NO","em":233.177964,"unsaturation":5,"rn":"53817-44-0","mfcd":"MFCD00155229","mpLow":"97","mpHigh":"101"}},{"smiles":"N1(C(C(=S)NC1C2(=CC=CC=C2))(C)C)(O)","solvent":"DMSO","nucleus":"1H","names":["1-hydroxy-5,5-dimethyl-2-phenyltetrahydro-4H-imidazole-4-thione"],"ocl":{"idCode":"foAQB@DTd@HrJIRIFYHeKNZjj@B@@@","coordinates":"!B`bT@@_xS@QLBIWuZ_aLBIPDS?iO|v`He@bTBv`"},"jcampURL":"./jcamp/166869.jdx","meta":{"mw":222.31116,"mf":"C11H14N2OS","em":222.082683,"unsaturation":null}},{"smiles":"N(C1(=CC=CS1))C(OC(C)(C)C)=O","solvent":"DMSO","nucleus":"1H","names":["tert-butyl","N-(2-thienyl)carbamate"],"ocl":{"idCode":"dknD`LxPBLdTRLrdJjefjh@@","coordinates":"!BupsHSK?eJdCe@CmTIlAoi[mT{zTfpO\\b"},"jcampURL":"./jcamp/166875.jdx","meta":{"mw":199.27322,"mf":"C9H13NO2S","em":199.066699,"unsaturation":null}},{"smiles":"O1(C=C(C=C1)B(O)O)","solvent":"DMSO","nucleus":"1H","names":["3-furylboronic","acid"],"ocl":{"idCode":"daDL`@[jhDiWlJej`@","coordinates":"!ByrshKNj`yZASFG|qte@"},"jcampURL":"./jcamp/166881.jdx","meta":{"mw":111.8917,"mf":"C4H5O3B","em":112.033175,"unsaturation":null}},{"smiles":"C(C1(=CN=CN=C1))(=O)OC2(=C(C(=C(C(=C2F)F)F)F)F)","solvent":"CDCl3","nucleus":"1H","names":["pentafluorophenyl","pyrimidine-5-carboxylate","pentafluorophenyl pyrimidine-5-carboxylate","Pyrimidin-5-carbonsäurepentafluorphenylester"],"ocl":{"idCode":"fbuPb`HiuXD`RPYHBdERBSLw_mroIIsADQTp@@@@","coordinates":"!BRGw~ox`BMwuH_Wz@rGw~ot`BRHIH_TbB_hAH?T`B?g}H_Ta}?g|"},"jcampURL":"./jcamp/166887.jdx","meta":{"mw":290.14682,"mf":"C11H3N2O2F5","em":290.011468,"unsaturation":9,"rn":"921938-48-9","mfcd":"MFCD09702344","mpLow":"121","mpHigh":"123.5"}},{"smiles":"S1(C(C(=O)Cl)=NC=C1)","solvent":"CDCl3","nucleus":"1H","names":["1,3-thiazole-2-carbonyl","chloride","1,3-thiazole-2-carbonyl chloride","1,3-Thiazol-2-carbonylchlorid"],"ocl":{"idCode":"daFHPJPH``aInUnffd@@","coordinates":"!BABnYwv@ZFIOjXAbl@Ox"},"jcampURL":"./jcamp/166893.jdx","meta":{"mw":147.58488,"mf":"C4H2NOClS","em":146.954561,"unsaturation":null,"rn":"30216-57-0","mfcd":"MFCD06658970","mpLow":"54","mpHigh":"58"}},{"smiles":"S1(C=C(N=C1C2(=CC=CS2))C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["2-(2-thienyl)-1,3-thiazole-4-carboxylic","acid"],"ocl":{"idCode":"dk^DPLtpBFBDigeVriVfYjZP@","coordinates":"!BFJqgkNU`XFWjXAkoFBqSF@C~FEORtK|q"},"jcampURL":"./jcamp/166899.jdx","meta":{"mw":211.2647,"mf":"C8H5NO2S2","em":210.976169,"unsaturation":null}},{"smiles":"S1(C=2(C=CC=CC=2(C(=C1)Br)))","solvent":"CDCl3","nucleus":"1H","names":["3-bromo-1-benzothiophene"],"ocl":{"idCode":"det@P@qFBDfYWIafdHB@@","coordinates":"!BKF\\@?nV_za}TAAbSpIe@fURD"},"jcampURL":"./jcamp/166905.jdx","meta":{"mw":213.0977,"mf":"C8H5BrS","em":211.929531,"unsaturation":null}},{"smiles":"S2(C=C(N=C2(C1(=CC=CC=C1)))CN)","solvent":"CDCl3","nucleus":"1H","names":["(2-phenyl-1,3-thiazol-4-yl)methylamine"],"ocl":{"idCode":"dk]@`Lt@aJYyU\\iSidHH`@@","coordinates":"!BzBsgKNV`XNWjhHRTic}SFFCeXNU?LZX?"},"jcampURL":"./jcamp/166911.jdx","meta":{"mw":190.2694,"mf":"C10H10N2S","em":190.056468,"unsaturation":null}},{"smiles":"C=2(N1(C=CC=C1))(C=C(CN)C=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["3-(1H-pyrrol-1-yl)benzylamine"],"ocl":{"idCode":"dk]@@@OIHhddXVzUjAPJ`@@","coordinates":"!BMwuN`CAMMpK~_rBfuHPw_S]}?g|w@c]}"},"jcampURL":"./jcamp/166917.jdx","meta":{"mw":172.23028,"mf":"C11H12N2","em":172.100048,"unsaturation":7}},{"smiles":"S1(C(C(=O)O)=C(C=C1)N2(C=CC=C2))","solvent":"DMSO","nucleus":"1H","names":["3-(1H-pyrrol-1-yl)thiophene-2-carboxylic","acid"],"ocl":{"idCode":"dk^D`FxPBLdTRTtJrmNfYjV`@","coordinates":"!BYzpXkAi`{vUeXINXf]~{UG?~FnAexJ^l"},"jcampURL":"./jcamp/166923.jdx","meta":{"mw":193.22558,"mf":"C9H7NO2S","em":193.019749,"unsaturation":null}},{"smiles":"S1(C=2(N(C)N=C(C=2(C=C1(CO)))C))","solvent":"CDCl3","nucleus":"1H","names":["(1,3-dimethyl-1H-thieno[2,3-c]pyrazol-5-yl)methanol"],"ocl":{"idCode":"dcmH`LyPBLdTTTVIUtuKUUH@@","coordinates":"!BfJrgk@C~yV@ZXN}eFf@liy`ln}S~`@"},"jcampURL":"./jcamp/166929.jdx","meta":{"mw":182.2464,"mf":"C8H10N2OS","em":182.051383,"unsaturation":null}},{"smiles":"N1(C(CO)=CN=C1)(C)","solvent":"CDCl3","nucleus":"1H","names":["(1-methyl-1H-imidazol-5-yl)methanol"],"ocl":{"idCode":"daEH@LxDefZzijP@","coordinates":"!BABm`FabSzf@XkOy?@Ox"},"jcampURL":"./jcamp/166935.jdx","meta":{"mw":112.13152,"mf":"C5H8N2O","em":112.063663,"unsaturation":3}},{"smiles":"C=1(C=CC(=CC=1)C(=O)O)(C=2(C=CN(N=2)C))","solvent":"DMSO","nucleus":"1H","names":["4-(1-methyl-1H-pyrazol-3-yl)benzoic","acid","4-(1-methyl-1H-pyrazol-3-yl)benzoic acid","4-(1-Methyl-1H-pyrazol-3-yl)-benzoesäure"],"ocl":{"idCode":"foAP`@EF@aInUvUxHuf`@ffH@@","coordinates":"!B?h@w@d`BbGw~@D`BR@K~`D`BLDuN`MRDHJY@LP"},"jcampURL":"./jcamp/166941.jdx","meta":{"mw":202.2124,"mf":"C11H10N2O2","em":202.074228,"unsaturation":8,"rn":"915707-39-0","mfcd":"MFCD09702346","mpLow":"240","mpHigh":"242"}},{"smiles":"C1(=CC=C(C=C1)N)(C=2(C=CN(N=2)C))","solvent":"CDCl3","nucleus":"1H","names":["4-(1-methyl-1H-pyrazol-3-yl)aniline","4-(1-Methyl-1H-pyrazol-3-yl)-anilin"],"ocl":{"idCode":"dk_@@@`|dTTLrVqevZh@I@@","coordinates":"!BPAeqPHHHTd~w`mBRMpLA`K]BmxJA@G^B"},"jcampURL":"./jcamp/166947.jdx","meta":{"mw":173.21834,"mf":"C10H11N3","em":173.095297,"unsaturation":7,"rn":"916766-82-0","mfcd":"MFCD03407387","mpLow":"125","mpHigh":"132.5"}},{"smiles":"C1(=CC2(=CC=CC=C2(OC1)))(C(=S)N)","solvent":"DMSO","nucleus":"1H","names":["2H-chromene-3-carbothioamide"],"ocl":{"idCode":"dk^H`Dx@aInUm^GSZZ`@`@@","coordinates":"!B?g}w_Ta}b@K~_|a}bGw~_p`BB@OH@|`B"},"jcampURL":"./jcamp/166953.jdx","meta":{"mw":191.25346,"mf":"C10H9NOS","em":191.040484,"unsaturation":null}},{"smiles":"C=1(C2(=C(C=C(CO)C=1)C=CS2))","solvent":"CDCl3","nucleus":"1H","names":["1-benzothiophen-5-ylmethanol"],"ocl":{"idCode":"dmLH`E@HRfU}rnF`PJ`@@","coordinates":"!BgyjlF@D@M?wSfC^B]xJw_W\\Bmwt"},"jcampURL":"./jcamp/166959.jdx","meta":{"mw":164.22752,"mf":"C9H8OS","em":164.029585,"unsaturation":null}},{"smiles":"C=1(C2(=C(C(=CC=1)C=O)SC=C2))","solvent":"CDCl3","nucleus":"1H","names":["benzo[b]thiophene-7-carbaldehyde"],"ocl":{"idCode":"dmLH`E@HRfV]Jaf`RA`@@","coordinates":"!B{uklzK_}`XCSvG^Bomnw@ox@lwT"},"jcampURL":"./jcamp/166965.jdx","meta":{"mw":162.21164,"mf":"C9H6OS","em":162.013935,"unsaturation":null}},{"smiles":"C=2(C(I)=CC=C(N1(CCN(C(OC(C)(C)C)=O)CC1))C=2)","solvent":"CDCl3","nucleus":"1H","names":["tert-butyl","4-(4-iodophenyl)tetrahydro-1(2H)-pyrazinecarboxylate"],"ocl":{"idCode":"fbuPb@NF]xEXdrnrnvuQfcP@UUSUQ@@@","coordinates":"!Bb@IH_Wx@bDHH@gx@fCIH?[x@BHJH`gz@bDJ~@Hc}RHKH_Wy@P[|"},"jcampURL":"./jcamp/166971.jdx","meta":{"mw":388.24374,"mf":"C15H21N2O2I","em":388.064776,"unsaturation":6}},{"smiles":"C1(CN(CCC1)C2(=CC=CC(=C2)B3(OC(C(O3)(C)C)(C)C)))","solvent":"CDCl3","nucleus":"1H","names":["1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine","1-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-phenyl)-piperidin"],"ocl":{"idCode":"fj}`b@G@Xb`rQRJJVEJZYKCK^rVjjh@bjh`@@","coordinates":"!Bv}RHPmJp@u\\woNd`r@OkqCh`bHHAo|`CRHLH``E?_`CH?TaBRDJH@p"},"jcampURL":"./jcamp/166977.jdx","meta":{"mw":287.20944,"mf":"C17H26NO2B","em":287.205659,"unsaturation":null,"rn":"852227-97-5","mfcd":"MFCD07368528","mpLow":"156","mpHigh":"157"}},{"smiles":"C=2(C=C(C1(=CC=CO1))ON=2)(CN)","solvent":"CDCl3","nucleus":"1H","names":["[5-(2-furyl)isoxazol-3-yl]methylamine"],"ocl":{"idCode":"dcmD@HdNReem\\i]iffjP@","coordinates":"!Bi|sh[Fk`xATehAOhzFrZGw?QfML@PP"},"jcampURL":"./jcamp/166983.jdx","meta":{"mw":164.16352,"mf":"C8H8N2O2","em":164.058578,"unsaturation":6}},{"smiles":"N1(CCN(CC1)C2(=CC=CC=C2C(O)=O))(C)","solvent":"DMSO","nucleus":"1H","names":["2-(4-methylpiperazin-1-yl)benzoic","acid","2-(4-methylpiperazin-1-yl)benzoic acid","2-(4-Methylpiperazin-1-yl)-benzoesäure"],"ocl":{"idCode":"f`qP`@FN@aInYYwqZlyhHJJh`@@","coordinates":"!BM{tw@oz?rGtw_Tc|_k|Aota}?`@w?T`BROs~@H`B"},"jcampURL":"./jcamp/166989.jdx","meta":{"mw":220.27104,"mf":"C12H16N2O2","em":220.121178,"unsaturation":6,"rn":"159589-70-5","mfcd":"MFCD01788118","mpLow":"67","mpHigh":"72"}},{"smiles":"C=2(C=CC(C(=O)OC1(=C(C(=C(C(=C1F)F)F)F)F))=CC=2C3(=NC=CS3))","solvent":"CDCl3","nucleus":"1H","names":["pentafluorophenyl","3-(1,3-thiazol-2-yl)benzoate","pentafluorophenyl 3-(1,3-thiazol-2-yl)benzoate","3-(1,3-Thiazol-2-yl)-benzoesäurepentafluorphenylester"],"ocl":{"idCode":"fi{`a`LFl@HcHYdJrGY@\\adbbtrTtJbbffvJRtUmL`DMADQT@@@","coordinates":"!BLT@`fS@rMpHBRC]}?h@w@m\\BMwu~@Oz?MpHw__z?upIH_S]}_h@wo_z?MpHw?C^}"},"jcampURL":"./jcamp/166995.jdx","meta":{"mw":371.28464,"mf":"C16H6NO2F5S","em":371.003939,"unsaturation":null,"rn":"926921-55-3","mfcd":"MFCD09702355","mpLow":"68.5","mpHigh":"69.5"}},{"smiles":"C=1(C=CC=2(N(CCN(C=2(C=1))C)C))(CN)","solvent":"CDCl3","nucleus":"1H","names":["(1,4-dimethyl-1,2,3,4-tetrahydroquinoxalin-6-yl)methylamine"],"ocl":{"idCode":"dg@@@z|dbbtVRK]NuAPQT@@","coordinates":"!BM?vH?_z@?g~w@oy?RGtw?S]}?k~w@k\\Bmwt"},"jcampURL":"./jcamp/167001.jdx","meta":{"mw":191.27698,"mf":"C11H17N3","em":191.142247,"unsaturation":5}},{"smiles":"C=2(C=C1(N(CCN(C1=CC=2C#N)C)C))","solvent":"CDCl3","nucleus":"1H","names":["1,4-dimethyl-1,2,3,4-tetrahydroquinoxaline-6-carbonitrile","1,4-Dimethyl-1,2,3,4-tetrahydrochinoxalin-6-carbonitril"],"ocl":{"idCode":"dg@@@{Tee[evGSx@bjb@@","coordinates":"!BMxKW@m]}?d@w`m\\BM{u~`K\\B_c|w?Gx@oh@"},"jcampURL":"./jcamp/167006.jdx","meta":{"mw":187.24522,"mf":"C11H13N3","em":187.110947,"unsaturation":7,"rn":"857283-87-5","mfcd":"MFCD09702356","mpLow":"80","mpHigh":"82"}},{"smiles":"C=1(C=C(C=NC=1)C2(=CC(=CC=C2)C(=O)O))","solvent":"DMSO","nucleus":"1H","names":["3-pyrid-3-ylbenzoic","acid","3-pyrid-3-ylbenzoic acid","3-Pyrid-3-ylbenzoesäure"],"ocl":{"idCode":"foA``@C@PdwJwZ|eYsPA@@@@@","coordinates":"!B?k|w_Ta}R@K~ota}bGuH@gx??`AH_X`BR@IH_P"},"jcampURL":"./jcamp/167012.jdx","meta":{"mw":199.20846,"mf":"C12H9NO2","em":199.063329,"unsaturation":9,"rn":"4385-77-7","mfcd":"MFCD03426512","mpLow":"202","mpHigh":"206"}},{"smiles":"C=1(C=CC=2(N(C=CC=2(C=1))C))(N=C=O)","solvent":"CDCl3","nucleus":"1H","names":["5-isocyanato-1-methyl-1H-indole","5-Isocyanat-1-methyl-1H-indol"],"ocl":{"idCode":"dk]H@DTDeYVuxUuX@JX`@","coordinates":"!BRGuH@da}rOs~ota}RGw~_vCjXFTlYqko"},"jcampURL":"./jcamp/167018.jdx","meta":{"mw":172.18652,"mf":"C10H8N2O","em":172.063663,"unsaturation":8,"rn":"884507-16-8","mfcd":"MFCD09702358","mpLow":"42.5","mpHigh":"44.5"}},{"smiles":"C1(=CC(=NN1C)C#N)","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-1H-pyrazole-3-carbonitrile"],"ocl":{"idCode":"daG@@@rdeeZ[ff`@","coordinates":"!B`GYLI|V_@CyhXriowg|"},"jcampURL":"./jcamp/167024.jdx","meta":{"mw":107.1157,"mf":"C5H5N3","em":107.048347,"unsaturation":5}},{"smiles":"O3(CCC(OC=2(C=CC=CC=2(C(=O)OC1(=C(C(=C(C(=C1F)F)F)F)F))))CC3)","solvent":"CDCl3","nucleus":"1H","names":["pentafluorophenyl","2-(tetrahydro-2H-pyran-4-yloxy)benzoate","pentafluorophenyl 2-(tetrahydro-2H-pyran-4-yloxy)benzoate","2-(Tetrahydro-2H-pyran-4-yloxy)-benzoesäurepentafluorphenylester"],"ocl":{"idCode":"fmw@R`MVblD`RPYHBdERBSLw_msJ}krVZsWADQTpPQUPP@@","coordinates":"!B?g~H?[_}b@K~_s_|?g~H?[]}Mww~_xc}b@K~_xa}mwvH@oz??g~H_[_}bHK~_tb}bOw~_p"},"jcampURL":"./jcamp/167030.jdx","meta":{"mw":388.28722,"mf":"C18H13O4F5","em":388.0734,"unsaturation":10,"rn":"926921-58-6","mfcd":"MFCD09702365","mpLow":"62","mpHigh":"64"}},{"smiles":"C=2(OC1(CCOCC1))(C=CC(=CC=2)I)","solvent":"CDCl3","nucleus":"1H","names":["4-(4-iodophenoxy)tetrahydropyran","4-(4-Iodphenoxy)-tetrahydropyran"],"ocl":{"idCode":"dg|D`NlJqIe]YVfNx@Jjh`@","coordinates":"!BRGvH@oy?RGuH__z?RGuH@hc}?dAH@h`B_h@"},"jcampURL":"./jcamp/167036.jdx","meta":{"mw":304.12222,"mf":"C11H13O2I","em":303.996028,"unsaturation":5,"rn":"144808-72-0","mfcd":"MFCD09064966","mpLow":"88.5","mpHigh":"89.5"}},{"smiles":"C=1(C=CC(=CC=1)CN)(OC2(CCOCC2))","solvent":"CDCl3","nucleus":"1H","names":["[4-(tetrahydropyran-4-yloxy)phenyl]methylamine","[4-(Tetrahydropyran-4-yloxy)-phenyl]-methylamin"],"ocl":{"idCode":"foA``@G@XeJzrndihuUT@EP@@","coordinates":"!B@W~w?C]}mwvw?K]}mpK~@C]}mpJw@k]}mpJw?P"},"jcampURL":"./jcamp/167042.jdx","meta":{"mw":207.27198,"mf":"C12H17NO2","em":207.125929,"unsaturation":5,"rn":"864266-61-5","mfcd":"MFCD09064967","mpLow":"41.5","mpHigh":"43.5"}},{"smiles":"C1(C(CCOC1)OC=2(C=CC(=CC=2)CNC))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-4-(tetrahydropyran-4-yloxy)benzylamine","N-Methyl-4-(tetrahydropyran-4-yloxy)benzylamin"],"ocl":{"idCode":"f`q``@G@XeJzrniJZMUU@AU@@@","coordinates":"!B]rK^ou^CUxL~o{]}MpHw__x@mpHw@ox@MpHw_S\\B"},"jcampURL":"./jcamp/167048.jdx","meta":{"mw":221.29886,"mf":"C13H19NO2","em":221.141579,"unsaturation":5,"rn":"898289-40-2","mfcd":"MFCD09702369","bpLow":"170","bpPressure":0.3}},{"smiles":"C1(=CN=C(C#N)C=C1)(N2(CCCC2))","solvent":"CDCl3","nucleus":"1H","names":["5-pyrrolidin-1-ylpyridine-2-carbonitrile","5-Pyrrolidin-1-ylpyridin-2-carbonitril"],"ocl":{"idCode":"dk_@@@pTee]e[mO`@jh`@","coordinates":"!BeGIH?Da}_`BH@lbB?hAH@k[@\\Nw@eaSD"},"jcampURL":"./jcamp/167054.jdx","meta":{"mw":173.21834,"mf":"C10H11N3","em":173.095297,"unsaturation":7,"rn":"160017-09-4","mfcd":"MFCD09702372","mpLow":"106","mpHigh":"108.5"}},{"smiles":"C2(C=1(C=CC(C=O)=CC=1))(=CC=CO2)","solvent":"CDCl3","nucleus":"1H","names":["4-(2-furyl)benzaldehyde","4-(2-Furyl)-benzaldehyd"],"ocl":{"idCode":"dk\\D@@eIYWYV{SX@JZD@@","coordinates":"!BRGvH?Hc}_`AH?HbB@XAH@mCMShATaLBf"},"jcampURL":"./jcamp/167072.jdx","meta":{"mw":172.18252,"mf":"C11H8O2","em":172.05243,"unsaturation":8,"rn":"60456-77-1","mfcd":"MFCD03030050","mpLow":"85","mpHigh":"87"}},{"smiles":"C2(C=1(C=CC(C(=O)CBr)=CC=1))(=CC=CO2)","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-1-[4-(2-furyl)phenyl]ethanone","2-Brom-1-[4-(2-furyl)-phenyl]-ethanon"],"ocl":{"idCode":"foA@b@LZAbIK\\klhiV]S@ASP`@@","coordinates":"!Bb@JH?_z?bOrH?Wx@ROrH``F@R@KPsTz@UHS@i`"},"jcampURL":"./jcamp/167078.jdx","meta":{"mw":265.10546,"mf":"C12H9O2Br","em":263.978591,"unsaturation":8,"rn":"868755-47-9","mfcd":"MFCD08435854","mpLow":"85","mpHigh":"88"}},{"smiles":"C2(C=1(C=CC(N=C=O)=CC=1))(=CC=CO2)","solvent":"CDCl3","nucleus":"1H","names":["2-(4-isocyanatophenyl)furan"],"ocl":{"idCode":"dg~D@DATeYWY^D{V@Bfa@@","coordinates":"!BR@JH_Xc|bOu~@Dc|bHHA`D`BtLuN`ERDpJX"},"jcampURL":"./jcamp/167084.jdx","meta":{"mw":185.18158,"mf":"C11H7NO2","em":185.047679,"unsaturation":9}},{"smiles":"C2(C=1(C=CC(CO)=CC=1))(=CC=CO2)","solvent":"CDCl3","nucleus":"1H","names":["[4-(2-furyl)phenyl]methanol","[4-(2-Furyl)-phenyl]-methanol"],"ocl":{"idCode":"dk\\D@@OIEDhTlbjUjT@J`@@","coordinates":"!BK}ITaK]}ShC}BGy?M?rw?W]}]?rw?[_|"},"jcampURL":"./jcamp/167090.jdx","meta":{"mw":174.1984,"mf":"C11H10O2","em":174.06808,"unsaturation":7,"rn":"17920-85-3","mfcd":"MFCD06203036","mpLow":"85","mpHigh":"86"}},{"smiles":"C2(C=1(C=CC(Br)=CC=1))(=CC=CO2)","solvent":"CDCl3","nucleus":"1H","names":["2-(4-bromophenyl)furan","2-(4-Bromphenyl)-furan"],"ocl":{"idCode":"dclH`ACDRYWYZY]`@ihP@","coordinates":"!BbOrH?Wx@ROrH``F@R@KPsTz@UHS@i`"},"jcampURL":"./jcamp/167096.jdx","meta":{"mw":223.06858,"mf":"C10H7OBr","em":221.968026,"unsaturation":7,"rn":"14297-34-8","mfcd":"MFCD07775614","mpLow":"83","mpHigh":"84"}},{"smiles":"C2(C=1(C=CC(CN)=CC=1))(=CC=CO2)","solvent":"CDCl3","nucleus":"1H","names":["[4-(2-furyl)phenyl]methylamine"],"ocl":{"idCode":"dk^H@CCIEDhTlbjUjT@J`@@","coordinates":"!BK}ITaK]}ShC}BGy?M?rw?W]}]?rw?[_|"},"jcampURL":"./jcamp/167102.jdx","meta":{"mw":173.21434,"mf":"C11H11NO","em":173.084064,"unsaturation":7}},{"smiles":"C2(C=1(C=CC(N)=CC=1))(=CC=CO2)","solvent":"CDCl3","nucleus":"1H","names":["4-(2-furyl)aniline"],"ocl":{"idCode":"dcnH@MCIEDhTlURmR`AP@@","coordinates":"!BK}ITaK]}ShC}BGy?M?rw?W]}]?rw?P"},"jcampURL":"./jcamp/167108.jdx","meta":{"mw":159.18746,"mf":"C10H9NO","em":159.068414,"unsaturation":7}},{"smiles":"C2(C=1(C=CC(C#N)=CC=1))(=CC=CO2)","solvent":"CDCl3","nucleus":"1H","names":["4-(2-furyl)benzonitrile"],"ocl":{"idCode":"dk^H@CCIEDhTlbjUjT@K`@@","coordinates":"!BK}ITaK]}ShC}BGy?M?rw?W]}]?rw?[]}"},"jcampURL":"./jcamp/167114.jdx","meta":{"mw":169.18258,"mf":"C11H7NO","em":169.052764,"unsaturation":9}},{"smiles":"C=1(OC=CC=1)(C=2(C=CC(=CC=2)B3(OC(C(O3)(C)C)(C)C)))","solvent":"CDCl3","nucleus":"1H","names":["2-[4-(2-furyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane","2-[4-(2-Furyl)-phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolan"],"ocl":{"idCode":"fbmAb@@Fmj`rQQJEKJIJJDiISoUJ@EUUTP@@","coordinates":"!BK}ITaK]}ShC}BGy?M?rw?W]}]?rw?R?RL[|k^s}Y~RB_ARR[fyl"},"jcampURL":"./jcamp/167120.jdx","meta":{"mw":270.13486,"mf":"C16H19O3B","em":270.142725,"unsaturation":null,"rn":"868755-79-7","mfcd":"MFCD08435855","mpLow":"61","mpHigh":"65"}},{"smiles":"C2(C=1(C=CC(CNC)=CC=1))(=CC=CO2)","solvent":"CDCl3","nucleus":"1H","names":["N-[4-(2-furyl)benzyl]-N-methylamine","N-[4-(2-Furyl)-benzyl]-N-methylamin"],"ocl":{"idCode":"dg~H@CCIEDhTldURmR`AU@@@","coordinates":"!BK}ITaK]}ShC}BGy?M?rw?W]}]?rw?[_|mwt"},"jcampURL":"./jcamp/167126.jdx","meta":{"mw":187.24122,"mf":"C12H13NO","em":187.099714,"unsaturation":7,"rn":"859850-67-2","mfcd":"MFCD08060507"}},{"smiles":"O1(N=C(N=C1C)C2(=CC=C(C=C2)N))","solvent":"CDCl3","nucleus":"1H","names":["4-(5-methyl-1,2,4-oxadiazol-3-yl)aniline"],"ocl":{"idCode":"dk_H@HHprQJHqI[BWZV`@h@@","coordinates":"!BOvfB]?E?Zsn@|W\\}M{rAow\\}}suA_w\\}"},"jcampURL":"./jcamp/167132.jdx","ranges":[{"from":2.5700000000000003,"to":2.67,"integration":3,"signals":[{"delta":2.62,"nbAtoms":3,"multiplicity":"s","atoms":[13,14,15],"diaIDs":["dgH`NE]BYrJJIQIJmNgA@qSD@Ota@QJh","dgH`Be]BYRYg^W[mNB@ffH@_iB@bUP"]}]},{"from":6.669137500000001,"to":6.7908625,"integration":2,"signals":[{"delta":6.73,"nbAtoms":2,"multiplicity":"d","atoms":[18,19],"diaIDs":["dgH`Bj|BYRVWYWimNij@BP@_iB@bUP"],"js":[{"coupling":8.69,"multiplicity":"d"}]}]},{"from":7.7991375000000005,"to":7.9208625,"integration":2,"signals":[{"delta":7.86,"nbAtoms":2,"multiplicity":"d","atoms":[16,17],"diaIDs":["dgH`NE]BYrJJIQIJmNgA@qSD@Ota@QJh","dgH`Bj|BYRVWYWimNij@BP@_iB@bUP"],"js":[{"coupling":8.69,"multiplicity":"d"}]}]}],"meta":{"mw":175.19046,"mf":"C9H9N3O","em":175.074562,"unsaturation":7}},{"smiles":"C=2(C=C(C1(=CC=CO1))ON=2)(C=O)","solvent":"CDCl3","nucleus":"1H","names":["5-(2-furyl)isoxazole-3-carbaldehyde"],"ocl":{"idCode":"dcnL@LBaRVWYZY]YiijP@","coordinates":"!B@LylyqWo@HEXtuj_xAWh[Ih_VML@PP"},"jcampURL":"./jcamp/167138.jdx","ranges":[{"from":6.523475,"to":6.636525,"integration":1,"signals":[{"delta":6.58,"nbAtoms":1,"multiplicity":"dd","atoms":[16],"diaIDs":["dk^L`IScBYRYWetjeZZijU@GzP`HeT"],"js":[{"coupling":3.48,"multiplicity":"d"},{"coupling":1.74,"multiplicity":"d"}]}]},{"from":6.74,"to":6.84,"integration":1,"signals":[{"delta":6.79,"nbAtoms":1,"multiplicity":"s","atoms":[13],"diaIDs":["dk^L`BQiBYR[evUntyfffi@GzP`HeT"]}]},{"from":6.9552499999999995,"to":7.06475,"integration":1,"signals":[{"delta":7.01,"nbAtoms":1,"multiplicity":"dd","atoms":[14],"diaIDs":["dk^L`IKcBYRYgmtfeYjYjY@GzP`HeT"],"js":[{"coupling":0.32,"multiplicity":"d"},{"coupling":3.48,"multiplicity":"d"}]}]},{"from":7.5370375,"to":7.642962499999999,"integration":1,"signals":[{"delta":7.59,"nbAtoms":1,"multiplicity":"dd","atoms":[15],"diaIDs":["dk^L`IKcBYRY]etjeYiijY@GzP`HeT"],"js":[{"coupling":0.63,"multiplicity":"d"},{"coupling":1.74,"multiplicity":"d"}]}]},{"from":10.12,"to":10.22,"integration":1,"signals":[{"delta":10.17,"nbAtoms":1,"multiplicity":"s","atoms":[12],"diaIDs":["dk^L`FHUBYRYf{TftyjZVi@GzP`HeT"]}]}],"meta":{"mw":163.1317,"mf":"C8H5NO3","em":163.026944,"unsaturation":7}},{"smiles":"C=2(C=C(C1(=CC=CO1))ON=2)(CNC)","solvent":"CDCl3","nucleus":"1H","names":["N-{[5-(2-furyl)isoxazol-3-yl]methyl}-N-methylamine"],"ocl":{"idCode":"dk]D@HdNReemWJWZYiji@@","coordinates":"!Bi|sh[Fk`xATehAOhzFrZGw?QfML@PQOh"},"jcampURL":"./jcamp/167144.jdx","ranges":[{"from":2.4200000000000004,"to":2.52,"integration":3,"signals":[{"delta":2.47,"nbAtoms":3,"multiplicity":"s","atoms":[20,21,22],"diaIDs":["dg}D`DkeBYRUY]exSnjZZZd@_iB@bUP"]}]},{"from":3.8000000000000003,"to":3.9,"integration":2,"signals":[{"delta":3.85,"nbAtoms":2,"multiplicity":"s","atoms":[14,15],"diaIDs":["dg}D`DkeBYRY[]exSnjZZZfHhA~dHBIU@"]}]},{"from":6.38,"to":6.5665249999999995,"integration":2,"signals":[{"delta":6.43,"nbAtoms":1,"multiplicity":"s","atoms":[13],"diaIDs":["dg}D`FTaBYRYf{UImNZffjd@_iB@bUP"]},{"delta":6.51,"nbAtoms":1,"multiplicity":"dd","atoms":[19],"diaIDs":["dg}D`HkeBYRYy]exSnjZZZd@_iB@bUP"],"js":[{"coupling":1.74,"multiplicity":"d"},{"coupling":3.48,"multiplicity":"d"}]}]},{"from":6.81565,"to":6.9243500000000004,"integration":1,"signals":[{"delta":6.87,"nbAtoms":1,"multiplicity":"d","atoms":[16],"diaIDs":["dg}D`ILnBYRYgmuIiVZfZjd@_iB@bUP"],"js":[{"coupling":3.48,"multiplicity":"d"}]}]},{"from":7.4570375,"to":7.562962499999999,"integration":1,"signals":[{"delta":7.51,"nbAtoms":1,"multiplicity":"dd","atoms":[18],"diaIDs":["dg}D`IMNBYRYWeuJiVfjZjT@_iB@bUP"],"js":[{"coupling":1.74,"multiplicity":"d"},{"coupling":0.63,"multiplicity":"d"}]}]}],"meta":{"mw":178.1904,"mf":"C9H10N2O2","em":178.074228,"unsaturation":6}},{"smiles":"C1(=CC=C(C(=C1)Br)C2(=CC=CS2))","solvent":"CDCl3","nucleus":"1H","names":["2-(2-bromophenyl)thiophene","2-(2-Bromphenyl)-thiophen"],"ocl":{"idCode":"dcl@P@qNBDfYYuiWXHIJD@@","coordinates":"!B?g~H@{^}bHJA_pF?LLtN`G^}eDS@Y`"},"jcampURL":"./jcamp/167150.jdx","meta":{"mw":239.13558,"mf":"C10H7BrS","em":237.945181,"unsaturation":null,"rn":"106851-53-0","mfcd":"MFCD06797480"}},{"smiles":"C=2(C=CC(N1(CCN(CC1)C))=CC=2N)","solvent":"CDCl3","nucleus":"1H","names":["3-(4-methylpiperazin-1-yl)aniline","3-(4-Methylpiperazin-1-yl)-anilin"],"ocl":{"idCode":"dg@@@WTjYU^~VSjB`hh@@","coordinates":"!BM{w~`La}MxK~_|bBr@HwoS^}rKtw@oz?R@H"},"jcampURL":"./jcamp/167156.jdx","meta":{"mw":191.27698,"mf":"C11H17N3","em":191.142247,"unsaturation":5,"rn":"148546-99-0","mfcd":"MFCD08435857","mpLow":"98","mpHigh":"99"}},{"smiles":"C=2(C=CC(N1(CCN(CC1)C))=CC=2[N+](=O)[O-])","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-4-(3-nitrophenyl)piperazine","1-Methyl-4-(3-nitrophenyl)-piperazin"],"ocl":{"idCode":"f`qp`BHB\\ADIQrS\\k]k|eYsPAEUQ@@@","coordinates":"!BR@K~`Da}r@K~ota}rGuH@oy??hCH?TbBr@KHoT`B"},"jcampURL":"./jcamp/167162.jdx","meta":{"mw":221.2591,"mf":"C11H15N3O2","em":221.116427,"unsaturation":6,"rn":"148546-97-8","mfcd":"MFCD08435858","mpLow":"60","mpHigh":"62"}},{"smiles":"C2(=CC(=NC(N1(CCCC1))=C2)C=O)","solvent":"CDCl3","nucleus":"1H","names":["6-pyrrolidin-1-ylpyridine-2-carbaldehyde","6-Pyrrolidin-1-ylpyridin-2-carboxaldehyd"],"ocl":{"idCode":"dk]H@LxDee[mX]M`BJh`@","coordinates":"!BrHLHPdbCO`Cp`oABR@N~@By?tGK@NSS{"},"jcampURL":"./jcamp/167168.jdx","ranges":[{"from":1.99,"to":2.09,"integration":4,"signals":[{"delta":2.04,"nbAtoms":4,"multiplicity":"m","atoms":[21,22,23,24],"diaIDs":["dg}H`Bzpf\\bbRtRTITnuU@ALQE@Ota@QJh","dg}H`Dzpf\\bbbTJTMLnuU@ALQE@Ota@QJh","dg}H`BE@fTfyV{^d{f@Hjb@GzP`HeT"]}]},{"from":3.47,"to":3.57,"integration":4,"signals":[{"delta":3.52,"nbAtoms":4,"multiplicity":"m","atoms":[17,18,19,20],"diaIDs":["dg}H`Dzpf\\bbbTJTMLnuU@ALQE@Ota@QJh","dg}H`Bzpf\\bbRtRTITnuU@ALQE@Ota@QJh"]}]},{"from":6.51,"to":6.609999999999999,"integration":1,"signals":[{"delta":6.56,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":7.1309125,"to":7.249087500000001,"integration":1,"signals":[{"delta":7.19,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":7.27,"multiplicity":"d"}]}]},{"from":7.51,"to":7.609999999999999,"integration":1,"signals":[{"delta":7.56,"nbAtoms":1,"multiplicity":"m","atoms":[15],"diaIDs":["dg}H`BjpfTfYVuV{S`HJjR@GzP`HeT"]}]},{"from":9.8594125,"to":9.9605875,"integration":1,"signals":[{"delta":9.91,"nbAtoms":1,"multiplicity":"d","atoms":[13],"diaIDs":["dg}H`F{PfTfUgeZX{`@jfb@GzP`HeT"],"js":[{"coupling":0.47,"multiplicity":"d"}]}]}],"meta":{"mw":176.21828,"mf":"C10H12N2O","em":176.094963,"unsaturation":6,"rn":"230618-24-3","mfcd":"MFCD08435859","mpLow":"63","mpHigh":"65"}},{"smiles":"C=1(C=C(N=C(C=1)Br)N2(CCCC2))","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-6-pyrrolidin-1-ylpyridine","2-Brom-6-pyrrolidin-1-ylpyridin"],"ocl":{"idCode":"dcm@`DXLQIe[mkev@Hjb@@","coordinates":"!BBHIH@{x@B@HH`dc}_`CNo}@rpEeT^p"},"jcampURL":"./jcamp/167174.jdx","meta":{"mw":227.10434,"mf":"C9H11N2Br","em":226.010559,"unsaturation":5,"rn":"230618-41-4","mfcd":"MFCD08271892","mpLow":"86","mpHigh":"88"}},{"smiles":"C=1(C=C(N=C(C=1)C(O)=O)N2(CCCCC2))","solvent":"DMSO","nucleus":"1H","names":["6-piperidinopyridine-2-carboxylic","acid","6-piperidinopyridine-2-carboxylic acid","6-Piperidinopyridin-2-carbonsäure"],"ocl":{"idCode":"foAP`@BB@aInUnuyJsf`BJjH@@","coordinates":"!Bo`@w_@bBRHN~@@bBBHIH@{x@`W~H`l`CRHLHP`"},"jcampURL":"./jcamp/167180.jdx","meta":{"mw":206.24416,"mf":"C11H14N2O2","em":206.105528,"unsaturation":6,"rn":"868755-50-4","mfcd":"MFCD08435860","mpLow":"98","mpHigh":"101"}},{"smiles":"C=1(C=C(N=C(C=1)C(O)=O)N2(CCOCC2))","solvent":"DMSO","nucleus":"1H","names":["6-morpholinopyridine-2-carboxylic","acid","6-morpholinopyridine-2-carboxylic acid","6-Morpholinopyridin-2-carbonsäure"],"ocl":{"idCode":"foAQ`@BB@arS\\k]krUgM@DUTP@@","coordinates":"!Bw`CWOOCBrDO^@OAB|LKHPsx@pW|HPlbCrDOpp`"},"jcampURL":"./jcamp/167186.jdx","meta":{"mw":208.21628,"mf":"C10H12N2O3","em":208.084793,"unsaturation":6,"rn":"554405-17-3","mfcd":"MFCD03965867","mpLow":"127","mpHigh":"129"}},{"smiles":"C1(=CC(=NC(=C1)N2(CCOCC2))C=O)","solvent":"CDCl3","nucleus":"1H","names":["6-morpholinopyridine-2-carbaldehyde","6-Morpholinopyridin-2-carboxaldehyd"],"ocl":{"idCode":"dg}D@LxKRVUnuXSm`BJjH@@","coordinates":"!BbKuH?@a}@PBH_Hc|BKvA@Gy?RGrHoPa}ROp"},"jcampURL":"./jcamp/167192.jdx","meta":{"mw":192.21728,"mf":"C10H12N2O2","em":192.089878,"unsaturation":6,"rn":"857283-88-6","mfcd":"MFCD08271893","mpLow":"93","mpHigh":"95"}},{"smiles":"C=1(C=C(N=C(C=1)N=C=O)N2(CCOCC2))","solvent":"CDCl3","nucleus":"1H","names":["4-(6-isocyanatopyrid-2-yl)morpholine"],"ocl":{"idCode":"foAp`@DDDArRlk]krUgK@DUTP@@","coordinates":"!BbHIH?XbBb@M~@@`BBHIH?Wx@@W~H@dc}b@LH``"},"jcampURL":"./jcamp/167198.jdx","meta":{"mw":205.21634,"mf":"C10H11N3O2","em":205.085127,"unsaturation":7}},{"smiles":"C1(=CC(=NC(=C1)N2(CCOCC2))CN)","solvent":"CDCl3","nucleus":"1H","names":["(6-morpholinopyrid-2-yl)methylamine","(6-Morpholinopyrid-2-yl)-methylamin"],"ocl":{"idCode":"dgH@JzprQIYQIPeR{UT@EP@@","coordinates":"!B]sv~@M]|M{r~@C]|]{v~@C^|Mwr~@G\\}Mwp"},"jcampURL":"./jcamp/167204.jdx","ranges":[{"from":1.5799999999999998,"to":1.68,"integration":2,"signals":[{"delta":1.63,"nbAtoms":2,"multiplicity":"s","atoms":[27,28],"diaIDs":["foAqB@HDDxDrdkJwZ|eYuPAEUD@C}HHADj`"]}]},{"from":3.46,"to":3.5599999999999996,"integration":4,"signals":[{"delta":3.51,"nbAtoms":4,"multiplicity":"m","atoms":[18,19,20,21],"diaIDs":["foAqB@D\\\\pDsdTTRbrtKIZMUTDATPaPA~dD@bUP","foAqB@JB\\`DsdTRRtRTMFZMUU@ATPaPA~dD@bUP"]}]},{"from":3.75,"to":3.8699999999999997,"integration":6,"signals":[{"delta":3.8,"nbAtoms":2,"multiplicity":"s","atoms":[25,26],"diaIDs":["foAqB@DDDxDrdwJwZ|eYuPAEUEBE@GzPPBIU@"]},{"delta":3.82,"nbAtoms":4,"multiplicity":"m","atoms":[14,15,16,17],"diaIDs":["foAqB@F\\txDrdrl|ktYYt@EUUD@C}HHADj`","foAqB@BBdxDrdsJJlyYtAAUUD@C}HHADj`","foAqB@BTlxDrdsJvjlxYtAAUUD@C}HHADj`","foAqB@D\\\\pDsdTTRbrtKIZMUTDATPaPA~dD@bUP"]}]},{"from":6.4295375,"to":6.6590875,"integration":2,"signals":[{"delta":6.49,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":8.37,"multiplicity":"d"}]},{"delta":6.6,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":7.27,"multiplicity":"d"}]}]},{"from":7.380262500000001,"to":7.5197375,"integration":1,"signals":[{"delta":7.45,"nbAtoms":1,"multiplicity":"dd","atoms":[23],"diaIDs":["foAqB@D\\\\pDsdTTRbrtKIZMUTDATPaPA~dD@bUP"],"js":[{"coupling":8.37,"multiplicity":"d"},{"coupling":7.42,"multiplicity":"d"}]}]}],"meta":{"mw":193.2491,"mf":"C10H15N3O","em":193.121512,"unsaturation":5,"rn":"868755-52-6","mfcd":"MFCD08435862","bpLow":"136","bpHigh":138,"bpPressure":0.38}},{"smiles":"C1([Sn](CCCC)(CCCC)CCCC)(=NC(=CC=C1)N2(CCOCC2))","solvent":"CDCl3","nucleus":"1H","names":["4-[6-(tributylstannyl)-2-pyridinyl]morpholine","4-[6-(Tributylstannyl)-2-pyridinyl]-morpholin"],"ocl":{"idCode":"fikQB@J^FALrRQQIIIISIJMKP^cj`jBjJjjH@@","coordinates":"!B]@hKB`G[?`At]_zDB{TK]_LJ]@itb`nJ\\phK][Qu?hPKMPmuBpit|oz{mGVt]Wy{"},"jcampURL":"./jcamp/167210.jdx","meta":{"mw":453.25572,"mf":"C21H38N2OSn","em":454.200613,"unsaturation":null,"rn":"869901-24-6","mfcd":"MFCD08271894"}},{"smiles":"C=1(C=CC(=NC=1CNC)N2(CCOCC2))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-[(6-morpholin-4-ylpyridin-2-yl)methyl]amine","N-Methyl-N-[(6-morpholin-4-ylpyridin-2-yl)-methyl]-amin"],"ocl":{"idCode":"foAq@@J\\lCIDeeDeBbTUjjh@Jh@@","coordinates":"!BMww~`C\\BMpK~`M\\BMww~@C\\BMxK~@C]}MpKW_P"},"jcampURL":"./jcamp/167216.jdx","meta":{"mw":207.27598,"mf":"C11H17N3O","em":207.137162,"unsaturation":5,"rn":"886851-30-5","mfcd":"MFCD08435863","bpLow":"129","bpHigh":131,"bpPressure":0.3}},{"smiles":"C2(=CC(=CC(N1(C=NC=N1))=C2)C=O)","solvent":"CDCl3","nucleus":"1H","names":["3-(1H-1,2,4-triazol-1-yl)benzaldehyde","3-(1H-1,2,4-Triazol-1-yl)benzaldehyd"],"ocl":{"idCode":"dk_H@NdpRVUnuatv@HiR@@","coordinates":"!BBHIH@pbB`W~H`x`CBDJA_s@mCh@TQDCf"},"jcampURL":"./jcamp/167222.jdx","meta":{"mw":173.17458,"mf":"C9H7N3O","em":173.058912,"unsaturation":8,"rn":"868755-54-8","mfcd":"MFCD08271896","mpLow":"115"}},{"smiles":"C2(=CC(=CC(N1(C=NC=N1))=C2)CO)","solvent":"CDCl3","nucleus":"1H","names":["[3-(1H-1,2,4-triazol-1-yl)phenyl]methanol","[3-(1H-1,2,4-Triazol-1-yl)-phenyl]-methanol"],"ocl":{"idCode":"dk_H@NdpRVUnuatz@HiR@@","coordinates":"!BBHIH@pbB`W~H`x`CBDJA_s@mCh@TQDCf"},"jcampURL":"./jcamp/167228.jdx","meta":{"mw":175.19046,"mf":"C9H9N3O","em":175.074562,"unsaturation":7,"rn":"868755-55-9","mfcd":"MFCD08271897","mpLow":"69","mpHigh":"72"}},{"smiles":"C2(=CC(=CC(N1(N=CN=C1))=C2)CN)","solvent":"CDCl3","nucleus":"1H","names":["[3-(1H-1,2,4-triazol-1-yl)phenyl]methylamine"],"ocl":{"idCode":"dk\\`@@bcrQQJEJDjeYj@Bd@@","coordinates":"!Bt[?@Ic_}tDw|mw\\B_g~w@s_}_g}w`c\\C"},"jcampURL":"./jcamp/167234.jdx","meta":{"mw":174.2064,"mf":"C9H10N4","em":174.090546,"unsaturation":7}},{"smiles":"C2(=CC(=CC(N1(N=CN=C1))=C2)N)","solvent":"DMSO","nucleus":"1H","names":["3-(1H-1,2,4-triazol-1-yl)aniline","3-(1H-1,2,4-Triazol-1-yl)anilin"],"ocl":{"idCode":"dcl`@@berQQJEJET{MPAB@@","coordinates":"!Bt[?@Ic_}tDw|mw\\B_g~w@s_}]xI~_p"},"jcampURL":"./jcamp/167240.jdx","meta":{"mw":160.17952,"mf":"C8H8N4","em":160.074896,"unsaturation":7,"rn":"176032-78-3","mfcd":"MFCD08271899","mpLow":"102","mpHigh":"107"}},{"smiles":"C2(=CC(=CC(N1(N=CN=C1))=C2)CNC)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-[3-(1H-1,2,4-triazol-1-yl)benzyl]amine","N-Methyl-N-[3-(1H-1,2,4-triazol-1-yl)-benzyl]-amin"],"ocl":{"idCode":"dg|`@@bcrQQJEJEETkMP@UH@@","coordinates":"!Bt[?@Ic_}tDw|mw\\B_g~w@s_}_g}w`c\\C]xH"},"jcampURL":"./jcamp/167246.jdx","ranges":[{"from":1.3699999999999999,"to":1.47,"integration":1,"signals":[{"delta":1.42,"nbAtoms":1,"multiplicity":"s","atoms":[22],"diaIDs":["foAHB@HRtxDrdsrmvbUYuT@QRd@C}HHADj`"]}]},{"from":2.41,"to":2.51,"integration":3,"signals":[{"delta":2.46,"nbAtoms":3,"multiplicity":"s","atoms":[23,24,25],"diaIDs":["foAHB@DRtxDrdjrmvbUYuT@QRd@C}HHADj`"]}]},{"from":3.77,"to":3.8699999999999997,"integration":2,"signals":[{"delta":3.82,"nbAtoms":2,"multiplicity":"s","atoms":[20,21],"diaIDs":["foAHB@DRtxDrdrvmvbUYuT@QReBE@GzPPBIU@"]}]},{"from":7.29,"to":7.6,"integration":3,"signals":[{"delta":7.34,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]},{"delta":7.45,"nbAtoms":1,"multiplicity":"t","atoms":[18],"diaIDs":["foAHB@DXIXDsdTRVbRaQJJuML@ET@@RB@QJh"],"js":[{"coupling":7.74,"multiplicity":"t"}]},{"delta":7.55,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":7.608225,"to":7.711775,"integration":1,"signals":[{"delta":7.66,"nbAtoms":1,"multiplicity":"d","atoms":[16],"diaIDs":["foAHB@BBuXDrdsLsklTZtDEQKD@C}HHADj`"],"js":[{"coupling":1.42,"multiplicity":"d"}]}]},{"from":8.04,"to":8.14,"integration":1,"signals":[{"delta":8.09,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]},{"from":8.51,"to":8.610000000000001,"integration":1,"signals":[{"delta":8.56,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]}],"meta":{"mw":188.23328,"mf":"C10H12N4","em":188.106196,"unsaturation":7,"rn":"879896-43-2","mfcd":"MFCD08435864"}},{"smiles":"C=1(C=C(C=C(C=1)Br)N2(CCCC2))","solvent":"CDCl3","nucleus":"1H","names":["1-(3-bromophenyl)pyrrolidine"],"ocl":{"idCode":"dcn@`FCDRYV{Zy]`BJh`@","coordinates":"!BbOvH@`E?b@NH?XbB@W~N`C@mPFZTQ@"},"jcampURL":"./jcamp/167252.jdx","ranges":[{"from":1.8399999999999999,"to":1.94,"integration":4,"signals":[{"delta":1.89,"nbAtoms":4,"multiplicity":"m","atoms":[20,21,22,23],"diaIDs":["dk^@PBBYwDRYWeXjTzj`BHbJ@_iB@bUP","dk^@PDBYwDrJJIPiRfTzj`BHbJ@_iB@bUP"]}]},{"from":3.0900000000000003,"to":3.19,"integration":4,"signals":[{"delta":3.14,"nbAtoms":4,"multiplicity":"m","atoms":[16,17,18,19],"diaIDs":["dk^@PDBYwDrJJIPiRfTzj`BHbJ@_iB@bUP","dk^@PBBYwDRYWeXjTzj`BHbJ@_iB@bUP"]}]},{"from":6.286575,"to":6.413424999999999,"integration":1,"signals":[{"delta":6.35,"nbAtoms":1,"multiplicity":"dd","atoms":[],"diaIDs":[],"js":[{"coupling":8.37,"multiplicity":"d"},{"coupling":2.37,"multiplicity":"d"}]}]},{"from":6.514875,"to":6.7,"integration":2,"signals":[{"delta":6.57,"nbAtoms":1,"multiplicity":"t","atoms":[12],"diaIDs":["dk^@PABY[DrJIJHqJntx@bjb@GzP`HeT"],"js":[{"coupling":2.05,"multiplicity":"t"}]},{"delta":6.65,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":6.87985,"to":7.02015,"integration":1,"signals":[{"delta":6.95,"nbAtoms":1,"multiplicity":"t","atoms":[14],"diaIDs":["dk^@PFBYKDrJJJYPkatxH`jb@GzP`HeT"],"js":[{"coupling":8.06,"multiplicity":"t"}]}]}],"meta":{"mw":226.11628,"mf":"C10H12NBr","em":225.01531,"unsaturation":5}},{"smiles":"C=2(C=C(N1(CCCC1))C=CC=2)(B3(OC(C(O3)(C)C)(C)C))","solvent":"CDCl3","nucleus":"1H","names":["1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine"],"ocl":{"idCode":"fbm`b@G@Xb`rQRJJVEJZYXY[r\\uUU@DUTP@@","coordinates":"!BrtRpL`IH^^}o^cE@RGudYFmdb@K~_tb}bGuH?Oy?SdCPS\\@fuHP"},"jcampURL":"./jcamp/167258.jdx","meta":{"mw":273.18256,"mf":"C16H24NO2B","em":273.190009,"unsaturation":null}},{"smiles":"C2(=CC(=CC(N1(CCCC1))=C2)CNC)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-(3-pyrrolidin-1-ylbenzyl)amine"],"ocl":{"idCode":"dg}@@@OIHhddXTwRmPTAU@@@","coordinates":"!Bm{vN`CCMm?pA_|BfeHRw?[]}?g~w@k]}M?p"},"jcampURL":"./jcamp/167264.jdx","meta":{"mw":190.28892,"mf":"C12H18N2","em":190.146998,"unsaturation":5}},{"smiles":"C2(C1(=CC(=CC=C1)Br))(=NOC(=N2)C)","solvent":"CDCl3","nucleus":"1H","names":["3-(3-bromophenyl)-5-methyl-1,2,4-oxadiazole","3-(3-Bromphenyl)-5-methyl-1,2,4-oxadiazol"],"ocl":{"idCode":"dk]H`AePqDfUnwkev@HZX`@","coordinates":"!BbGvH?Gy?bOtH_T`B_k}N`EAMpB[TaH@q"},"jcampURL":"./jcamp/167270.jdx","meta":{"mw":239.07158,"mf":"C9H7N2OBr","em":237.974174,"unsaturation":7,"rn":"160377-57-1","mfcd":"MFCD08087563","mpLow":"81","mpHigh":"83"}},{"smiles":"C=1(C(=CC(=CC=1)CN2(CCOCC2))N=C=O)","solvent":"CDCl3","nucleus":"1H","names":["4-(3-isocyanatobenzyl)morpholine"],"ocl":{"idCode":"f`qP`@DJA{HdhdhUDepSoK@AUUD@@","coordinates":"!BROwHo@`}rKr~o?@}BKv~_|a|BCv~_|b|bCtHoTa|"},"jcampURL":"./jcamp/167276.jdx","ranges":[{"from":2.3800000000000003,"to":2.48,"integration":4,"signals":[{"delta":2.43,"nbAtoms":4,"multiplicity":"m","atoms":[22,23,24,25],"diaIDs":["fhiPb@DVXDDsdTTRQbRfsNF]UUPABqBE@GzPPBIU@","fhiPb@JVPDDrdrklk_QagUUT@PlPaPA~dD@bUP"]}]},{"from":3.41,"to":3.51,"integration":2,"signals":[{"delta":3.46,"nbAtoms":2,"multiplicity":"s","atoms":[20,21],"diaIDs":["fhiPb@DVLDDsdTTTRRVatcZ]UPTEBqBE@GzPPBIU@"]}]},{"from":3.66,"to":3.76,"integration":4,"signals":[{"delta":3.71,"nbAtoms":4,"multiplicity":"m","atoms":[26,27,28,29],"diaIDs":["fhiPb@JVPDDrdrklk_QagUUT@PlPaPA~dD@bUP","fhiPb@DVXDDsdTTRQbRfsNF]UUPABqBE@GzPPBIU@"]}]},{"from":6.91875,"to":7.041250000000001,"integration":1,"signals":[{"delta":6.98,"nbAtoms":1,"multiplicity":"dd","atoms":[],"diaIDs":[],"js":[{"coupling":1.26,"multiplicity":"d"},{"coupling":7.74,"multiplicity":"d"}]}]},{"from":7.05,"to":7.1899999999999995,"integration":2,"signals":[{"delta":7.1,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]},{"delta":7.14,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":7.21,"to":7.31,"integration":1,"signals":[{"delta":7.26,"nbAtoms":1,"multiplicity":"m","atoms":[18],"diaIDs":["fhiPb@AR|DDrdsJ{Jjsc`pDETtq@@RB@QJh"]}]}],"meta":{"mw":218.25516,"mf":"C12H14N2O2","em":218.105528,"unsaturation":7}},{"smiles":"C=1(C(=CC(=CC=1)CN2(CCOCC2))CN)","solvent":"CDCl3","nucleus":"1H","names":["[3-(morpholinomethyl)phenyl]methylamine","[3-(Morpholinomethyl)-phenyl]-methylamin"],"ocl":{"idCode":"foAQ@@JNAdbRrTRTIJZMUU@AT@@@","coordinates":"!BMpNA@K]B]xJA@G]BupOwPky?uxLw@{z?]tKW`p"},"jcampURL":"./jcamp/167282.jdx","meta":{"mw":206.28792,"mf":"C12H18N2O","em":206.141913,"unsaturation":5,"rn":"91271-83-9","mfcd":"MFCD06657777"}},{"smiles":"C=1(C(=CC(=CC=1)CN2(CCOCC2))C#N)","solvent":"CDCl3","nucleus":"1H","names":["3-(morpholin-4-ylmethyl)benzonitrile","3-(Morpholin-4-ylmethyl)-benzonitril"],"ocl":{"idCode":"foAQ@@JN@eJzrmdijuUT@Qp@@","coordinates":"!BMpNA@K]B]xJA@G]BupOwPky?uxLw@w]Bok|w_@"},"jcampURL":"./jcamp/167288.jdx","meta":{"mw":202.25616,"mf":"C12H14N2O","em":202.110613,"unsaturation":7,"rn":"857283-91-1","mfcd":"MFCD08060511"}},{"smiles":"C=2(C=C(CN1(CCOCC1))C=CC=2)(CNC)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-[3-(morpholin-4-ylmethyl)benzyl]amine"],"ocl":{"idCode":"f`qQ@@JNAdbRrTRTJISQjjh@Jh@@","coordinates":"!BMwtA`M^BMpHA`K^Bu?tw`oy?uwtw__z?MpHw_S\\B"},"jcampURL":"./jcamp/167294.jdx","meta":{"mw":220.3148,"mf":"C13H20N2O","em":220.157563,"unsaturation":5}},{"smiles":"C1(=CSC(=N1)C)(C2(=CC=C(C(Cl)=O)C=C2))","solvent":"CDCl3","nucleus":"1H","names":["4-(2-methyl-1,3-thiazol-4-yl)benzoyl","chloride","4-(2-methyl-1,3-thiazol-4-yl)benzoyl chloride","4-(2-Methyl-1,3-thiazol-4-yl)-benzoylchlorid"],"ocl":{"idCode":"foAaA@EHADVBDfyWYW`cVf@Beh`@@","coordinates":"!BbCv~o|a|@PCpO\\c|JKrHo\\`BLHwNPMRDHBY@tP"},"jcampURL":"./jcamp/167300.jdx","meta":{"mw":237.70952,"mf":"C11H8NOClS","em":237.001511,"unsaturation":null,"rn":"857283-93-3","mfcd":"MFCD08271902","mpLow":"120","mpHigh":"122"}},{"smiles":"C=1(N=C(SC=1)C)(C=2(C=CC(=CC=2)B3(OC(C(O3)(C)C)(C)C)))","solvent":"CDCl3","nucleus":"1H","names":["2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole","2-Methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-phenyl]-1,3-thiazol"],"ocl":{"idCode":"fj}`a@LV\\@HMPYHhbhdlhdhibbm^CSL@EUUTP@@","coordinates":"!B@m]_V\\n{PMGQO}]}mxJ~O}_}UxM~_}\\CTS}O\\e?YRwndzqok~R@_~P"},"jcampURL":"./jcamp/167306.jdx","meta":{"mw":301.2168,"mf":"C16H20NO2BS","em":301.130779,"unsaturation":null,"rn":"857283-68-2","mfcd":"MFCD08060513","mpLow":"103","mpHigh":"106"}},{"smiles":"O1(C=2(C=CC=CC=2(C(=C1)CC(=O)O)))","solvent":"DMSO","nucleus":"1H","names":["benzo[b]furan-3-ylacetic","acid","benzo[b]furan-3-ylacetic acid","Benzo[b]furan-3-ylessigsäure"],"ocl":{"idCode":"dk\\L@@RTfvYWz]MjdHB@@","coordinates":"!BKF_MspANKF\\@?nV_za}TAAbSpIe@fURD"},"jcampURL":"./jcamp/167312.jdx","meta":{"mw":176.17052,"mf":"C10H8O3","em":176.047345,"unsaturation":7,"rn":"64175-51-5","mfcd":"MFCD04114279","mpLow":"90","mpHigh":"93"}},{"smiles":"O1(C=2(C=CC=CC=2(C(=C1)CC(=O)Cl)))","solvent":"CDCl3","nucleus":"1H","names":["benzo[b]furan-3-ylacetyl","chloride"],"ocl":{"idCode":"dk\\D`DdHaImfU~gSfiB@`@@","coordinates":"!BtmASF@ANKF\\@?nV_za}TAAbSpIe@fURD"},"jcampURL":"./jcamp/167318.jdx","meta":{"mw":194.61658,"mf":"C10H7O2Cl","em":194.013457,"unsaturation":7}},{"smiles":"O1(C=2(C=CC=CC=2(C(=C1)CCO)))","solvent":"CDCl3","nucleus":"1H","names":["2-benzo[b]furan-3-ylethanol","2-Benzo[b]furan-3-ylethanol"],"ocl":{"idCode":"dclD@@uJYU_rnf`Pbh@@","coordinates":"!BzBsgKNV`PIgjhEPDU@QSFDBY_sESF@"},"jcampURL":"./jcamp/167324.jdx","ranges":[{"from":2.8730124999999997,"to":3.0069875,"integration":2,"signals":[{"delta":2.94,"nbAtoms":2,"multiplicity":"td","atoms":[16,17],"diaIDs":["dk\\D`BLIgHhhdh\\fga``hjD@_iB@bUP","dk\\D`FdIeIfV]~gSjfB@bHhA~dHBIU@"],"js":[{"coupling":6.32,"multiplicity":"t"},{"coupling":0.95,"multiplicity":"d"}]}]},{"from":3.8438000000000003,"to":3.9762,"integration":2,"signals":[{"delta":3.91,"nbAtoms":2,"multiplicity":"t","atoms":[19,20],"diaIDs":["dk\\D`DdIeImfU~gSjiB@bHhA~dHBIU@"],"js":[{"coupling":6.48,"multiplicity":"t"}]}]}],"meta":{"mw":162.1874,"mf":"C10H10O2","em":162.06808,"unsaturation":6,"rn":"75611-06-2","mfcd":"MFCD08271904"}},{"smiles":"O1(C=2(C=CC=CC=2(C(=C1)CCN)))","solvent":"CDCl3","nucleus":"1H","names":["2-benzo[b]furan-3-ylethylamine"],"ocl":{"idCode":"dcnH@MAJYU_rnf`Pbh@@","coordinates":"!BzBsgKNV`PIgjhEPDU@QSFDBY_sESF@"},"jcampURL":"./jcamp/167330.jdx","meta":{"mw":161.20334,"mf":"C10H11NO","em":161.084064,"unsaturation":6}},{"smiles":"C12(=CC=CC=C2(OC=C1(CC#N)))","solvent":"CDCl3","nucleus":"1H","names":["1-benzofuran-3-ylacetonitrile"],"ocl":{"idCode":"dcnH@MAJYU_rnf`Pbx@@","coordinates":"!BZNrgcLT`HKgJXNSDyLScZBBy_qE?`P"},"jcampURL":"./jcamp/167336.jdx","meta":{"mw":157.17158,"mf":"C10H7NO","em":157.052764,"unsaturation":8}},{"smiles":"C1=2(C(=COC1=CC=CC=2)CCOS(C3(=CC=C(C=C3)C))(=O)=O)","solvent":"CDCl3","nucleus":"1H","names":["2-(1-benzofuran-3-yl)ethyl","4-methylbenzenesulfonate","2-(1-benzofuran-3-yl)ethyl 4-methylbenzenesulfonate","4-Methylbenzolsulfonsäure-2-(1-benzofuran-3-yl)-ethylester"],"ocl":{"idCode":"ffc@R@HHpd@QddaTRRVbTVVTXJRuVhHHfB@H@@","coordinates":"!Bc\\~LND@NTucLIs~qlcA@CeMXTu`lI{KP@KzeGuNXZn|tAN`SHAd`FSRD"},"jcampURL":"./jcamp/167342.jdx","meta":{"mw":316.37604,"mf":"C17H16O4S","em":316.07693,"unsaturation":null,"rn":"26278-25-1","mfcd":"MFCD08271906","mpLow":"61","mpHigh":"62"}},{"smiles":"C=1(C=CC=2(N(C=CC=2(C=1))C))(C(=O)O)","solvent":"DMSO","nucleus":"1H","names":["1-methyl-1H-indole-5-carboxylic","acid","1-methyl-1H-indole-5-carboxylic acid","1-Methyl-1H-indol-5-carbonsäure"],"ocl":{"idCode":"dk^D@EADfyVuxUuh@JX`@","coordinates":"!B?k~w?Xc}rOs~ota}RGw~_vCjXFTlYqko"},"jcampURL":"./jcamp/167348.jdx","meta":{"mw":175.18646,"mf":"C10H9NO2","em":175.063329,"unsaturation":7,"rn":"186129-25-9","mfcd":"MFCD03839859","mpLow":"221","mpHigh":"223"}},{"smiles":"C2(=CC=1(C=CN(C=1C=C2)C))(S(Cl)(=O)=O)","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-1H-indole-5-sulfonyl","chloride"],"ocl":{"idCode":"dg~DPMS@bHBLbdLRTrPsirp@Tq@@","coordinates":"!BR@JdiAndbOwH?Oz?RGuH__y?XNi`YRqgFn|"},"jcampURL":"./jcamp/167354.jdx","meta":{"mw":229.68652,"mf":"C9H8NO2ClS","em":228.996426,"unsaturation":null}},{"smiles":"C=1(C=CC=2(N(C=CC=2(C=1))C))(C=O)","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-1H-indole-5-carbaldehyde","1-Methyl-1H-indol-5-carboxaldehyd"],"ocl":{"idCode":"dcnH@IAIYVu[iU`@ib@@","coordinates":"!BR@IH_\\c|?k}H_Ta}?g}`zfAeKF\\Z{p"},"jcampURL":"./jcamp/167360.jdx","meta":{"mw":159.18746,"mf":"C10H9NO","em":159.068414,"unsaturation":7,"rn":"90923-75-4","mfcd":"MFCD08271908","mpLow":"84","mpHigh":"86"}},{"smiles":"C=2(C=C(C=C1(C=CN(C1=2)C))CNC)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-[(1-methyl-1H-indol-5-yl)methyl]amine","N-Methyl-N-[(1-methyl-1H-indol-5-yl)methyl]amin"],"ocl":{"idCode":"dk]@@@uJf]}RXYjA@j`@@","coordinates":"!BgqhlzFj_@PBw@}LX}?sw`k^C}pJw`?\\B"},"jcampURL":"./jcamp/167366.jdx","meta":{"mw":174.24616,"mf":"C11H14N2","em":174.115698,"unsaturation":6,"rn":"709649-73-0","mfcd":"MFCD08271909"}},{"smiles":"C=1(C=CC(=CC=1)C2(=NN(C(=C2)C(Cl)=O)C))","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-3-phenyl-1H-pyrazole-5-carbonyl","chloride"],"ocl":{"idCode":"foAQB@BLPBHrJZJHjII`kNffj@A@@@","coordinates":"!BMlAGCIBJzBNzhMcLOg~@Wcrh`LE]|CphOJa]B@"},"jcampURL":"./jcamp/167384.jdx","meta":{"mw":220.65846,"mf":"C11H9N2OCl","em":220.04034,"unsaturation":8}},{"smiles":"C=2(C=CC(C1(=NN(C(=C1)C=O)C))=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-3-phenyl-1H-pyrazole-5-carbaldehyde","1-Methyl-3-phenyl-1H-pyrazol-5-carboxaldehyd"],"ocl":{"idCode":"dg}H@LhLbTTQTRU\\]mMT@B@@","coordinates":"!BnONPraacvfAXKGy?`C{\\ZHBagWC\\jEqhg_@"},"jcampURL":"./jcamp/167390.jdx","meta":{"mw":186.2134,"mf":"C11H10N2O","em":186.079313,"unsaturation":8,"rn":"864068-96-2","mfcd":"MFCD08271941","mpLow":"95","mpHigh":"96"}},{"smiles":"C=2(C=CC(C1(=NN(C(=C1)CO)C))=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["(1-methyl-3-phenyl-1H-pyrazol-5-yl)methanol","(1-Methyl-3-phenyl-1H-pyrazol-5-yl)-methanol"],"ocl":{"idCode":"dg}H@LhLbTTQTRU\\]uMT@B@@","coordinates":"!BADo`zmbSzn@X{DE?`@D\\FHBQkSClzNpXk[@"},"jcampURL":"./jcamp/167396.jdx","meta":{"mw":188.22928,"mf":"C11H12N2O","em":188.094963,"unsaturation":7,"rn":"864068-97-3","mfcd":"MFCD08271942","mpLow":"120","mpHigh":"122"}},{"smiles":"C1(=C(N(C)N=C1C2(=CC=CC=C2))C(OCC)=O)","solvent":"CDCl3","nucleus":"1H","names":["ethyl","1-methyl-3-phenyl-1H-pyrazole-5-carboxylate"],"ocl":{"idCode":"fhiP`@JB@cHheDhjhdaJ|Ejfj`@P@@","coordinates":"!BYlA{uNAj[~TXdyi`nsQXKGz?@GylFBtp`CFlFJpX`MD"},"jcampURL":"./jcamp/167402.jdx","meta":{"mw":230.26616,"mf":"C13H14N2O2","em":230.105528,"unsaturation":8}},{"smiles":"C=2(C=C(C1(=NN(C(=C1)CCl)C))C=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["5-(chloromethyl)-1-methyl-3-phenyl-1H-pyrazole"],"ocl":{"idCode":"dg}@`LhHcHeEDUDeWG]SU@@`@@","coordinates":"!BaDo`FeccVfAXKKz?`G{lVLvp@EElfNsh`ED"},"jcampURL":"./jcamp/167408.jdx","meta":{"mw":206.67534,"mf":"C11H11N2Cl","em":206.061075,"unsaturation":7}},{"smiles":"C=1(C=C(C=CC=1)C2(=NN(C(=C2)CNC)C))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)methyl]amine"],"ocl":{"idCode":"foAp@@@PTeLsvjxXYtuTDDH@@","coordinates":"!BIuMeDB_lok?lVK|A{vWMl@AQnsQlfNsh[~V@TP"},"jcampURL":"./jcamp/167414.jdx","meta":{"mw":201.2721,"mf":"C12H15N3","em":201.126597,"unsaturation":7}},{"smiles":"C=2(C=C(C=1(SC=C(N=1)N=C=O))C=CC=2)(Cl)","solvent":"CDCl3","nucleus":"1H","names":["2-(3-chlorophenyl)-4-isocyanato-1,3-thiazole"],"ocl":{"idCode":"foAQA@IF\\BHDDILk]nmNJu@DSTh`@@","coordinates":"!BF{m_Acj_zuokv}|FNe~gluTPy~q?PSLXowGSf@"},"jcampURL":"./jcamp/167420.jdx","meta":{"mw":236.6817,"mf":"C10H5N2OClS","em":235.98111,"unsaturation":null}},{"smiles":"C2(=CC=1(OCC(NC=1C=C2(S(Cl)(=O)=O))=O))","solvent":"Acetone","nucleus":"1H","names":["3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonyl","chloride","3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonyl chloride","3-Oxo-3,4-dihydro-2H-1,4-benzoxazin-6-sulfonylchlorid"],"ocl":{"idCode":"foA`Q@IHpZpHb@QdTabRfR`eF]K@DTq@@@","coordinates":"!B_G^w?_qwbOrH__z@R@JH@ha}?`AH@h`BBOw~@@"},"jcampURL":"./jcamp/167426.jdx","meta":{"mw":247.65764,"mf":"C8H6NO4ClS","em":246.970606,"unsaturation":null,"rn":"31794-45-3","mfcd":"MFCD05664887","mpLow":"178"}},{"smiles":"O1(C(=CC=C1)C2(=CC(=NN2C)C(O)=O))","solvent":"DMSO","nucleus":"1H","names":["5-(2-furyl)-1-methyl-1H-pyrazole-3-carboxylic","acid","5-(2-furyl)-1-methyl-1H-pyrazole-3-carboxylic acid","5-(2-Furyl)-1-methyl-1H-pyrazol-3-carbonsäure"],"ocl":{"idCode":"dg}L@BXDUInU^UnNvffijP@","coordinates":"!BS\\~?LZrgY^|@?abSzn?~_~Aeza~Xk@C~FIL"},"jcampURL":"./jcamp/167432.jdx","meta":{"mw":192.17352,"mf":"C9H8N2O3","em":192.053493,"unsaturation":7,"rn":"108128-39-8","mfcd":"MFCD08060535","mpLow":"142","mpHigh":"144"}},{"smiles":"N2(N=C(C=C2(C1(=CC=CO1)))C(Cl)=O)(C)","solvent":"CDCl3","nucleus":"1H","names":["5-(2-furyl)-1-methyl-1H-pyrazole-3-carbonyl","chloride","5-(2-furyl)-1-methyl-1H-pyrazole-3-carbonyl chloride","5-(2-Furyl)-1-methyl-1H-pyrazol-3-carbonylchlorid"],"ocl":{"idCode":"dg}D`BYEBHR[eWe[cnYijZd@@","coordinates":"!B`B{RtFqgEV}@@YaSFn|A_uaSwk|PjjBEcD\\"},"jcampURL":"./jcamp/167438.jdx","meta":{"mw":210.61958,"mf":"C9H7N2O2Cl","em":210.019605,"unsaturation":7,"rn":"876316-47-1","mfcd":"MFCD08271946","mpLow":"60","mpHigh":"61"}},{"smiles":"N2(N=C(C=C2(C1(=CC=CO1)))C=O)(C)","solvent":"CDCl3","nucleus":"1H","names":["5-(2-furyl)-1-methyl-1H-pyrazole-3-carbaldehyde"],"ocl":{"idCode":"dk]D@LhIRVU^VftvZZfi@@","coordinates":"!BPDzlivWoPGxXDvio_g~XDqz?dDh`~PrG"},"jcampURL":"./jcamp/167444.jdx","meta":{"mw":176.17452,"mf":"C9H8N2O2","em":176.058578,"unsaturation":7}},{"smiles":"N2(N=C(C=C2(C1(=CC=CO1)))CO)(C)","solvent":"CDCl3","nucleus":"1H","names":["[5-(2-furyl)-1-methyl-1H-pyrazol-3-yl]methanol","[5-(2-Furyl)-1-methyl-1H-pyrazol-3-yl]methanol"],"ocl":{"idCode":"dk]D@FDCrQQJFHhjEZefji@@","coordinates":"!BXX@`~Z]ldDk\\ZB]SyQAg{Ky?OpESfC~q"},"jcampURL":"./jcamp/167450.jdx","meta":{"mw":178.1904,"mf":"C9H10N2O2","em":178.074228,"unsaturation":6,"rn":"876728-41-5","mfcd":"MFCD08271948","mpLow":"43","mpHigh":"48"}},{"smiles":"O2(C(C1(=CC(=NN1(C))C(OCC)=O))=CC=C2)","solvent":"CDCl3","nucleus":"1H","names":["ethyl","5-(2-furyl)-1-methyl-1H-pyrazole-3-carboxylate","ethyl 5-(2-furyl)-1-methyl-1H-pyrazole-3-carboxylate","5-(2-Furyl)-1-methyl-1H-pyrazol-3-carbonsäureethylester"],"ocl":{"idCode":"f`qQ`@JB@`rSKJ{rbd{sTuMST`@@","coordinates":"!BS\\~?lZrgS\\~e{pA~o{DXdqko_c}`iQkoVBp@_abS"},"jcampURL":"./jcamp/167456.jdx","meta":{"mw":220.22728,"mf":"C11H12N2O3","em":220.084793,"unsaturation":7,"rn":"104296-35-7","mfcd":"MFCD08271949","mpLow":"63","mpHigh":"64"}},{"smiles":"O1(C(=CC=C1)C=2(C=C(N(N=2)C)C(O)=O))","solvent":"DMSO","nucleus":"1H","names":["3-(2-furyl)-1-methyl-1H-pyrazole-5-carboxylic","acid","3-(2-furyl)-1-methyl-1H-pyrazole-5-carboxylic acid","3-(2-Furyl)-1-methyl-1H-pyrazol-5-carbonsäure"],"ocl":{"idCode":"dg}L@BXDWHihhbhdpg[TuTth@@","coordinates":"!BaBnYw~@ZFELZXAbl?k|@?brX@OyeXAi`fJp"},"jcampURL":"./jcamp/167462.jdx","meta":{"mw":192.17352,"mf":"C9H8N2O3","em":192.053493,"unsaturation":7,"rn":"859851-00-6","mfcd":"MFCD08271950","mpLow":"130"}},{"smiles":"N1(C(=CC(=N1)C2(=CC=CO2))CO)(C)","solvent":"CDCl3","nucleus":"1H","names":["[3-(2-furyl)-1-methyl-1H-pyrazol-5-yl]methanol","[3-(2-Furyl)-1-methyl-1H-pyrazol-5-yl]methanol"],"ocl":{"idCode":"dk]D@FDCrQQJEIXjFZeZZj@@","coordinates":"!B_wxZhGLgiVBgkNkoO?xgTvT__g|_yQg_"},"jcampURL":"./jcamp/167468.jdx","meta":{"mw":178.1904,"mf":"C9H10N2O2","em":178.074228,"unsaturation":6,"rn":"886851-33-8","mfcd":"MFCD08435881","mpLow":"83","mpHigh":"85"}},{"smiles":"O2(C=CC=C2(C=1(C=C(N(N=1)C)C(=O)OCC)))","solvent":"CDCl3","nucleus":"1H","names":["ethyl","3-(2-furyl)-1-methyl-1H-pyrazole-5-carboxylate","ethyl 3-(2-furyl)-1-methyl-1H-pyrazole-5-carboxylate","3-(2-Furyl)-1-methyl-1H-pyrazol-5-carbonsäureethylester"],"ocl":{"idCode":"f`qQ`@JB@`vQQJIQUQHRg^ZijjZT@@","coordinates":"!BilA{uN@Z{~TXdqi`^}RXKOz?`@FlF@C~Y^BZxI`l"},"jcampURL":"./jcamp/167474.jdx","meta":{"mw":220.22728,"mf":"C11H12N2O3","em":220.084793,"unsaturation":7,"rn":"104295-62-7","mfcd":"MFCD08271951","mpLow":"57","mpHigh":"58"}},{"smiles":"N2(N=C(C=C2(C1(=CC=CS1)))C(O)=O)(C)","solvent":"DMSO","nucleus":"1H","names":["1-methyl-5-thien-2-yl-1H-pyrazole-3-carboxylic","acid","1-methyl-5-thien-2-yl-1H-pyrazole-3-carboxylic acid","1-Methyl-5-thien-2-yl-1H-pyrazol-3-carbonsäure"],"ocl":{"idCode":"dg}D`FD{@HrQQJFHjEPkTluSR@@","coordinates":"!BHXB`aR\\ldBi\\zF^SY^BgK@E?OwxSFMKPo}D"},"jcampURL":"./jcamp/167480.jdx","meta":{"mw":208.24052,"mf":"C9H8N2O2S","em":208.030648,"unsaturation":null,"rn":"869901-15-5","mfcd":"MFCD08271952","mpLow":"156","mpHigh":"158"}},{"smiles":"N2(N=C(C=C2(C1(=CC=CS1)))C(Cl)=O)(C)","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-5-thien-2-yl-1H-pyrazole-3-carbonyl","chloride"],"ocl":{"idCode":"dg}HPBY@bEBDfyUyVx{fZZfi@@","coordinates":"!BPHxrTJrgY^}@_a`SZf}~_y`Sgk~PrbCyCH\\"},"jcampURL":"./jcamp/167486.jdx","meta":{"mw":226.68658,"mf":"C9H7N2OClS","em":225.99676,"unsaturation":null}},{"smiles":"N2(N=C(C=C2(C1(=CC=CS1)))CO)(C)","solvent":"DMSO","nucleus":"1H","names":["(1-methyl-5-thien-2-yl-1H-pyrazol-3-yl)methanol","(1-Methyl-5-thien-2-yl-1H-pyrazol-3-yl)-methanol"],"ocl":{"idCode":"dk]H`FDpBLdTRabJJaViYjjP@","coordinates":"!BPXB`Q\\_LDFh\\FF\\SI^@gKHE?O{{czC}Q"},"jcampURL":"./jcamp/167492.jdx","meta":{"mw":194.2574,"mf":"C9H10N2OS","em":194.051383,"unsaturation":null,"rn":"879896-47-6","mfcd":"MFCD08435882","mpLow":"56","mpHigh":"60"}},{"smiles":"S2(C=CC=C2(C1(=CC(C(OCC)=O)=NN1(C))))","solvent":"CDCl3","nucleus":"1H","names":["ethyl","1-methyl-5-thien-2-yl-1H-pyrazole-3-carboxylate","ethyl 1-methyl-5-thien-2-yl-1H-pyrazole-3-carboxylate","1-Methyl-5-thien-2-yl-1H-pyrazol-3-carbonsäureethylester"],"ocl":{"idCode":"f`qPb@FBMX@QdbbTLQTrIPRjefjZi@@","coordinates":"!Bdya`Ff|ZkAc~@J^SYVAgkLF?_?zSfCKPosFSfK|q"},"jcampURL":"./jcamp/167498.jdx","meta":{"mw":236.29428,"mf":"C11H12N2O2S","em":236.061948,"unsaturation":null,"rn":"868755-60-6","mfcd":"MFCD08060536","mpLow":"38","mpHigh":"41"}},{"smiles":"N2(N=C(C=C2(C=1(SC=CC=1)))CCl)(C)","solvent":"CDCl3","nucleus":"1H","names":["3-(chloromethyl)-1-methyl-5-thien-2-yl-1H-pyrazole","3-(Chlormethyl)-1-methyl-5-thien-2-yl-1H-pyrazol"],"ocl":{"idCode":"dk]@PLhHbPaIYUyZ[SiijZd@@","coordinates":"!B`DxlY~T_@OxXd~h_?g}`YQh_FJp@?aaS"},"jcampURL":"./jcamp/167504.jdx","meta":{"mw":212.70346,"mf":"C9H9N2ClS","em":212.017495,"unsaturation":null,"rn":"876316-61-9","mfcd":"MFCD08435883","mpLow":"41","mpHigh":"42"}},{"smiles":"N2(C(=CC(C1(=CC=CS1))=N2)C(O)=O)(C)","solvent":"DMSO","nucleus":"1H","names":["1-methyl-3-thien-2-yl-1H-pyrazole-5-carboxylic","acid","1-methyl-3-thien-2-yl-1H-pyrazole-5-carboxylic acid","1-Methyl-3-thien-2-yl-1H-pyrazol-5-carbonsäure"],"ocl":{"idCode":"dg}D`FD{@HrQQJEIZEPsTkSST@@","coordinates":"!Bo?xZXGOGiVBgkNiow?xgdvT__g?oy[ntzU|"},"jcampURL":"./jcamp/167510.jdx","meta":{"mw":208.24052,"mf":"C9H8N2O2S","em":208.030648,"unsaturation":null,"rn":"871825-56-8","mfcd":"MFCD08271954","mpLow":"173","mpHigh":"174"}},{"smiles":"N2(C(=CC(C1(=CC=CS1))=N2)C(=O)Cl)(C)","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-3-thien-2-yl-1H-pyrazole-5-carbonyl","chloride"],"ocl":{"idCode":"dg}HPBY@bEBLbfbbJbSB]sSUSR`@","coordinates":"!BaDlYw~CjfALZXEbl_g?@@PsX@OzeXAi`fFp"},"jcampURL":"./jcamp/167516.jdx","meta":{"mw":226.68658,"mf":"C9H7N2OClS","em":225.99676,"unsaturation":null}},{"smiles":"N1(C(=CC(=N1)C2(=CC=CS2))C=O)(C)","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-3-thien-2-yl-1H-pyrazole-5-carbaldehyde","1-Methyl-3-thien-2-yl-1H-pyrazol-5-carboxaldehyd"],"ocl":{"idCode":"dk]H`FDpBLdTRaRVJafiVff`@","coordinates":"!B_pEZhCLgY^Bg{FiowpGGTzT_og?oEWnt"},"jcampURL":"./jcamp/167522.jdx","meta":{"mw":192.24152,"mf":"C9H8N2OS","em":192.035733,"unsaturation":null,"rn":"879896-48-7","mfcd":"MFCD08435884","mpLow":"76","mpHigh":"77"}},{"smiles":"N1(C(=CC(=N1)C2(=CC=CS2))CO)(C)","solvent":"CDCl3","nucleus":"1H","names":["(1-methyl-3-thien-2-yl-1H-pyrazol-5-yl)methanol","(1-Methyl-3-thien-2-yl-1H-pyrazol-5-yl)-methanol"],"ocl":{"idCode":"dk]H`FDpBLdTRaRVJafiVfj`@","coordinates":"!B_pEZhCLgY^Bg{FiowpGGTzT_og?oEWnt"},"jcampURL":"./jcamp/167528.jdx","meta":{"mw":194.2574,"mf":"C9H10N2OS","em":194.051383,"unsaturation":null,"rn":"879896-49-8","mfcd":"MFCD08435885","mpLow":"95","mpHigh":"96"}},{"smiles":"N2(C(=CC(C=1(SC=CC=1))=N2)C(OCC)=O)(C)","solvent":"CDCl3","nucleus":"1H","names":["ethyl","1-methyl-3-thien-2-yl-1H-pyrazole-5-carboxylate","ethyl 1-methyl-3-thien-2-yl-1H-pyrazole-5-carboxylate","1-Methyl-3-thien-2-yl-1H-pyrazol-5-carbonsäureethylester"],"ocl":{"idCode":"f`qPb@FBMX@QdbbTJRtrIPTjeZZZj@@","coordinates":"!B_pEZhCLgY^Bg{FiowpGGTzT_og?oE^e_^{QoEWnt"},"jcampURL":"./jcamp/167534.jdx","meta":{"mw":236.29428,"mf":"C11H12N2O2S","em":236.061948,"unsaturation":null,"rn":"868755-61-7","mfcd":"MFCD08060537","mpLow":"72","mpHigh":"73"}},{"smiles":"N1(C(=CC(=N1)C2(=CC=CS2))CCl)(C)","solvent":"CDCl3","nucleus":"1H","names":["5-(chloromethyl)-1-methyl-3-thien-2-yl-1H-pyrazole","5-(Chlormethyl)-1-methyl-3-thien-2-yl-1H-pyrazol"],"ocl":{"idCode":"dk]@PLhHbPcHeEDUDj{SjZjZT@@","coordinates":"!BAHo`ZaccffCXKKy?pGyLV@A~Y^AZhE`l"},"jcampURL":"./jcamp/167540.jdx","meta":{"mw":212.70346,"mf":"C9H9N2ClS","em":212.017495,"unsaturation":null,"rn":"876316-96-0","mfcd":"MFCD08435886","mpLow":"96","mpHigh":"97"}},{"smiles":"C=1(C(=C(C=CC=1)CN2(CCN(CC2)C))CO)","solvent":"CDCl3","nucleus":"1H","names":["{2-[(4-methylpiperazin-1-yl)methyl]phenyl}methanol","{2-[(4-Methylpiperazin-1-yl)-methyl]-phenyl}-methanol"],"ocl":{"idCode":"f`qQ@@INAdRbbRLRVxJsj@`jjb@@","coordinates":"!BRGw~ota}Mww~_t`B?k~w_Ta}?k}H?Da}bGuH@da}"},"jcampURL":"./jcamp/167546.jdx","meta":{"mw":220.3148,"mf":"C13H20N2O","em":220.157563,"unsaturation":5,"rn":"91904-36-8","mfcd":"MFCD08435887","mpLow":"62","mpHigh":"64"}},{"smiles":"C=1(C(=C(C=CC=1)CN2(CCN(CC2)C))I)","solvent":"CDCl3","nucleus":"1H","names":["1-(2-iodobenzyl)-4-methylpiperazine"],"ocl":{"idCode":"foAPB@AVAVYEEDdXdlsakPDEUTP@@","coordinates":"!B?k}H_S]}?g}H@oy?mwuH__z?ROqH_Xa}R@IH_P"},"jcampURL":"./jcamp/167552.jdx","meta":{"mw":316.18098,"mf":"C12H17N2I","em":316.043646,"unsaturation":5}},{"smiles":"C=1(C(=C(C=CC=1)CN2(CCN(CC2)C))CN)","solvent":"CDCl3","nucleus":"1H","names":["{2-[(4-methylpiperazin-1-yl)methyl]phenyl}methylamine","{2-[(4-Methylpiperazin-1-yl)-methyl]-phenyl}-methylamin"],"ocl":{"idCode":"f`qp@@@\\|eRkrsmNV]UUADE@@@","coordinates":"!B?k}H?C\\BRGvH_S]}R@Hw@oy?RGtw__z@mww~os\\B"},"jcampURL":"./jcamp/167558.jdx","meta":{"mw":219.33074,"mf":"C13H21N3","em":219.173547,"unsaturation":5,"rn":"879896-50-1","mfcd":"MFCD06797802"}},{"smiles":"C=1(C(=C(C=CC=1)CN2(CCN(CC2)C))N)","solvent":"CDCl3","nucleus":"1H","names":["2-[(4-methylpiperazin-1-yl)methyl]aniline"],"ocl":{"idCode":"foAp@@@\\uddRRtRbMNV]UUAPD@@@","coordinates":"!B?k}H?C\\BRGvH_S]}R@Hw@oy?RGw~`C]}mww~op"},"jcampURL":"./jcamp/167564.jdx","meta":{"mw":205.30386,"mf":"C12H19N3","em":205.157897,"unsaturation":5}},{"smiles":"C=1(C(=C(C=CC=1)CN2(CCN(CC2)C))C#N)","solvent":"CDCl3","nucleus":"1H","names":["2-[(4-methylpiperazin-1-yl)methyl]benzonitrile","2-[(4-Methylpiperazin-1-yl)-methyl]-benzonitril"],"ocl":{"idCode":"f`qp@@@R]dRbbRLRVxJsn@`jjb@@","coordinates":"!B@W?~ota}Mww~_t`B?k~w_Ta}?k}H?Da}bGuH@da}"},"jcampURL":"./jcamp/167570.jdx","meta":{"mw":215.29898,"mf":"C13H17N3","em":215.142247,"unsaturation":7,"rn":"864069-00-1","mfcd":"MFCD08271956"}},{"smiles":"S2(C(=CC=C2(C=1(OC=CC=1)))C=O)","solvent":"CDCl3","nucleus":"1H","names":["5-(2-furyl)thiophene-2-carbaldehyde","5-(2-Furyl)thiophen-2-carboxaldehyd"],"ocl":{"idCode":"dclD`Nd@cIEEEBdUKmRtmR@@","coordinates":"!BfBsgsBBEyZAjXI~eFLqjG{nTzEL@_`"},"jcampURL":"./jcamp/167576.jdx","meta":{"mw":178.21064,"mf":"C9H6O2S","em":178.00885,"unsaturation":null,"rn":"868755-64-0","mfcd":"MFCD06410178","mpLow":"40","mpHigh":"41"}},{"smiles":"S2(C(C(=O)Cl)=C1(C(OCCO1)=C2))","solvent":"CDCl3","nucleus":"1H","names":["2,3-dihydrothieno[3,4-b][1,4]dioxin-5-carbonyl","chloride"],"ocl":{"idCode":"dclLPDyPbBBDfy[UaWYijjX@@","coordinates":"!Bn@liwyCJzJLzXCaL`za@wbJHH``@O`"},"jcampURL":"./jcamp/167582.jdx","meta":{"mw":204.6327,"mf":"C7H5O3ClS","em":203.964792,"unsaturation":null}},{"smiles":"S2(C(C=O)=C1(C(OCCO1)=C2))","solvent":"CDCl3","nucleus":"1H","names":["2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbaldehyde","2,3-Dihydrothieno[3,4-b][1,4]dioxin-5-carboxaldehyd"],"ocl":{"idCode":"dmLL`FxPBDieU|jUifZj@@","coordinates":"!BupsHCFh@StNU@DOPssp|tCsPP}@"},"jcampURL":"./jcamp/167588.jdx","meta":{"mw":170.18764,"mf":"C7H6O3S","em":170.003765,"unsaturation":null,"rn":"204905-77-1","mfcd":"MFCD01651766","mpLow":"138","mpHigh":"140"}},{"smiles":"S2(C(CO)=C1(C(OCCO1)=C2))","solvent":"CDCl3","nucleus":"1H","names":["2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethanol","2,3-Dihydrothieno[3,4-b][1,4]dioxin-5-ylmethanol"],"ocl":{"idCode":"dmLL`FxPBDieU|jUifjj@@","coordinates":"!BeprHSBh@_qUe@@OPQzS\\LMrp?[@"},"jcampURL":"./jcamp/167594.jdx","meta":{"mw":172.20352,"mf":"C7H8O3S","em":172.019415,"unsaturation":null,"rn":"859851-01-7","mfcd":"MFCD08060539","mpLow":"68","mpHigh":"69"}},{"smiles":"O1(C2(=CSC(=C2(OCC1))C#N))","solvent":"CDCl3","nucleus":"1H","names":["2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonitrile","2,3-Dihydrothieno[3,4-b][1,4]dioxin-5-carbonitril"],"ocl":{"idCode":"dmND`FxPBDieWRjUjWjj@@","coordinates":"!BewQHSK}erdBe@G~e`s@|lEpp@}@"},"jcampURL":"./jcamp/167600.jdx","meta":{"mw":167.1877,"mf":"C7H5NO2S","em":167.004099,"unsaturation":null,"rn":"859851-02-8","mfcd":"MFCD08060540","mpLow":"70"}},{"smiles":"O1(C=2(C(OCC1)=C(SC=2)B3(OC(C(O3)(C)C)(C)C)))","solvent":"CDCl3","nucleus":"1H","names":["5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine","5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin"],"ocl":{"idCode":"fde@Q@F\\EH@PR`RfUeUylTU[QjYjjjjj@@","coordinates":"!By~sXsEi`MxLUx@MHTW|o\\dJH@`a_NTo{?T`w`wpwMtMCJ@"},"jcampURL":"./jcamp/167606.jdx","meta":{"mw":268.13998,"mf":"C12H17O4BS","em":268.09406,"unsaturation":null,"rn":"250726-93-3","mfcd":"MFCD08060541","mpLow":"93","mpHigh":"94"}},{"smiles":"S2(C=C1(C(OCCO1)=C2CNC))","solvent":"CDCl3","nucleus":"1H","names":["N-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethyl)-N-methylamine"],"ocl":{"idCode":"dcnD`NXPBDieUWJgZYjjh@@","coordinates":"!BupsHCJh@StOe@DOPSsp|tCsPsxMCt@"},"jcampURL":"./jcamp/167612.jdx","meta":{"mw":185.24634,"mf":"C8H11NO2S","em":185.051049,"unsaturation":null}},{"smiles":"N1(N=C(C(=C1C)S(Cl)(=O)=O)C)(C2(=CC=CC=C2))","solvent":"CDCl3","nucleus":"1H","names":["3,5-dimethyl-1-phenyl-1H-pyrazole-4-sulfonyl","chloride"],"ocl":{"idCode":"fhiPa@NRQ`DQ@HrJPqQPzIKdoAeiZh@H@@","coordinates":"!B`AzH?KvHgI_@hSVona~LvKasgxW~_{]}RKw~_?y?RGt"},"jcampURL":"./jcamp/167618.jdx","meta":{"mw":270.73934,"mf":"C11H11N2O2ClS","em":270.022975,"unsaturation":null}},{"smiles":"N2(C1(=CC=CC=C1))(N=C(C(=C2C)CO)C)","solvent":"CDCl3","nucleus":"1H","names":["(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methanol","(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)-methanol"],"ocl":{"idCode":"foAQ@@J\\AdRbbatRUNV]TmT@D@@@","coordinates":"!B`DxlYpC~yQ?jGrpXFIL_Y_y?mwvH__y??g~H?P"},"jcampURL":"./jcamp/167624.jdx","meta":{"mw":202.25616,"mf":"C12H14N2O","em":202.110613,"unsaturation":7,"rn":"58789-53-0","mfcd":"MFCD06202725","mpLow":"106","mpHigh":"110"}},{"smiles":"N2(C1(=CC=CC=C1))(N=C(C)C(=C2C)Br)","solvent":"CDCl3","nucleus":"1H","names":["4-bromo-3,5-dimethyl-1-phenyl-1H-pyrazole","4-Bromo-3,5-dimethyl-1-phenyl-1H-pyrazol"],"ocl":{"idCode":"dg}@`BXLSHhhh]DdSG]KU@A@@@","coordinates":"!BKF\\@?nT_za|lFAbSGvW~_{]}bGw~_?y?bOt"},"jcampURL":"./jcamp/167630.jdx","meta":{"mw":251.12634,"mf":"C11H11N2Br","em":250.010559,"unsaturation":7,"rn":"51294-75-8","mfcd":"MFCD00462174"}},{"smiles":"N2(C1(=CC=CC=C1))(N=C(C(=C2C)C#N)C)","solvent":"CDCl3","nucleus":"1H","names":["3,5-dimethyl-1-phenyl-1H-pyrazole-4-carbonitrile","3,5-Dimethyl-1-phenyl-1H-pyrazol-4-carbonitril"],"ocl":{"idCode":"foAp@@@TydRbbatRUNV]tmT@D@@@","coordinates":"!B@k\\BmpC~yQ?jGrpXFIL_Y_y?mwvH__y??g~H?P"},"jcampURL":"./jcamp/167636.jdx","meta":{"mw":197.24034,"mf":"C12H11N3","em":197.095297,"unsaturation":9,"rn":"23198-55-2","mfcd":"MFCD08435888","mpLow":"85","mpHigh":"86"}},{"smiles":"N1(N=C(C(CN)=C1(C))C)(C2(=CC=CC=C2)).Cl","solvent":"DMSO","nucleus":"1H","names":["(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylamine","hydrochloride"],"ocl":{"idCode":"f`apB@HH\\BHPYfY]vcK^fjB`a@@@","coordinates":"!BCNFgdzU`?g}gkG?~kIaw_\\b}G~USfOy?_k|?LXa}"},"jcampURL":"./jcamp/167642.jdx","meta":{"mw":237.73304,"mf":"C12H16N3Cl","em":237.103274,"unsaturation":6}},{"smiles":"C1(=CC=C2(C(=C1)C=NN2))(Br)","solvent":"CDCl3","nucleus":"1H","names":["5-bromo-1H-indazole"],"ocl":{"idCode":"deu@`AdLQIe[ZXY`@iH@@","coordinates":"!Br@NHPdF?r@OH@xE?XIi`EZsg"},"jcampURL":"./jcamp/167648.jdx","meta":{"mw":197.0347,"mf":"C7H5N2Br","em":195.963609,"unsaturation":6}},{"smiles":"N1(N=C(C=C1)I)(C)","solvent":"DMSO","nucleus":"1H","names":["3-iodo-1-methyl-1H-pyrazole","3-Iod-1-methyl-1H-pyrazol"],"ocl":{"idCode":"gOtHDQVILj[MM@@","coordinates":"!BiIoeGpC~FIOjG?y?"},"jcampURL":"./jcamp/167654.jdx","meta":{"mw":207.9977,"mf":"C4H5N2I","em":207.949746,"unsaturation":3,"rn":"92525-10-5","mfcd":"MFCD08435890"}},{"smiles":"S1(C=C(C=C1)C=2(C=C(C=CC=2)C(O)=O))","solvent":"DMSO","nucleus":"1H","names":["3-thien-3-ylbenzoic","acid"],"ocl":{"idCode":"dg|D`Cl@aJUyV{BgZV@HZ@@","coordinates":"!BOzdbMpe_Zulw`w]Bog|w@}^CCzH~OzD@e|L"},"jcampURL":"./jcamp/167660.jdx","meta":{"mw":204.24852,"mf":"C11H8O2S","em":204.0245,"unsaturation":null}},{"smiles":"S1(C=C(C=C1)C=2(C=C(C=CC=2)C(Cl)=O))","solvent":"CDCl3","nucleus":"1H","names":["3-thien-3-ylbenzoyl","chloride"],"ocl":{"idCode":"dg|HPDBHLHR[e[mzSnX@aiH@@","coordinates":"!BjMra@GB]RGr~Op`}BOuHoCy?]bAp[\\BVEBP"},"jcampURL":"./jcamp/167666.jdx","meta":{"mw":222.69458,"mf":"C11H7OClS","em":221.990612,"unsaturation":null}},{"smiles":"S1(C=CC(=C1)C=2(C=C(C=CC=2)C=O))","solvent":"CDCl3","nucleus":"1H","names":["3-thien-3-ylbenzaldehyde"],"ocl":{"idCode":"dk\\H`C@HrQIZIJGBeZV@BX@@","coordinates":"!BOteb]|e_f~mw_S_|@W~woW]}@S~w?G^}"},"jcampURL":"./jcamp/167672.jdx","meta":{"mw":188.24952,"mf":"C11H8OS","em":188.029585,"unsaturation":null}},{"smiles":"S1(C=CC(=C1)C=2(C=C(C=CC=2)CBr))","solvent":"CDCl3","nucleus":"1H","names":["3-[3-(bromomethyl)phenyl]thiophene"],"ocl":{"idCode":"dk\\@P@qMBDee[mX]N`BFd`@","coordinates":"!Bb@JH?X`B?c}H?TbCB@K~_}Z`|Aw@MjQd"},"jcampURL":"./jcamp/167678.jdx","meta":{"mw":253.16246,"mf":"C11H9BrS","em":251.960831,"unsaturation":null}},{"smiles":"[Sn](C=1(C=NC=CC=1))(CCCC)(CCCC)CCCC","solvent":"CDCl3","nucleus":"1H","names":["3-(1,1,1-tributylstannyl)pyridine","3-(1,1,1-Tributylstannyl)-pyridin"],"ocl":{"idCode":"fly`B@E@SDjfUUUuuzjBhJbh@@","coordinates":"!B~NtG{[yp@W?~C{cb~~JGxoomnNwxgX]mA~w{xocb~~K{xh_m"},"jcampURL":"./jcamp/167705.jdx","meta":{"mw":368.15014,"mf":"C17H31NSn","em":369.147849,"unsaturation":null,"rn":"59020-10-9","mfcd":"MFCD00052054","bpLow":"140","bpHigh":146,"bpPressure":0.5}},{"smiles":"O1(C(=CN=C1)C2(=CC=C(C=C2)C#C))","solvent":"CDCl3","nucleus":"1H","names":["5-(4-ethynylphenyl)-1,3-oxazole","5-(4-Ethinylphenyl)-1,3-oxazol"],"ocl":{"idCode":"dk^H@JCIEDhTlbjUjT@K`@@","coordinates":"!BS}JTQK^}C`A}B@F?M?pwoS^}M?qw_X?m"},"jcampURL":"./jcamp/167711.jdx","meta":{"mw":169.18258,"mf":"C11H7NO","em":169.052764,"unsaturation":9,"rn":"501944-63-4","mfcd":"MFCD08435847","mpLow":"76","mpHigh":"77"}},{"smiles":"N1(C)(N=C(C)C(S(=O)(=O)Cl)=C1C)","solvent":"CDCl3","nucleus":"1H","names":["1,3,5-trimethyl-1H-pyrazole-4-sulfonyl","chloride"],"ocl":{"idCode":"dcMDPNeLBH`HrJPqQP}LmKUP@@","coordinates":"!BR@HH?IldKF\\@?nT_za|lFAbSGvW~_p"},"jcampURL":"./jcamp/167717.jdx","meta":{"mw":208.66846,"mf":"C6H9N2O2ClS","em":208.007325,"unsaturation":null}},{"smiles":"S1(CC2(=CC(N)=CC=C2(C1)))(=O)(=O)","solvent":"DMSO","nucleus":"1H","names":["2,2-dioxo-1,3-dihydrobenzo[c]thiophene-5yl","amine"],"ocl":{"idCode":"dcnD`Ma@BLddJRRUMJkU@D@@@","coordinates":"!B@GcH{sMhLy__y]}j}wsw@p|CCwpO_@"},"jcampURL":"./jcamp/167723.jdx","meta":{"mw":183.23046,"mf":"C8H9NO2S","em":183.035399,"unsaturation":null}},{"smiles":"N1(C(C)=C(C(=N1)C)B2(OC(C(O2)(C)C)(C)C))(C)","solvent":"CDCl3","nucleus":"1H","names":["1,3,5-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole"],"ocl":{"idCode":"fhiPb@CN@qEAdbdTTlLTNFF]UUUKUT@@","coordinates":"!Bizqe{z^SIJSyHG?~kJ^_~S_|@OyeGqh_kI`Xd~}e?g|"},"jcampURL":"./jcamp/167729.jdx","meta":{"mw":236.12174,"mf":"C12H21N2O2B","em":236.169608,"unsaturation":null}},{"smiles":"C(C1(=CC(N)=C(C=C1)NC))(=O)OCC","solvent":"CDCl3","nucleus":"1H","names":["ethyl","3-amino-4-(methylamino)benzoate","ethyl 3-amino-4-(methylamino)benzoate","3-Amino-4-(methylamino)-benzoesäureethylester"],"ocl":{"idCode":"dg]D@ELDrJIQIZESkTDDT@@","coordinates":"!B@[|woTc}MpIH@oy?m{uH?Ta}R@K~ota}R@H"},"jcampURL":"./jcamp/167734.jdx","meta":{"mw":194.23316,"mf":"C10H14N2O2","em":194.105528,"unsaturation":5,"rn":"66315-23-9","mfcd":"MFCD04110945","mpLow":"87","mpHigh":"88"}},{"smiles":"N1(C(=C(C=N1)C=O)C)(C=2(C=CC=CC=2))","solvent":"CDCl3","nucleus":"1H","names":["5-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde","5-Methyl-1-phenyl-1H-pyrazol-4-carboxaldehyd"],"ocl":{"idCode":"dg}H@JxLbTTRLRU\\]luL@D@@","coordinates":"!B`DxlY~T_@OxXdq}eza?~_xa}mww~_?y?m?t"},"jcampURL":"./jcamp/167740.jdx","meta":{"mw":186.2134,"mf":"C11H10N2O","em":186.079313,"unsaturation":8,"rn":"98700-50-6","mfcd":"MFCD02681920","mpLow":"76","mpHigh":"77"}},{"smiles":"C=2(N1(C(C=CC=C1)=NN=2))(S)","solvent":"DMSO","nucleus":"1H","names":["[1,2,4]triazolo[4,3-a]pyridine-3-thiol","[1,2,4]Triazolo[4,3-a]pyridin-3-thiol"],"ocl":{"idCode":"dew@`Dp`BDfVuJafZjU`@","coordinates":"!BXAkjXAbS@OzXKDx?LDtpsTz?"},"jcampURL":"./jcamp/167746.jdx","meta":{"mw":151.1927,"mf":"C6H5N3S","em":151.020417,"unsaturation":null,"rn":"6952-68-7","mfcd":"MFCD03783345","mpLow":"211","mpHigh":"214"}},{"smiles":"N3(C=1(C=CC=CC=1))(C(C)=C(B2(OC(C(O2)(C)C)(C)C))C=N3)","solvent":"CDCl3","nucleus":"1H","names":["5-methyl-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole","5-Methyl-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol"],"ocl":{"idCode":"fj}Pb@CN@qEAdbdTTlLRLRVFF]dmUUSTp@T@@@","coordinates":"!Bizqe{z^SIJR}bG?~kJ\\w_S_|YQ|@?abS{vTZG?y?bGtw__z??k~w_P"},"jcampURL":"./jcamp/167752.jdx","meta":{"mw":284.16574,"mf":"C16H21N2O2B","em":284.169608,"unsaturation":null,"rn":"849776-88-1","mfcd":"MFCD06797463","mpLow":"110","mpHigh":"112"}},{"smiles":"N1(N=C(C(C)=N1)C(O)=O)(C2(=CC=CC=C2))","solvent":"DMSO","nucleus":"1H","names":["5-methyl-2-phenyl-2H-1,2,3-triazole-4-carboxylic","acid","5-methyl-2-phenyl-2H-1,2,3-triazole-4-carboxylic acid","5-Methyl-2-phenyl-2H-1,2,3-triazol-4-carbonsäure"],"ocl":{"idCode":"foAp`@BLxAFQSQJHqILyYsSSP@P@@","coordinates":"!Bs\\~?LRqgyQ|@?abSza|lFOy?bGvw__y??g~w?P"},"jcampURL":"./jcamp/167757.jdx","meta":{"mw":203.20046,"mf":"C10H9N3O2","em":203.069477,"unsaturation":8,"rn":"22300-56-7","mfcd":"MFCD00051653","mpLow":"200","mpHigh":"202"}},{"smiles":"Cl.O1(C=3(C=CC(F)=CC=3(C(=N1)C2(CCNCC2))))","solvent":"DMSO","nucleus":"1H","names":["5-fluoro-3-(4-piperidinyl)-1,2-benzisoxazole","hydrochloride","5-fluoro-3-(4-piperidinyl)-1,2-benzisoxazole hydrochloride","5-Fluor-3-(4-piperidinyl)-1,2-benzisoxazol Hydrochlorid"],"ocl":{"idCode":"fhiQA@EAdBHaHXDhdieCDdsde^C@ASUTT@@","coordinates":"!BkBXk^s~fFi|k^rn{za}??f^SyY}SFG|qtmASfELXLm@"},"jcampURL":"./jcamp/167763.jdx","meta":{"mw":256.70716,"mf":"C12H14N2OClF","em":256.077868,"unsaturation":6,"rn":"84163-16-6","mfcd":"MFCD06200879","mpLow":"301","mpHigh":"302"}},{"smiles":"C(=O)(C1(=CC=C(C=C1)C=2(N=NSC=2)))Cl","solvent":"CDCl3","nucleus":"1H","names":["4-(1,2,3-thiadiazol-4-yl)benzoyl","chloride"],"ocl":{"idCode":"dg}HPEM@bKBDfyWY^D{f@Beb@@","coordinates":"!BROw~Ox`B_`AH?TaBb@IH?TbBSlBpSZBfuDP"},"jcampURL":"./jcamp/167769.jdx","meta":{"mw":224.6707,"mf":"C9H5N2OClS","em":223.98111,"unsaturation":null}},{"smiles":"N1(CCC(CC1)C=2(SC(=C(CC(O)=O)N=2)C))(C(OC(C)(C)C)=O)","solvent":"CDCl3","nucleus":"1H","names":["{2-[1-(tert-butoxycarbonyl)piperidin-4-yl]-5-methyl-1,3-thiazol-4-yl}acetic","acid","{2-[1-(tert-butoxycarbonyl)piperidin-4-yl]-5-methyl-1,3-thiazol-4-yl}acetic acid","2-(1-Butoxycarbonylpiperidin)-5-methyl-1,3-thiazol-4-yl)-essigsäure"],"ocl":{"idCode":"fncPR@LV]zJPAFRJJZKIKQFYRXijuLuUTtuUP@@","coordinates":"!BzBrgSBV`hAUjhI}eYk?xuIOhXNV`E[}n~MSm\\JNWXAUfO?cTXAWxuFX?{`@"},"jcampURL":"./jcamp/167775.jdx","meta":{"mw":340.44256,"mf":"C16H24N2O4S","em":340.145678,"unsaturation":null,"rn":"845885-88-3","mfcd":"MFCD06656025","mpLow":"48","mpHigh":"50"}},{"smiles":"NCCNC(OCC=C)=O","solvent":"CDCl3","nucleus":"1H","names":["allyl","N-(2-aminoethyl)carbamate"],"ocl":{"idCode":"deeD@LdDRYUUjjX@@","coordinates":"!B?`BH@c\\BbGvw?X`BmpJHoS]}"},"jcampURL":"./jcamp/167781.jdx","meta":{"mw":144.17328,"mf":"C6H12N2O2","em":144.089878,"unsaturation":2}},{"smiles":"N=2(C(=NC(C=1(SC=CC=1))=CC=2)Cl)","solvent":"CDCl3","nucleus":"1H","names":["2-chloro-4-thien-2-ylpyrimidine","2-Chlor-4-thien-2-ylpyrimidin"],"ocl":{"idCode":"dcm@PDpH`PaIe[mkev@Hfa@@","coordinates":"!Bb@JH__z@bOrH?Ha}?`@ptdz?UKo@fP"},"jcampURL":"./jcamp/167787.jdx","meta":{"mw":196.6607,"mf":"C8H5N2ClS","em":195.986195,"unsaturation":null,"rn":"83726-75-4","mfcd":"MFCD08690327","mpLow":"127","mpHigh":"129"}},{"smiles":"O1(CCCC1(CBr))","solvent":"CDCl3","nucleus":"1H","names":["2-(bromomethyl)tetrahydrofuran"],"ocl":{"idCode":"gOqHLLQIYZzjh@","coordinates":"!BABm`FabSzf@Xk@C~"},"jcampURL":"./jcamp/167793.jdx","meta":{"mw":165.02946,"mf":"C5H9OBr","em":163.983676,"unsaturation":1}},{"smiles":"C(C(=O)Cl)(OC=1(C=CC(=CC=1)Cl))(C)C","solvent":"CDCl3","nucleus":"1H","names":["2-(4-chlorophenoxy)-2-methylpropanoyl","chloride"],"ocl":{"idCode":"dg\\DPNlH`xaIe]ZZf`@jjP@@","coordinates":"!BMpHw__x@MpHw`ox@MxHwoS^B[FLCPs^}?h@"},"jcampURL":"./jcamp/167800.jdx","meta":{"mw":233.0934,"mf":"C10H10O2Cl2","em":232.005784,"unsaturation":5}},{"smiles":"N2(C1(=CC=C(C(CBr)=O)C=C1))(CCOCC2)","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-1-(4-morpholinophenyl)-1-ethanone","2-Brom-1-(4-morpholinophenyl)-ethan-1-on"],"ocl":{"idCode":"f`q`b@EX|CDRVyWYTTg^i`@jjH@@","coordinates":"!B|BJhPzF?BBJ^@LcC|BKpHfcClFI^@JaC|BKpHjaC"},"jcampURL":"./jcamp/167806.jdx","meta":{"mw":284.15216,"mf":"C12H14NO2Br","em":283.02079,"unsaturation":6,"rn":"210832-85-2","mfcd":"MFCD03783555","mpLow":"112","mpHigh":"115"}},{"smiles":"C1(Br)(=CC=C2(C(=C1)CC(N2)=O))","solvent":"DMSO","nucleus":"1H","names":["5-bromo-1,3-dihydro-2H-indol-2-one","5-Bromoxindol","5-Bromo-1,3-dihydro-2H-indol-2-one","5-Brom-1,3-dihydro-2H-indol-2-on"],"ocl":{"idCode":"dmNH`ATLQIe[^fFX@Jd`@","coordinates":"!BzMtXpox_zEwhw_x_LEjpiYrG@Ox"},"jcampURL":"./jcamp/167812.jdx","meta":{"mw":212.04564,"mf":"C8H6NOBr","em":210.963275,"unsaturation":6,"rn":"20870-78-4","mfcd":"MFCD00456998","mpLow":"219","mpHigh":"221"}},{"smiles":"C2(COCCN2(C1(=NC=C(C=C1)I)))","solvent":"CDCl3","nucleus":"1H","names":["4-(5-iodo-2-pyridinyl)morpholine"],"ocl":{"idCode":"dk]H`BxpkDfUvUimN@Bjh`@","coordinates":"!BbGu~_xc|bGvH_Ta|bGvH@gy?bGvH_Wz?"},"jcampURL":"./jcamp/167818.jdx","meta":{"mw":290.09934,"mf":"C9H11N2OI","em":289.991611,"unsaturation":5}},{"smiles":"S2(C=C(N=C2(C1(=CC=CC=C1)))C=O)","solvent":"CDCl3","nucleus":"1H","names":["2-phenyl-1,3-thiazole-4-carbaldehyde","2-Phenyl-1,3-thiazol-4-carboxaldehyd"],"ocl":{"idCode":"dk^H`Lt@aJYyU\\iSidHD`@@","coordinates":"!BzBsgKNV`XNWjhHRTic}SFFCeXNU?LZX?"},"jcampURL":"./jcamp/167824.jdx","meta":{"mw":189.23758,"mf":"C10H7NOS","em":189.024834,"unsaturation":null,"rn":"20949-81-9","mfcd":"MFCD02681934","mpLow":"51","mpHigh":"52"}},{"smiles":"[N+](C=1(C(C(=O)O)=CC=C(C=1)Cl))([O-])=O","solvent":"DMSO","nucleus":"1H","names":["4-chloro-2-nitrobenzoic","acid"],"ocl":{"idCode":"dknBaFF]LHaiglbbRfbLkh@ai`@@","coordinates":"!BbDKHO_x@JHKHPda}olC~_t`BRHK~@La}"},"jcampURL":"./jcamp/167830.jdx","meta":{"mw":201.56476,"mf":"C7H4NO4Cl","em":200.982886,"unsaturation":6}},{"smiles":"C=2(C=C(C=CC=2(N1(C=CC=N1)))S(Cl)(=O)=O)","solvent":"CDCl3","nucleus":"1H","names":["4-(1H-pyrazol-1-yl)benzenesulfonyl","chloride"],"ocl":{"idCode":"foAPa@EZQ`DQ@HrJPqIYQHTkNe`@jT`@@","coordinates":"!BRGvdfqn[R@IH__x@R@JH@ox@R@JN`CAMHJ[Ta@"},"jcampURL":"./jcamp/167836.jdx","meta":{"mw":242.68558,"mf":"C9H7N2O2ClS","em":241.991675,"unsaturation":null}},{"smiles":"C=2(C=C(C=O)C=CC=2(N1(C=CN=C1)))","solvent":"CDCl3","nucleus":"1H","names":["4-(1H-imidazol-1-yl)benzaldehyde"],"ocl":{"idCode":"dk]H@AtDee]e[mM`@jT`@","coordinates":"!BRGuH@ox@RGvH@d`BRGuH@hz@LDt`imRD"},"jcampURL":"./jcamp/167842.jdx","meta":{"mw":172.18652,"mf":"C10H8N2O","em":172.063663,"unsaturation":8}},{"smiles":"N1(CCCNCC1)","solvent":"CDCl3","nucleus":"1H","names":["Hexahydro-1,4-diazepine"],"ocl":{"idCode":"gOt@ATiUkjj`@","coordinates":"!BBq\\@?kj?uGlPSRe_"},"jcampURL":"./jcamp/167848.jdx","meta":{"mw":100.16428,"mf":"C5H12N2","em":100.100048,"unsaturation":1}},{"smiles":"O1(N=C(N=C1C2(=CC(=CC=C2)C(F)(F)F))CCl)","solvent":"CDCl3","nucleus":"1H","names":["3-(chloromethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole","3-(Chlormethyl)-5-[3-(trifluormethyl)-phenyl]-1,2,4-oxadiazol"],"ocl":{"idCode":"fhiQ@`LDhBH]H^d@rFQJIYQIPrTYhuML@EU@@@","coordinates":"!B`DxlY~T_@OxXd~h_XFVDUF[_XFW`yZ[_aERYpFAeeup"},"jcampURL":"./jcamp/167856.jdx","meta":{"mw":262.61764,"mf":"C10H6N2OClF3","em":262.012074,"unsaturation":7,"rn":"175205-63-7","mfcd":"MFCD00084969","mpLow":"34","mpHigh":"35"}},{"smiles":"N2(C=1(C(C=O)=CC=CC=1))(CCOCC2)","solvent":"CDCl3","nucleus":"1H","names":["2-morpholinobenzaldehyde","2-Morpholinobenzaldehyd"],"ocl":{"idCode":"dg~D@JBtefV]~T{XHJJb@@","coordinates":"!BRGw~otc}]wuH`hE??g}~`Dc}MwuH@h`BROt"},"jcampURL":"./jcamp/167862.jdx","meta":{"mw":191.22922,"mf":"C11H13NO2","em":191.094629,"unsaturation":6,"rn":"58028-76-5","mfcd":"MFCD00662562","mpLow":"45","mpHigh":"46"}},{"smiles":"C=2(C=C(N)C=CC=2(N1(N=CN=C1)))","solvent":"CDCl3","nucleus":"1H","names":["4-(1H-1,2,4-triazol-1-yl)aniline","4-(1H-1,2,4-Triazol-1-yl)-anilin"],"ocl":{"idCode":"dcl`@@bmrQQJEKETkMP@R@@","coordinates":"!BSsKTaC]}chA}RC\\B?g~w_S]}?g|w_P"},"jcampURL":"./jcamp/167868.jdx","meta":{"mw":160.17952,"mf":"C8H8N4","em":160.074896,"unsaturation":7,"rn":"6523-49-5","mfcd":"MFCD00171470","mpLow":"142","mpHigh":"144"}},{"smiles":"C1(C(=O)CBr)(=CC(F)=CC=C1)","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-1-(3-fluorophenyl)ethan-1-one"],"ocl":{"idCode":"dmtHPLCDfPRVyVEZX@`@@","coordinates":"!BROtH@ox@bGuH@oy?RGuH_X`B?g|"},"jcampURL":"./jcamp/167874.jdx","meta":{"mw":217.03664,"mf":"C8H6OBrF","em":215.958604,"unsaturation":5}},{"smiles":"N2(C1(=CC=C(C=C1)CN))(CCN(CC2)C)","solvent":"CDCl3","nucleus":"1H","names":["4-(4-methylpiperazino)benzylamine","4-(4-Methylpiperazino)-benzylamin"],"ocl":{"idCode":"foAp@@@J\\eSJk{|UKUPTDUP@@","coordinates":"!BMww~PLa}UpI~O|`BJ@HwOU]}JGtA_t`BUwvw@`"},"jcampURL":"./jcamp/167880.jdx","ranges":[{"from":2.29,"to":2.3899999999999997,"integration":3,"signals":[{"delta":2.34,"nbAtoms":3,"multiplicity":"s","atoms":[27,28,29],"diaIDs":["f`qpB@HR\\BYRUe]e_`kNj@BjjH@GzPPBIU@","f`qpB@D\\|BYRVUvUugCVjjh@J`@GzPPBIU@"]}]},{"from":2.52,"to":2.6199999999999997,"integration":4,"signals":[{"delta":2.57,"nbAtoms":4,"multiplicity":"m","atoms":[21,22,23,24],"diaIDs":["f`qpB@DL|BYRYe~UugCVjjh@JbDJ@Ot``DRj@"]}]},{"from":3.1300000000000003,"to":3.23,"integration":4,"signals":[{"delta":3.18,"nbAtoms":4,"multiplicity":"m","atoms":[15,16,17,18],"diaIDs":["f`qpB@DL|BYrJJIQIHyLdZuUPTATPaPA~dD@bUP"]}]},{"from":3.72,"to":3.82,"integration":1,"signals":[{"delta":3.77,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]},{"from":6.8391375000000005,"to":6.9608625,"integration":2,"signals":[{"delta":6.9,"nbAtoms":2,"multiplicity":"d","atoms":[19,20],"diaIDs":["f`qpB@BV\\BYrJJIQIKHldYtDEEUQ@@RB@QJh"],"js":[{"coupling":8.69,"multiplicity":"d"}]}]},{"from":7.1389375,"to":7.2610625,"integration":2,"signals":[{"delta":7.2,"nbAtoms":2,"multiplicity":"d","atoms":[25,26],"diaIDs":["f`qpB@AR\\BYrJJIIFIKLyYtAAUUQ@@RB@QJh"],"js":[{"coupling":8.85,"multiplicity":"d"}]}]}],"meta":{"mw":205.30386,"mf":"C12H19N3","em":205.157897,"unsaturation":5,"rn":"216144-45-5","mfcd":"MFCD03086117","bpLow":"154","bpHigh":156,"bpPressure":1.5}},{"smiles":"C(C=1(C=C(C)C(=CC=1)N))(=O)OC","solvent":"DMSO","nucleus":"1H","names":["methyl","4-amino-3-methylbenzoate"],"ocl":{"idCode":"dcND@MADfVulYZ`@h@@","coordinates":"!B?hBH@c\\BRGvw__x@mpJw@ox@Mwtw@`"},"jcampURL":"./jcamp/167886.jdx","meta":{"mw":165.19134,"mf":"C9H11NO2","em":165.078979,"unsaturation":5}},{"smiles":"S1(C(=C(N=C1C=2(C=NC=CN=2))C)C(=O)CBr)","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-1-[4-methyl-2-(2-pyrazinyl)-1,3-thiazol-5-yl]-1-ethanone","2-Brom-1-[4-methyl-2-(2-pyrazinyl)-1,3-thiazol-5-yl]-ethan-1-on"],"ocl":{"idCode":"f`qqA@AZ]`FIPHrISQJHqI\\D{uMMT@B@@@","coordinates":"!BXAhDJyg_XAhXd~i`FJp@?eLXXFVDUF[_XFW`yZ[_"},"jcampURL":"./jcamp/167892.jdx","ranges":[{"from":2.73,"to":2.8299999999999996,"integration":3,"signals":[{"delta":2.78,"nbAtoms":3,"multiplicity":"s","atoms":[18,19,20],"diaIDs":["fhiqC@DTdxDrHHCbYEDhmLdeCSbmPADuSP`@RB@QJh","fhiqC@LZ}HDrpHmbIKKOMktYxMRuLDA@@Ot``DRj@"]}]},{"from":4.2,"to":4.3,"integration":2,"signals":[{"delta":4.25,"nbAtoms":2,"multiplicity":"s","atoms":[16,17],"diaIDs":["fhiqC@DTdxDrHHCbYEDeMLdeCSbmPADuSP`@RB@QJh","fhiqC@DTdxDrHHCbYEDeeDdeCQbmP@TuSP`@RB@QJh"]}]},{"from":8.484862499999998,"to":8.683162500000002,"integration":2,"signals":[{"delta":8.54,"nbAtoms":1,"multiplicity":"dd","atoms":[23],"diaIDs":["fhiqC@IF|PDrcDXDYEMMDhcDdJW`uMMT@BPaPA~dD@bUP"],"js":[{"coupling":1.58,"multiplicity":"d"},{"coupling":2.53,"multiplicity":"d"}]},{"delta":8.63,"nbAtoms":1,"multiplicity":"d","atoms":[21],"diaIDs":["fhiqC@LZ}HDrpHmbIKKOMktYxMRuLDA@@Ot``DRj@"],"js":[{"coupling":2.53,"multiplicity":"d"}]}]},{"from":9.348025,"to":9.451975000000001,"integration":1,"signals":[{"delta":9.4,"nbAtoms":1,"multiplicity":"d","atoms":[22],"diaIDs":["fhiqC@IF|PDrcDXDYEMMDhcDdJW`uMMT@BPaPA~dD@bUP"],"js":[{"coupling":1.58,"multiplicity":"d"}]}]}],"meta":{"mw":298.16352,"mf":"C10H8N3OBrS","em":296.957143,"unsaturation":null,"rn":"423768-43-8","mfcd":"MFCD03407321","mpLow":"100"}},{"smiles":"N1(C(CO)=NC=C1)(C)","solvent":"CDCl3","nucleus":"1H","names":["(1-methyl-1H-imidazol-2-yl)methanol","(1-Methyl-1H-imidazol-2-yl)-methanol"],"ocl":{"idCode":"daEH@LHDeejZfjP@","coordinates":"!BABm`Fni`FIL@?abl?g|"},"jcampURL":"./jcamp/167898.jdx","meta":{"mw":112.13152,"mf":"C5H8N2O","em":112.063663,"unsaturation":3,"rn":"17334-08-6","mfcd":"MFCD00964673","mpLow":"107","mpHigh":"111"}},{"smiles":"C1(=CC(=CC2(=C1C(CC2)=O))NC(=O)C)","solvent":"DMSO","nucleus":"1H","names":["N1-(1-oxo-2,3-dihydro-1H-inden-5-yl)acetamide","N1-(1-Oxo-2,3-dihydro-1H-inden-5-yl)-acetamid"],"ocl":{"idCode":"dg~D@E@tfYWubXYZB@ih@@","coordinates":"!B@W|xDt_cY\\?`yekO]MmtV~@V}Eo`Enhp]Ml"},"jcampURL":"./jcamp/167904.jdx","meta":{"mw":189.21334,"mf":"C11H11NO2","em":189.078979,"unsaturation":7,"rn":"58161-35-6","mfcd":"MFCD00099465","mpLow":"172"}},{"smiles":"C=2(N1(C=CC=C1))(C=C(C=O)C=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["3-(1H-pyrrol-1-yl)benzaldehyde","3-(1H-Pyrrol-1-yl)-benzaldehyd"],"ocl":{"idCode":"dk^H@NAIYV{VGSX@beH@@","coordinates":"!BR@IH_T`B?g}H_Xa}R@K~_tz@LDt`imRD"},"jcampURL":"./jcamp/167910.jdx","ranges":[{"from":6.344875,"to":6.455125000000001,"integration":2,"signals":[{"delta":6.4,"nbAtoms":2,"multiplicity":"t","atoms":[20,21],"diaIDs":["dg~H`BlIgHhdmDeBUKltp@S@@RDADj`","dg~H`DlIgHhheBeCSKmMP@R`@RDADj`"],"js":[{"coupling":2.05,"multiplicity":"t"}]}]},{"from":7.104475,"to":7.215525,"integration":2,"signals":[{"delta":7.16,"nbAtoms":2,"multiplicity":"t","atoms":[18,19],"diaIDs":["dg~H`DlIgHhheBeCSKmMP@R`@RDADj`","dg~H`BlIgHhdmDeBUKltp@S@@RDADj`"],"js":[{"coupling":2.21,"multiplicity":"t"}]}]},{"from":7.55,"to":7.8088875,"integration":3,"signals":[{"delta":7.6,"nbAtoms":1,"multiplicity":"m","atoms":[16],"diaIDs":["dg~H`BtIeIfYgUeNxHJaT`A~dHBIU@"]},{"delta":7.67,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":8.69,"multiplicity":"d"}]},{"delta":7.75,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":7.11,"multiplicity":"d"}]}]},{"from":7.8500000000000005,"to":7.95,"integration":1,"signals":[{"delta":7.9,"nbAtoms":1,"multiplicity":"s","atoms":[14],"diaIDs":["dg~H`FtIeIeY[VnNx@biT`A~dHBIU@"]}]},{"from":10.01,"to":10.110000000000001,"integration":1,"signals":[{"delta":10.06,"nbAtoms":1,"multiplicity":"s","atoms":[13],"diaIDs":["dg~H`BlIgHhheEdbtklDEBrP@RDADj`"]}]}],"meta":{"mw":171.19846,"mf":"C11H9NO","em":171.068414,"unsaturation":8,"rn":"129747-77-9","mfcd":"MFCD03086140","mpLow":"54","mpHigh":"57"}},{"smiles":"O2(N=C(CCl)C=C2(C=1(SC=CC=1)))","solvent":"CDCl3","nucleus":"1H","names":["3-(chloromethyl)-5-thien-2-ylisoxazole","3-(Chlormethyl)-5-thien-2-ylisoxazol"],"ocl":{"idCode":"dcnHPLhH`PaIY]eievfffi@@","coordinates":"!B`DxlY~T_@OxXd~h_XFTXKAkoFEL@?`"},"jcampURL":"./jcamp/167916.jdx","meta":{"mw":199.66064,"mf":"C8H6NOClS","em":198.985861,"unsaturation":null,"rn":"863669-57-2","mfcd":"MFCD07339176","mpLow":"32","mpHigh":"34"}},{"smiles":"C(=O)C=1(C=CC2(=C(C=1)N=NN2C))","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-1H-1,2,3-benzotriazole-5-carbaldehyde","1-Methyl-1H-1,2,3-benzotriazol-5-carboxaldehyd"],"ocl":{"idCode":"dcoH@NePRVUmvFUX@ah`@","coordinates":"!BR@IH_XbB?g}H?Xa}DIhAOvrgdFVZ{p"},"jcampURL":"./jcamp/167922.jdx","ranges":[{"from":4.3100000000000005,"to":4.41,"integration":3,"signals":[{"delta":4.36,"nbAtoms":3,"multiplicity":"s","atoms":[16,17,18],"diaIDs":["dk_H`DrcBYRVVuvfeZi@BX@GzP`HeT"]}]},{"from":7.5691375,"to":7.6908625,"integration":1,"signals":[{"delta":7.63,"nbAtoms":1,"multiplicity":"d","atoms":[15],"diaIDs":["dk_H`IWQBYRYeUynWXBAja@GzP`HeT"],"js":[{"coupling":8.69,"multiplicity":"d"}]}]},{"from":8.0277625,"to":8.1522375,"integration":1,"signals":[{"delta":8.09,"nbAtoms":1,"multiplicity":"dd","atoms":[14],"diaIDs":["dk_H`BzSBYrJJIQQMezXHJbQ@GzP`HeT"],"js":[{"coupling":1.26,"multiplicity":"d"},{"coupling":8.53,"multiplicity":"d"}]}]},{"from":8.498812500000001,"to":8.6011875,"integration":1,"signals":[{"delta":8.55,"nbAtoms":1,"multiplicity":"d","atoms":[13],"diaIDs":["dk_H`FWYBYrJJJIIWaWXB`Vb@GzP`HeT"],"js":[{"coupling":0.95,"multiplicity":"d"}]}]},{"from":10.09,"to":10.190000000000001,"integration":1,"signals":[{"delta":10.14,"nbAtoms":1,"multiplicity":"s","atoms":[12],"diaIDs":["dk_H`AWTBYR[e[_iWY`BFb@GzP`HeT"]}]}],"meta":{"mw":161.16358,"mf":"C8H7N3O","em":161.058912,"unsaturation":7,"rn":"499770-67-1","mfcd":"MFCD03407337","mpLow":"162"}},{"smiles":"C=1(C(C(=O)O)=CC=CN=1)(N2(CCOCC2))","solvent":"DMSO","nucleus":"1H","names":["2-morpholinonicotinic","acid","2-morpholinonicotinic acid","2-Morpholinonicotinsäure"],"ocl":{"idCode":"foAQ`@F\\@avQSQQIPiBeYsPDEUD@@","coordinates":"!B`[|w_T`C?g~H@ha}mwwH_\\`BupK~o{]}uww~op"},"jcampURL":"./jcamp/167928.jdx","ranges":[{"from":3.2600000000000002,"to":3.36,"integration":4,"signals":[{"delta":3.31,"nbAtoms":4,"multiplicity":"m","atoms":[19,20,21,22],"diaIDs":["f`qQb@D\\X{pIeIfV]mfRMZjhH`ZHPh@RB@QJh","f`qQb@DLl{pIeIe[eVZ\\Mz@Hjih`@_iA@HeT","f`qQb@JBP{pIeIeWeejLMZjj@`ZHPh@RB@QJh"]}]},{"from":3.62,"to":3.7199999999999998,"integration":4,"signals":[{"delta":3.67,"nbAtoms":4,"multiplicity":"m","atoms":[23,24,25,26],"diaIDs":["f`qQb@JBP{pIeIeWeejLMZjj@`ZHPh@RB@QJh","f`qQb@BBdkpIgHhddeEBeQcoP@TuUD@C}HHADj`"]}]},{"from":6.8048,"to":6.9352,"integration":1,"signals":[{"delta":6.87,"nbAtoms":1,"multiplicity":"dd","atoms":[17],"diaIDs":["f`qQb@D\\X{pIeIfV]mfRMZjhH`ZHPh@RB@QJh"],"js":[{"coupling":4.74,"multiplicity":"d"},{"coupling":7.42,"multiplicity":"d"}]}]},{"from":7.8879625,"to":8.0120375,"integration":1,"signals":[{"delta":7.95,"nbAtoms":1,"multiplicity":"dd","atoms":[16],"diaIDs":["f`qQb@NBdkpIgHhheECBdscoPDDuUD@C}HHADj`"],"js":[{"coupling":7.58,"multiplicity":"d"},{"coupling":2.05,"multiplicity":"d"}]}]},{"from":8.2217,"to":8.338299999999998,"integration":1,"signals":[{"delta":8.28,"nbAtoms":1,"multiplicity":"dd","atoms":[18],"diaIDs":["f`qQb@D\\X{pIeIfV]mfRMZjhH`ZHPh@RB@QJh"],"js":[{"coupling":1.9,"multiplicity":"d"},{"coupling":4.74,"multiplicity":"d"}]}]},{"from":13.09,"to":13.190000000000001,"integration":1,"signals":[{"delta":13.14,"nbAtoms":1,"multiplicity":"s","atoms":[15],"diaIDs":["f`qQb@NBacpIgHeMEDeBeISoTpDEUD@C}HHADj`"]}]}],"meta":{"mw":208.21628,"mf":"C10H12N2O3","em":208.084793,"unsaturation":6,"rn":"423768-54-1","mfcd":"MFCD03086193","mpLow":"129","mpHigh":"133"}},{"smiles":"C=1(C2(=C(C=C(C(O)=O)C=1)C=CS2))","solvent":"DMSO","nucleus":"1H","names":["1-benzothiophene-5-carboxylic","acid","1-benzothiophene-5-carboxylic acid","1-Benzothiophen-5-carbonsäure"],"ocl":{"idCode":"dclD`Et@aJYWvrnF`PIh@@","coordinates":"!B{yilF@F@uwuSVM^BmtHwoS^B?`@woP"},"jcampURL":"./jcamp/167934.jdx","ranges":[{"from":7.5632875,"to":7.6767125,"integration":1,"signals":[{"delta":7.62,"nbAtoms":1,"multiplicity":"d","atoms":[14],"diaIDs":["dk\\DPAdIgPaIfYeVWS``fIH@_iB@bUP"],"js":[{"coupling":5.37,"multiplicity":"d"}]}]},{"from":7.8232875,"to":7.9626375000000005,"integration":2,"signals":[{"delta":7.88,"nbAtoms":1,"multiplicity":"d","atoms":[12],"diaIDs":["dk\\DPMLId`cHhhdhkFGi``bfD@_iB@bUP"],"js":[{"coupling":5.37,"multiplicity":"d"}]},{"delta":7.9,"nbAtoms":1,"multiplicity":"dd","atoms":[16],"diaIDs":["dk\\DPMLIe`aIfUwbXYiB@f`@_iB@bUP"],"js":[{"coupling":1.58,"multiplicity":"d"},{"coupling":8.53,"multiplicity":"d"}]}]},{"from":8.089337500000001,"to":8.2106625,"integration":1,"signals":[{"delta":8.15,"nbAtoms":1,"multiplicity":"d","atoms":[13],"diaIDs":["dk\\DPNDIePcHhheDbfgS``XjD@_iB@bUP"],"js":[{"coupling":8.53,"multiplicity":"d"}]}]},{"from":8.468225,"to":8.571774999999999,"integration":1,"signals":[{"delta":8.52,"nbAtoms":1,"multiplicity":"d","atoms":[15],"diaIDs":["dk\\DPHpIgPaI[e[QgSi`@iH@_iB@bUP"],"js":[{"coupling":1.42,"multiplicity":"d"}]}]},{"from":12.93,"to":13.030000000000001,"integration":1,"signals":[{"delta":12.98,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]}],"meta":{"mw":178.21064,"mf":"C9H6O2S","em":178.00885,"unsaturation":null,"rn":"2060-64-2","mfcd":"MFCD04974042","mpLow":"213","mpHigh":"214"}},{"smiles":"C=1(C2(=C(C=C(C(Cl)=O)C=1)C=CS2))","solvent":"CDCl3","nucleus":"1H","names":["1-benzothiophene-5-carbonyl","chloride"],"ocl":{"idCode":"dclHPDBHTHR[e[^E]f@Bd`@","coordinates":"!BRHK~@Hb}RHK~_|b}bKu~o~CjxJTlIp"},"jcampURL":"./jcamp/167940.jdx","ranges":[{"from":7.4328875000000005,"to":7.5471125,"integration":1,"signals":[{"delta":7.49,"nbAtoms":1,"multiplicity":"dd","atoms":[15],"diaIDs":["dk\\HpCBYXHvHRYe]xfFZP`JX@GzP`HeT"],"js":[{"coupling":5.37,"multiplicity":"d"},{"coupling":0.32,"multiplicity":"d"}]}]},{"from":7.55,"to":7.6499999999999995,"integration":1,"signals":[{"delta":7.6,"nbAtoms":1,"multiplicity":"m","atoms":[16],"diaIDs":["dk\\HpCBYPHvHRYUWXjFZZ@JP@GzP`HeT"]}]},{"from":7.930000000000001,"to":8.09,"integration":2,"signals":[{"delta":7.98,"nbAtoms":1,"multiplicity":"m","atoms":[14],"diaIDs":["dk\\HpIBYFHtHRYfYUetxHJRR@GzP`HeT"]},{"delta":8.04,"nbAtoms":1,"multiplicity":"m","atoms":[13],"diaIDs":["dk\\HpABYzHTHrJJIQHiitxHIJa@GzP`HeT"]}]},{"from":8.598225000000001,"to":8.701775,"integration":1,"signals":[{"delta":8.65,"nbAtoms":1,"multiplicity":"d","atoms":[12],"diaIDs":["dk\\HpCBYHHvHrJJIJJqazXHHjQ@GzP`HeT"],"js":[{"coupling":1.42,"multiplicity":"d"}]}]}],"meta":{"mw":196.6567,"mf":"C9H5OClS","em":195.974962,"unsaturation":null}},{"smiles":"C=1(C2(=C(C=C(CN)C=1)C=CS2))","solvent":"CDCl3","nucleus":"1H","names":["1-benzothiophen-5-ylmethylamine"],"ocl":{"idCode":"dmN@`E@HRfU}rnF`PJ`@@","coordinates":"!BgyjlF@D@M?wSfC^B]xJw_W\\Bmwt"},"jcampURL":"./jcamp/167946.jdx","ranges":[{"from":3.95,"to":4.05,"integration":2,"signals":[{"delta":4,"nbAtoms":2,"multiplicity":"s","atoms":[16,17],"diaIDs":["dcn@PHBYTHRUe[^E]j@Bd`A~dHBIU@"]}]},{"from":7.2471625,"to":7.372837499999999,"integration":2,"signals":[{"delta":7.31,"nbAtoms":1,"multiplicity":"dd","atoms":[15],"diaIDs":["dcn@PDBYTHR[e[^E]j@Bdhb`GzP`HeT"],"js":[{"coupling":2.21,"multiplicity":"d"},{"coupling":8.06,"multiplicity":"d"}]},{"delta":7.31,"nbAtoms":1,"multiplicity":"d","atoms":[13],"diaIDs":["dcn@PIBYTHRYfUVE]`Hbd`A~dHBIU@"],"js":[{"coupling":5.53,"multiplicity":"d"}]}]},{"from":7.3930875,"to":7.5069125,"integration":1,"signals":[{"delta":7.45,"nbAtoms":1,"multiplicity":"d","atoms":[11],"diaIDs":["dcn@PMBYHHrJJIJJlOSAAEP`C}HPDRj@"],"js":[{"coupling":5.53,"multiplicity":"d"}]}]},{"from":7.72,"to":7.9004625,"integration":2,"signals":[{"delta":7.77,"nbAtoms":1,"multiplicity":"s","atoms":[14],"diaIDs":["dcn@PDBYTHR[e[^E]j@Bdhb`GzP`HeT"]},{"delta":7.84,"nbAtoms":1,"multiplicity":"d","atoms":[12],"diaIDs":["dcn@PABYdHRYeUvy]`HJhPA~dHBIU@"],"js":[{"coupling":8.37,"multiplicity":"d"}]}]}],"meta":{"mw":163.24346,"mf":"C9H9NS","em":163.045569,"unsaturation":null}},{"smiles":"C=1(C2(=C(C=C(N)C=1)C=CS2))","solvent":"CDCl3","nucleus":"1H","names":["1-benzothiophen-5-amine","1-Benzothiophen-5-amin"],"ocl":{"idCode":"dev@`I@HRfUJxZA@h@@","coordinates":"!BgyjlF@D@M?wSfC^B]xJw_W\\B"},"jcampURL":"./jcamp/167952.jdx","ranges":[{"from":6.726375,"to":6.853625,"integration":1,"signals":[{"delta":6.79,"nbAtoms":1,"multiplicity":"dd","atoms":[14],"diaIDs":["dmN@PHBYdHRVUm[iV`@iH@_iB@bUP"],"js":[{"coupling":2.37,"multiplicity":"d"},{"coupling":8.53,"multiplicity":"d"}]}]},{"from":7.057037500000001,"to":7.2067125,"integration":2,"signals":[{"delta":7.11,"nbAtoms":1,"multiplicity":"d","atoms":[13],"diaIDs":["dmN@PHBYdHRVUm[iV`@iH@_iB@bUP"],"js":[{"coupling":2.37,"multiplicity":"d"}]},{"delta":7.15,"nbAtoms":1,"multiplicity":"d","atoms":[12],"diaIDs":["dmN@PBBYdHRYfuXYVBBIH@_iB@bUP"],"js":[{"coupling":5.37,"multiplicity":"d"}]}]},{"from":7.3332875,"to":7.446712499999999,"integration":1,"signals":[{"delta":7.39,"nbAtoms":1,"multiplicity":"d","atoms":[10],"diaIDs":["dmN@PEBYHHRYeYX^fBBJD@_iB@bUP"],"js":[{"coupling":5.37,"multiplicity":"d"}]}]},{"from":7.579337499999999,"to":7.7006625,"integration":1,"signals":[{"delta":7.64,"nbAtoms":1,"multiplicity":"d","atoms":[11],"diaIDs":["dmN@PBBYDHRYgU[iVB@jD@_iB@bUP"],"js":[{"coupling":8.53,"multiplicity":"d"}]}]}],"meta":{"mw":149.21658,"mf":"C8H7NS","em":149.029919,"unsaturation":null,"rn":"20532-28-9","mfcd":"MFCD04115381","mpLow":"72","mpHigh":"75"}},{"smiles":"N1(C(=CN=C1(C))C=O)(C)","solvent":"CDCl3","nucleus":"1H","names":["1,2-dimethyl-1H-imidazole-5-carbaldehyde","1,2-Dimethyl-1H-imidazol-5-carboxaldehyd"],"ocl":{"idCode":"dieH@LxDefVnZZi@@","coordinates":"!BaBo`FaaSFf@XK@F?@OyH?P"},"jcampURL":"./jcamp/167958.jdx","ranges":[{"from":2.39,"to":2.4899999999999998,"integration":3,"signals":[{"delta":2.44,"nbAtoms":3,"multiplicity":"s","atoms":[14,15,16],"diaIDs":["deUH`LJPfTeeoijZjT@_iB@bUP","deUH`BE@fTfyeXYijd@_iB@bUP"]}]},{"from":3.8200000000000003,"to":3.92,"integration":3,"signals":[{"delta":3.87,"nbAtoms":3,"multiplicity":"s","atoms":[11,12,13],"diaIDs":["deUH`DzPfTef[kjifX@_iB@bUP","deUH`LJPfTeeoijZjT@_iB@bUP"]}]},{"from":7.61,"to":7.71,"integration":1,"signals":[{"delta":7.66,"nbAtoms":1,"multiplicity":"s","atoms":[10],"diaIDs":["deUH`DzPfTef[kjifX@_iB@bUP"]}]},{"from":9.59,"to":9.690000000000001,"integration":1,"signals":[{"delta":9.64,"nbAtoms":1,"multiplicity":"s","atoms":[9],"diaIDs":["deUH`DjPfTfVUJjVjX@_iB@bUP"]}]}],"meta":{"mw":124.14252,"mf":"C6H8N2O","em":124.063663,"unsaturation":4,"rn":"24134-12-1","mfcd":"MFCD06589827","mpLow":"76","mpHigh":"77"}},{"smiles":"N1(C(C)=NC=C1Br)(C)","solvent":"CDCl3","nucleus":"1H","names":["5-bromo-1,2-dimethyl-1H-imidazole","5-Brom-1,2-dimethyl-1H-imidazol"],"ocl":{"idCode":"daE@`DXLQIfTfijd@@","coordinates":"!BBHHXTqi`FBpAopC~ROt"},"jcampURL":"./jcamp/167964.jdx","ranges":[{"from":2.3400000000000003,"to":2.44,"integration":3,"signals":[{"delta":2.39,"nbAtoms":3,"multiplicity":"s","atoms":[12,13,14],"diaIDs":["die@PLHId\\QIY[ijZjPA~dHBIU@"]}]},{"from":3.4400000000000004,"to":3.54,"integration":3,"signals":[{"delta":3.49,"nbAtoms":3,"multiplicity":"s","atoms":[9,10,11],"diaIDs":["die@PDxIflQIYf[jjV`A~dHBIU@"]}]},{"from":6.82,"to":6.92,"integration":1,"signals":[{"delta":6.87,"nbAtoms":1,"multiplicity":"s","atoms":[8],"diaIDs":["die@PDXIflQIegIjVj`A~dHBIU@"]}]}],"meta":{"mw":175.02858,"mf":"C5H7N2Br","em":173.979259,"unsaturation":3,"rn":"24134-09-6","mfcd":"MFCD06659905","mpLow":"91","mpHigh":"94"}},{"smiles":"C1(=CC=CN2(C(=CN=C12)C(=O)O))","solvent":"DMSO","nucleus":"1H","names":["imidazo[1,2-a]pyridine-3-carboxylic","acid","imidazo[1,2-a]pyridine-3-carboxylic acid","Imidazo[1,2-a]pyridin-3-carbonsäure"],"ocl":{"idCode":"dcmD@BDDR[fUvE]ZfjU`@","coordinates":"!BYlA{uNCjFINZXI`lck|@_mAMtDvNop"},"jcampURL":"./jcamp/167970.jdx","ranges":[{"from":7.1012375,"to":7.2387625,"integration":1,"signals":[{"delta":7.17,"nbAtoms":1,"multiplicity":"td","atoms":[16],"diaIDs":["dk]D`DjUBYRYYVTjtzVjYZ@GzP`HeT"],"js":[{"coupling":6.95,"multiplicity":"t"},{"coupling":1.11,"multiplicity":"d"}]}]},{"from":7.429075,"to":7.570925,"integration":1,"signals":[{"delta":7.5,"nbAtoms":1,"multiplicity":"ddd","atoms":[17],"diaIDs":["dk]D`JfLBYRVye_itzZZiV@GzP`HeT"],"js":[{"coupling":1.26,"multiplicity":"d"},{"coupling":8.69,"multiplicity":"d"},{"coupling":6.79,"multiplicity":"d"}]}]},{"from":7.68875,"to":7.81125,"integration":1,"signals":[{"delta":7.75,"nbAtoms":1,"multiplicity":"d","atoms":[15],"diaIDs":["dk]D`D{SBYrJJIQRqayZZfef@GzP`HeT"],"js":[{"coupling":9,"multiplicity":"d"}]}]},{"from":8.129999999999999,"to":8.23,"integration":1,"signals":[{"delta":8.18,"nbAtoms":1,"multiplicity":"s","atoms":[13],"diaIDs":["dk]D`F{SBYRYVwZnFYiZii@GzP`HeT"]}]},{"from":9.2813125,"to":9.3986875,"integration":1,"signals":[{"delta":9.34,"nbAtoms":1,"multiplicity":"d","atoms":[14],"diaIDs":["dk]D`BGSBYRYVvzfEYiiej@GzP`HeT"],"js":[{"coupling":6.95,"multiplicity":"d"}]}]}],"meta":{"mw":162.14764,"mf":"C8H6N2O2","em":162.042928,"unsaturation":7,"rn":"6200-60-8","mfcd":"MFCD01720458","mpLow":"196","mpHigh":"197"}},{"smiles":"C1(=CC=CN2(C(=CN=C12)Br))","solvent":"CDCl3","nucleus":"1H","names":["3-bromoimidazo[1,2-a]pyridine","3-Bromimidazo[1,2-a]pyridin"],"ocl":{"idCode":"deu@`DXLQIfUrXYijeX@@","coordinates":"!BxNhXdyi`fBrNopA~tDwPSXz?"},"jcampURL":"./jcamp/167976.jdx","ranges":[{"from":6.8516375,"to":6.9883625,"integration":1,"signals":[{"delta":6.92,"nbAtoms":1,"multiplicity":"td","atoms":[13],"diaIDs":["dmM@PDxIf\\QIfVYayZZfe`A~dHBIU@"],"js":[{"coupling":1.11,"multiplicity":"d"},{"coupling":6.79,"multiplicity":"t"}]}]},{"from":7.1484875,"to":7.2915125,"integration":1,"signals":[{"delta":7.22,"nbAtoms":1,"multiplicity":"ddd","atoms":[14],"diaIDs":["dmM@PDXIflQIegTfeZVjV`A~dHBIU@"],"js":[{"coupling":9.16,"multiplicity":"d"},{"coupling":1.26,"multiplicity":"d"},{"coupling":6.79,"multiplicity":"d"}]}]},{"from":7.5485500000000005,"to":7.67145,"integration":2,"signals":[{"delta":7.61,"nbAtoms":1,"multiplicity":"d","atoms":[12],"diaIDs":["dmM@PBDIf\\QIe[ZfEYiif`A~dHBIU@"],"js":[{"coupling":9.16,"multiplicity":"d"}]},{"delta":7.61,"nbAtoms":1,"multiplicity":"s","atoms":[10],"diaIDs":["dmM@PBhIe\\SHhhdhVgaiZje@GzP`HeT"]}]},{"from":8.0513125,"to":8.168687499999999,"integration":1,"signals":[{"delta":8.11,"nbAtoms":1,"multiplicity":"d","atoms":[11],"diaIDs":["dmM@PFxIe\\QIe[^nFYiZjPA~dHBIU@"],"js":[{"coupling":6.95,"multiplicity":"d"}]}]}],"meta":{"mw":197.0347,"mf":"C7H5N2Br","em":195.963609,"unsaturation":6,"rn":"4926-47-0","mfcd":"MFCD00014556","mpLow":"92","mpHigh":"94"}},{"smiles":"C=2(N1(C=CC=C1))(C=CC(CBr)=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["1-[4-(bromomethyl)phenyl]-1H-pyrrole"],"ocl":{"idCode":"dk^@`ACDRVUvUntz@BiR@@","coordinates":"!BRGuH@ha}?`AH@d`B?`AH@dz@LDt`imRD"},"jcampURL":"./jcamp/167982.jdx","ranges":[{"from":4.48,"to":4.58,"integration":2,"signals":[{"delta":4.53,"nbAtoms":2,"multiplicity":"s","atoms":[13,14],"diaIDs":["dg~@PBBYoDRYeeWZ]NBBbVH@_iB@bUP","dg~@PIBYGDrJJIIFIMqw@PURd@Ota@QJh"]}]},{"from":6.304475,"to":6.415525000000001,"integration":2,"signals":[{"delta":6.36,"nbAtoms":2,"multiplicity":"t","atoms":[21,22],"diaIDs":["dg~@PBBYoDRYWe]JevZX@J`@_iB@bUP","dg~@PDBYoDrJJIPiYTr{ST@EH@Ota@QJh"],"js":[{"coupling":2.21,"multiplicity":"t"}]}]},{"from":7.034475,"to":7.145525,"integration":2,"signals":[{"delta":7.09,"nbAtoms":2,"multiplicity":"t","atoms":[19,20],"diaIDs":["dg~@PDBYoDrJJIPiYTr{ST@EH@Ota@QJh","dg~@PBBYoDRYWe]JevZX@J`@_iB@bUP"],"js":[{"coupling":2.21,"multiplicity":"t"}]}]},{"from":7.32,"to":7.51,"integration":2,"signals":[{"delta":7.37,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]},{"delta":7.46,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]}],"meta":{"mw":236.1114,"mf":"C11H10NBr","em":234.99966,"unsaturation":7}},{"smiles":"O1(C(=C(C=N1)I)C)","solvent":"CDCl3","nucleus":"1H","names":["4-Iodo-5-methyl-isoxazole","4-Iod-5-methylisoxazol"],"ocl":{"idCode":"gOyHFQVILrWMS@@","coordinates":"!BKF_eGpC~FIL_Y^h_"},"jcampURL":"./jcamp/167988.jdx","ranges":[{"from":2.43,"to":2.53,"integration":3,"signals":[{"delta":2.48,"nbAtoms":3,"multiplicity":"s","atoms":[8,9,10],"diaIDs":["daFHPJpIejqIYZnjZd@_iB@bUP"]}]},{"from":8.08,"to":8.180000000000001,"integration":1,"signals":[{"delta":8.13,"nbAtoms":1,"multiplicity":"s","atoms":[7],"diaIDs":["daFHPDHIfjsHheBSSTt@Ota@QJh"]}]}],"meta":{"mw":208.98176,"mf":"C4H4NOI","em":208.933762,"unsaturation":3,"rn":"7064-38-2","mfcd":"MFCD06411541","mpLow":"27","mpHigh":"28"}},{"smiles":"C=2(C=NN1(C=CC=CC1=2))(C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["pyrazolo[1,5-a]pyridine-3-carboxylic","acid","pyrazolo[1,5-a]pyridine-3-carboxylic acid","Pyrazolo[1,5-a]pyridin-3-carbonsäure"],"ocl":{"idCode":"dcmD@FDDR[fUvE]ZZfV`@","coordinates":"!Bs\\~?LRqgyQ|@?abSS|wjG}F?L[}OsP"},"jcampURL":"./jcamp/167994.jdx","ranges":[{"from":7.06105,"to":7.19895,"integration":1,"signals":[{"delta":7.13,"nbAtoms":1,"multiplicity":"td","atoms":[17],"diaIDs":["dk]D`NfLBYRVye_itzYjYZ@GzP`HeT"],"js":[{"coupling":6.95,"multiplicity":"t"},{"coupling":1.26,"multiplicity":"d"}]}]},{"from":7.489462499999999,"to":7.6305375,"integration":1,"signals":[{"delta":7.56,"nbAtoms":1,"multiplicity":"ddd","atoms":[16],"diaIDs":["dk]D`B{SBYrJJIQRqayZYjie@GzP`HeT"],"js":[{"coupling":0.79,"multiplicity":"d"},{"coupling":8.85,"multiplicity":"d"},{"coupling":6.79,"multiplicity":"d"}]}]},{"from":8.0089375,"to":8.1310625,"integration":1,"signals":[{"delta":8.07,"nbAtoms":1,"multiplicity":"d","atoms":[14],"diaIDs":["dk]D`B[SBYRYVwZnFYiiYj@GzP`HeT"],"js":[{"coupling":8.85,"multiplicity":"d"}]}]},{"from":8.35,"to":8.450000000000001,"integration":1,"signals":[{"delta":8.4,"nbAtoms":1,"multiplicity":"s","atoms":[13],"diaIDs":["dk]D`DKSBYrJJIJGQixZZeif@GzP`HeT"]}]},{"from":8.7913125,"to":8.9086875,"integration":1,"signals":[{"delta":8.85,"nbAtoms":1,"multiplicity":"d","atoms":[15],"diaIDs":["dk]D`FGSBYRYVvzfEYifii@GzP`HeT"],"js":[{"coupling":6.95,"multiplicity":"d"}]}]},{"from":12.42,"to":12.520000000000001,"integration":1,"signals":[{"delta":12.47,"nbAtoms":1,"multiplicity":"s","atoms":[12],"diaIDs":["dk]D`DJUBYRYYVTjtyijYZ@GzP`HeT"]}]}],"meta":{"mw":162.14764,"mf":"C8H6N2O2","em":162.042928,"unsaturation":7,"rn":"16205-46-2","mfcd":"MFCD00229214","mpLow":"199","mpHigh":"201"}},{"smiles":"O1(C(=C(N=C1C2(=CC=CC=C2))C(O)=O)C)","solvent":"DMSO","nucleus":"1H","names":["5-methyl-2-phenyl-1,3-oxazole-4-carboxylic","acid","5-methyl-2-phenyl-1,3-oxazole-4-carboxylic acid","5-Methyl-2-phenyl-1,3-oxazol-4-carbonsäure"],"ocl":{"idCode":"foAa`@B@QsHiheDXdf\\lyjVh@H@@","coordinates":"!Bs\\~?LZqg@OyeG~h_fIL_Y^AeaERfwvAexFVfwp"},"jcampURL":"./jcamp/168000.jdx","meta":{"mw":203.19646,"mf":"C11H9NO3","em":203.058244,"unsaturation":8,"rn":"18735-74-5","mfcd":"MFCD00275475","mpLow":"182","mpHigh":"183"}},{"smiles":"C1(=CC(=NC(=C1)N2(CCCCC2))Br)","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-6-piperidinopyridine","2-Brom-6-piperidinopyridin"],"ocl":{"idCode":"dk]@`DXLQIe[mZ{S`BJjH@@","coordinates":"!BRKpHOTD@RCqHo@`}PP@~_|b|BCwpOTb|"},"jcampURL":"./jcamp/168017.jdx","ranges":[{"from":1.47,"to":1.57,"integration":6,"signals":[{"delta":1.52,"nbAtoms":6,"multiplicity":"m","atoms":[20,21,22,23,24,25],"diaIDs":["dg}@PFDId|QIe]eZfvzjh@b@A~dHBIU@","dg}@PBDId|QIe[mZnvzjh@bHb`GzP`HeT","dg}@PDxId|QIfV]yivzj``bHb`GzP`HeT"]}]},{"from":3.3800000000000003,"to":3.48,"integration":4,"signals":[{"delta":3.43,"nbAtoms":4,"multiplicity":"m","atoms":[16,17,18,19],"diaIDs":["dg}@PDxId|QIfV]yivzj``bHb`GzP`HeT","dg}@PBDId|QIe[mZnvzjh@bHb`GzP`HeT"]}]},{"from":6.4293375,"to":6.5506625000000005,"integration":1,"signals":[{"delta":6.49,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":8.53,"multiplicity":"d"}]}]},{"from":6.590725,"to":6.709275000000001,"integration":1,"signals":[{"delta":6.65,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":7.42,"multiplicity":"d"}]}]},{"from":7.1502625,"to":7.289737499999999,"integration":1,"signals":[{"delta":7.22,"nbAtoms":1,"multiplicity":"dd","atoms":[14],"diaIDs":["dg}@PJDIdlQIf_YUnNxHBjh`A~dHBIU@"],"js":[{"coupling":7.58,"multiplicity":"d"},{"coupling":8.21,"multiplicity":"d"}]}]}],"meta":{"mw":241.13122,"mf":"C10H13N2Br","em":240.026209,"unsaturation":5,"rn":"24255-97-8","mfcd":"MFCD07772823"}},{"smiles":"C1(=CC(=NC(=C1)N2(CCOCC2))Br)","solvent":"CDCl3","nucleus":"1H","names":["4-(6-bromopyrid-2-yl)morpholine"],"ocl":{"idCode":"dk]H`DXpqDfUnukmN@Hjh`@","coordinates":"!BJMqpWRD@rEsHwOA]HPA^_rc\\|EupW\\c\\"},"jcampURL":"./jcamp/168023.jdx","meta":{"mw":243.10334,"mf":"C9H11N2OBr","em":242.005474,"unsaturation":5}},{"smiles":"C2(=CC(=CC(N1(CCCC1))=C2)C=O)","solvent":"CDCl3","nucleus":"1H","names":["3-pyrrolidin-1-ylbenzaldehyde","3-Pyrrolidin-1-ylbenzaldehyd"],"ocl":{"idCode":"dk^H@NAIYV{VGSX@bjH@@","coordinates":"!BBDKH`?ABPW}HPtbC|LIA_?Z@lFu@EnSD"},"jcampURL":"./jcamp/168029.jdx","ranges":[{"from":1.9799999999999998,"to":2.0799999999999996,"integration":4,"signals":[{"delta":2.03,"nbAtoms":4,"multiplicity":"m","atoms":[22,23,24,25],"diaIDs":["dg~H`BlIgHhdmDeBUKmUP@SDQPC}HPDRj@","dg~H`DlIgHhheBeCSKmUP@SDQPC}HPDRj@","dg~H`APIeInUnwiNy`BJh`A~dHBIU@"]}]},{"from":3.2800000000000002,"to":3.38,"integration":4,"signals":[{"delta":3.33,"nbAtoms":4,"multiplicity":"m","atoms":[18,19,20,21],"diaIDs":["dg~H`DlIgHhheBeCSKmUP@SDQPC}HPDRj@","dg~H`BlIgHhdmDeBUKmUP@SDQPC}HPDRj@"]}]},{"from":6.75,"to":6.85,"integration":1,"signals":[{"delta":6.8,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":6.97,"to":7.069999999999999,"integration":1,"signals":[{"delta":7.02,"nbAtoms":1,"multiplicity":"m","atoms":[14],"diaIDs":["dg~H`IDIeIfU~UnNxBAjh`A~dHBIU@"]}]},{"from":7.080724999999999,"to":7.199275,"integration":1,"signals":[{"delta":7.14,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":7.42,"multiplicity":"d"}]}]},{"from":7.29065,"to":7.42935,"integration":1,"signals":[{"delta":7.36,"nbAtoms":1,"multiplicity":"t","atoms":[16],"diaIDs":["dg~H`BlIgHhheEdbtklDEERP@RDADj`"],"js":[{"coupling":7.74,"multiplicity":"t"}]}]},{"from":9.899999999999999,"to":10,"integration":1,"signals":[{"delta":9.95,"nbAtoms":1,"multiplicity":"s","atoms":[13],"diaIDs":["dg~H`FtIeIeY[VnNx@bih`A~dHBIU@"]}]}],"meta":{"mw":175.23022,"mf":"C11H13NO","em":175.099714,"unsaturation":6,"rn":"857283-89-7","mfcd":"MFCD07772825"}},{"smiles":"C2(=CC(=CC(N1(CCCC1))=C2)CO)","solvent":"CDCl3","nucleus":"1H","names":["(3-pyrrolidin-1-ylphenyl)methanol","(3-Pyrrolidin-1-ylphenyl)-methanol"],"ocl":{"idCode":"dk^H@NAIYV{VGSh@bjH@@","coordinates":"!BRKpHOTb|Og?po_@}RGr~_rx@tHw@QmSx"},"jcampURL":"./jcamp/168035.jdx","meta":{"mw":177.2461,"mf":"C11H15NO","em":177.115364,"unsaturation":5,"rn":"859850-72-9","mfcd":"MFCD07772826"}},{"smiles":"C=2(C=C(N1(CCCC1))C=CC=2)(C#N)","solvent":"CDCl3","nucleus":"1H","names":["3-pyrrolidin-1-ylbenzonitrile","3-(1-Pyrrolidinyl)-benzonitril"],"ocl":{"idCode":"dk]@@@yIYV{VGSx@bjH@@","coordinates":"!BbGuH_T`B?k}H_Ta}R@K~_ty@tDt`ImRD"},"jcampURL":"./jcamp/168041.jdx","meta":{"mw":172.23028,"mf":"C11H12N2","em":172.100048,"unsaturation":7,"rn":"175696-73-8","mfcd":"MFCD07772828","mpLow":"84","mpHigh":"85"}},{"smiles":"C2(C1(=CC(=CC=C1)C=O))(=NOC(=N2)C)","solvent":"CDCl3","nucleus":"1H","names":["3-(5-methyl-1,2,4-oxadiazol-3-yl)benzaldehyde"],"ocl":{"idCode":"dg}D@ITMRVUnwX]M`BFfH@@","coordinates":"!Bb@JH?Xc|?g}H?Xa}b@K~o|z@tLw@ImRD`CD"},"jcampURL":"./jcamp/168047.jdx","meta":{"mw":188.18552,"mf":"C10H8N2O2","em":188.058578,"unsaturation":8}},{"smiles":"C1(=NOC(=N1)C)(C2(=CC(=CC=C2)CBr))","solvent":"CDCl3","nucleus":"1H","names":["3-[3-(bromomethyl)phenyl]-5-methyl-1,2,4-oxadiazole","3-[3-(Brommethyl)-phenyl]-5-methyl-1,2,4-oxadiazol"],"ocl":{"idCode":"dg}H`IWPqDee[mvGSh@aib@@","coordinates":"!BB@JH?Xc|@W}H@xa}b@K~oxz@tLw@iiRD`CD"},"jcampURL":"./jcamp/168053.jdx","meta":{"mw":253.09846,"mf":"C10H9N2OBr","em":251.989824,"unsaturation":7,"rn":"253273-90-4","mfcd":"MFCD07368547","mpLow":"69","mpHigh":"72"}},{"smiles":"C1(=NOC(=N1)C)(C2(=CC(=CC=C2)CO))","solvent":"DMSO","nucleus":"1H","names":["[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol"],"ocl":{"idCode":"dg}D@HHKrQJHqIPxR{Rt@EP@@","coordinates":"!Bwyg|]{F?j{n@L[]}Mws~o{_}mwtA_{_|]wt"},"jcampURL":"./jcamp/168059.jdx","meta":{"mw":190.2014,"mf":"C10H10N2O2","em":190.074228,"unsaturation":7}},{"smiles":"C1(=NOC(=N1)C)(C2(=CC(=CC=C2)CNC))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzyl]amine","N-Methyl-N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)-benzyl]-amin"],"ocl":{"idCode":"foAq@@HDlCIDhcDeBlDUjeh@Jh@@","coordinates":"!Bwyg|]{F?j{n@L[]}Mws~o{_}mwtA_{_|]wvw?@"},"jcampURL":"./jcamp/168065.jdx","meta":{"mw":203.24422,"mf":"C11H13N3O","em":203.105862,"unsaturation":7,"rn":"852180-71-3","mfcd":"MFCD07772829"}},{"smiles":"N1(C(C(=O)OC)=CC=2(OC=CC1=2))","solvent":"DMSO","nucleus":"1H","names":["methyl","4H-furo[3,2-b]pyrrole-5-carboxylate","methyl 4H-furo[3,2-b]pyrrole-5-carboxylate","4H-Furo[3,2-b]pyrrol-5-carbonsäuremethylester"],"ocl":{"idCode":"dcnL@JAERY[U^E]Zije`@","coordinates":"!BilB{uN@Z{vVXdqi`fJp@?`C~FJpZX@"},"jcampURL":"./jcamp/168071.jdx","meta":{"mw":165.14758,"mf":"C8H7NO3","em":165.042594,"unsaturation":6,"rn":"77484-99-2","mfcd":"MFCD06797487","mpLow":"139","mpHigh":"140"}},{"smiles":"N1(C(C(=O)OC)=CC=2(C=CSC1=2))","solvent":"DMSO","nucleus":"1H","names":["methyl","6H-thieno[2,3-b]pyrrole-5-carboxylate","methyl 6H-thieno[2,3-b]pyrrole-5-carboxylate","6H-Thieno[2,3-b]pyrrol-5-carbonsäuremethylester"],"ocl":{"idCode":"dcnD`LePBDie_lj[jejZd@@","coordinates":"!B_?xZXJ^SyVAgkJ^lo?{oYYe_n}SoYP"},"jcampURL":"./jcamp/168077.jdx","ranges":[{"from":3.77,"to":3.8699999999999997,"integration":3,"signals":[{"delta":3.82,"nbAtoms":3,"multiplicity":"s","atoms":[16,17,18],"diaIDs":["dk^DPFP`fUBDe[eUF]NiijiPA~dHBIU@"]}]},{"from":6.97,"to":7.08,"integration":2,"signals":[{"delta":7.02,"nbAtoms":1,"multiplicity":"s","atoms":[15],"diaIDs":["dk^DPFWPfTBDfUW[JnFfjiiPA~dHBIU@"]},{"delta":7.03,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":7.09,"to":7.1899999999999995,"integration":1,"signals":[{"delta":7.14,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":12.26,"to":12.360000000000001,"integration":1,"signals":[{"delta":12.31,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]}],"meta":{"mw":181.21458,"mf":"C8H7NO2S","em":181.019749,"unsaturation":null,"rn":"118465-49-9","mfcd":"MFCD07772830","mpLow":"127","mpHigh":"129"}},{"smiles":"C2(=CN=CC(C1(=CC(=CC=C1)N))=C2)","solvent":"CDCl3","nucleus":"1H","names":["3-pyridin-3-ylaniline","3-Pyridin-3-ylanilin"],"ocl":{"idCode":"dk]@@@uJUnubYS@H@H@@@","coordinates":"!BmwuH__y??g|w_Ta}MpI~os]}u?vw`gy?"},"jcampURL":"./jcamp/168083.jdx","meta":{"mw":170.2144,"mf":"C11H10N2","em":170.084398,"unsaturation":8,"rn":"57976-57-5","mfcd":"MFCD07368549","mpLow":"74","mpHigh":"78"}},{"smiles":"C=1(C=C(C=NC=1)C2(=CC=C(C=C2)N))","solvent":"CDCl3","nucleus":"1H","names":["4-pyridin-3-ylaniline","4-Pyridin-3-ylanilin"],"ocl":{"idCode":"dk]@@@MJUnurY]@H@B@@@","coordinates":"!BMpNA@O\\B]tHw@?z@Oc?W@k_}M?vw`c_}"},"jcampURL":"./jcamp/168089.jdx","meta":{"mw":170.2144,"mf":"C11H10N2","em":170.084398,"unsaturation":8,"rn":"82261-42-5","mfcd":"MFCD00956763","mpLow":"115","mpHigh":"118"}},{"smiles":"C=1(C(=CC(=CC=1)CN2(CCOCC2))CO)","solvent":"CDCl3","nucleus":"1H","names":["[3-(morpholinomethyl)phenyl]methanol","[3-(Morpholinomethyl)-phenyl]-methanol"],"ocl":{"idCode":"foA``@J@]dbRrTRTIJZMUU@AT@@@","coordinates":"!BMpNA@K]B]xJA@G]BupOwPky?uxLw@{z?]tKW`p"},"jcampURL":"./jcamp/168095.jdx","meta":{"mw":207.27198,"mf":"C12H17NO2","em":207.125929,"unsaturation":5,"rn":"91271-64-6","mfcd":"MFCD07772831","bpLow":"165","bpPressure":0.08}},{"smiles":"C=2(C(=CC(CN1(CCOCC1))=CC=2)C(OC)=O)","solvent":"CDCl3","nucleus":"1H","names":["methyl","3-(morpholin-4-ylmethyl)benzoate"],"ocl":{"idCode":"fhia`@M@PGHheLeBhdaR|Ej@BjjH@@","coordinates":"!BOg?W`p`}M?sHoKz?|CtHo[y?rGpHO[y?rKrHOPb}RGp"},"jcampURL":"./jcamp/168101.jdx","meta":{"mw":235.28198,"mf":"C13H17NO3","em":235.120844,"unsaturation":6}},{"smiles":"C1(=CC=CC(=C1)CN2(CCOCC2))(C(=O)O).Cl","solvent":"DMSO","nucleus":"1H","names":["3-(morpholin-4-ylmethyl)benzoic","acid","hydrochloride","hydrate","3-(morpholin-4-ylmethyl)benzoic acid hydrochloride hydrate","3-(Morpholin-4-ylmethyl)-benzoesäure Hydrochlorid Hydrat"],"ocl":{"idCode":"fhqab@MPpDDQ`RfbRaTRPi^Bt@EUTP@@","coordinates":"!Br{s~os]}RGwH@oz?RKuH_Wy?R@JHo_x?rOphoTa}b@H"},"jcampURL":"./jcamp/168107.jdx","meta":{"mw":257.71604,"mf":"C12H16NO3Cl","em":257.081871,"unsaturation":5,"rn":"137605-80-2","mfcd":"MFCD07772833","mpLow":"247","mpHigh":"251"}},{"smiles":"C1(=CSC(=N1)C)(C2(=CC=C(C(O)=O)C=C2))","solvent":"DMSO","nucleus":"1H","names":["4-(2-methyl-1,3-thiazol-4-yl)benzoic","acid"],"ocl":{"idCode":"foA`b@LV\\@HrQQEQIYSEEZif@BZ@@@","coordinates":"!B@m]_V\\n{PMGQO}]}mxJ~O}_}UxM~_}\\Cok~wP`"},"jcampURL":"./jcamp/168113.jdx","meta":{"mw":219.26346,"mf":"C11H9NO2S","em":219.035399,"unsaturation":null}},{"smiles":"C1(=CSC(=N1)C)(C2(=CC=C(S(Cl)(=O)=O)C=C2))","solvent":"CDCl3","nucleus":"1H","names":["4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonyl","chloride"],"ocl":{"idCode":"f`q`c@MHpBH`DNBLbdLRVTRPiV]K@ARtP@@","coordinates":"!BbCvdF}]}rGpA@O@}rOphoHb}r@Hpc\\y@uHP`IdCQ"},"jcampURL":"./jcamp/168119.jdx","meta":{"mw":273.76352,"mf":"C10H8NO2ClS2","em":272.968496,"unsaturation":null}},{"smiles":"C1(=CSC(=N1)C)(C2(=CC=C(C=O)C=C2))","solvent":"CDCl3","nucleus":"1H","names":["4-(2-methyl-1,3-thiazol-4-yl)benzaldehyde"],"ocl":{"idCode":"dg~H`Ll@cIEDUDeeeKmLp@S@@@","coordinates":"!B@m]_V\\n{PMGQO}]}mxJ~O}_}UxM~_}\\CmtH"},"jcampURL":"./jcamp/168125.jdx","ranges":[{"from":2.6700000000000004,"to":2.77,"integration":3,"signals":[{"delta":2.72,"nbAtoms":3,"multiplicity":"m","atoms":[15,16,17],"diaIDs":["foAaA@NVALfBDfYYUudmF``dfX`@_iA@HeT","foAaA@EBALvBLbbbRQbRYpuhBAiZH@GzPPBIU@"]}]},{"from":7.38,"to":7.4799999999999995,"integration":1,"signals":[{"delta":7.43,"nbAtoms":1,"multiplicity":"s","atoms":[14],"diaIDs":["foAaA@NVALfBDfYYUudmF``dfX`@_iA@HeT"]}]},{"from":7.8100000000000005,"to":7.91,"integration":1,"signals":[{"delta":7.86,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":7.94,"to":8.040000000000001,"integration":1,"signals":[{"delta":7.99,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":9.91,"to":10.010000000000002,"integration":1,"signals":[{"delta":9.96,"nbAtoms":1,"multiplicity":"s","atoms":[22],"diaIDs":["foAaA@BNALxBDeevUvcMFjZ`@e@@_iA@HeT"]}]}],"meta":{"mw":203.26446,"mf":"C11H9NOS","em":203.040484,"unsaturation":null}},{"smiles":"C1(=CSC(=N1)C)(C2(=CC=C(CO)C=C2))","solvent":"CDCl3","nucleus":"1H","names":["[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methanol","[4-(2-Methyl-1,3-thiazol-4-yl)phenyl]methanol"],"ocl":{"idCode":"dg~H`Ll@cIEDUDeeeKmLp@U@@@","coordinates":"!B@m]_V\\n{PMGQO}]}mxJ~O}_}UxM~_}\\CmtH"},"jcampURL":"./jcamp/168131.jdx","meta":{"mw":205.28034,"mf":"C11H11NOS","em":205.056134,"unsaturation":null,"rn":"857283-96-6","mfcd":"MFCD07772836","mpLow":"71","mpHigh":"74"}},{"smiles":"S1(C=2(C=C(N(C=2(C=C1))C)C(=O)O))","solvent":"DMSO","nucleus":"1H","names":["4-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic","acid"],"ocl":{"idCode":"dcnD`FWPBDie]{J[jYffh@@","coordinates":"!BYuLXTqh__?yeGv]SY^?~o~}eV]~{U@"},"jcampURL":"./jcamp/168137.jdx","meta":{"mw":181.21458,"mf":"C8H7NO2S","em":181.019749,"unsaturation":null}},{"smiles":"S1(C=CC=2(N(C(=CC1=2)C=O)C))","solvent":"CDCl3","nucleus":"1H","names":["4-methyl-4H-thieno[3,2-b]pyrrole-5-carbaldehyde","4-Methyl-4H-thieno[3,2-b]pyrrol-5-carboxaldehyd"],"ocl":{"idCode":"dmNH`FT@aJYW_J[jYff`@","coordinates":"!BYuLXTqh__?yeGv]SY^?~o~}enuP"},"jcampURL":"./jcamp/168143.jdx","meta":{"mw":165.21558,"mf":"C8H7NOS","em":165.024834,"unsaturation":null,"rn":"121933-60-6","mfcd":"MFCD07772837","mpLow":"63","mpHigh":"64"}},{"smiles":"S1(C=CC=2(N(C(=CC1=2)CO)C))","solvent":"CDCl3","nucleus":"1H","names":["(4-methyl-4H-thieno[3,2-b]pyrrol-5-yl)methanol","(4-Methyl-4H-thieno[3,2-b]pyrrol-5-yl)-methanol"],"ocl":{"idCode":"dmNH`FT@aJYW_J[jYfj`@","coordinates":"!BYuLXTqh__?yeGv]SY^?~o~}enuP"},"jcampURL":"./jcamp/168149.jdx","meta":{"mw":167.23146,"mf":"C8H9NOS","em":167.040484,"unsaturation":null,"rn":"121933-59-3","mfcd":"MFCD07772838","mpLow":"103","mpHigh":"104"}},{"smiles":"Cl.S1(C=CC=2(N(C(=CC1=2)CNC)C))","solvent":"DMSO","nucleus":"1H","names":["N-methyl-N-[(4-methyl-4H-thieno[3,2-b]pyrrol-5-yl)methyl]amine","hydrochloride","N-methyl-N-[(4-methyl-4H-thieno[3,2-b]pyrrol-5-yl)methyl]amine hydrochloride","N-Methyl-N-[(4-methyl-4H-thieno[3,2-b]pyrrol-5-yl)-methyl]-amin Hydrochlorid"],"ocl":{"idCode":"dkm@PNtHb@aAfUwR[aifZj`@","coordinates":"!B`nigTqaSFa}??fT_YuMe{?z?{vV{UN}e"},"jcampURL":"./jcamp/168155.jdx","meta":{"mw":216.73522,"mf":"C9H13N2ClS","em":216.048795,"unsaturation":null,"rn":"335033-68-6","mfcd":"MFCD07772840","mpLow":"200"}},{"smiles":"C=1(C=CC=2(N(C=CC=2(C=1))C))(Br)","solvent":"CDCl3","nucleus":"1H","names":["5-bromo-1-methyl-1H-indole","5-Brom-1-methyl-1H-indol"],"ocl":{"idCode":"dmN@`ACDRYVuiaf@BfH@@","coordinates":"!BRGwH?Oz?RGuH__y?XNi`YRqgFn|"},"jcampURL":"./jcamp/168161.jdx","meta":{"mw":210.07352,"mf":"C9H8NBr","em":208.98401,"unsaturation":6,"rn":"10075-52-2","mfcd":"MFCD00159857","mpLow":"43","mpHigh":"44"}},{"smiles":"C=2(C=C1(C=CN(C)C1=CC=2))(B3(OC(C(O3)(C)C)(C)C))","solvent":"DMSO","nucleus":"1H","names":["1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole"],"ocl":{"idCode":"flu`b@@`Xb`rQRJJVEJYKCKNCFjjh@JZH@@","coordinates":"!BWzYNowtwSSCdiH}MRGu_nowWR@K~ota}RGw~_vCjXFTlYqko"},"jcampURL":"./jcamp/168167.jdx","meta":{"mw":257.1398,"mf":"C15H20NO2B","em":257.158709,"unsaturation":null}},{"smiles":"C=1(C=CC(=NC=1)C2(=CC=CC(=C2)C(O)=O))","solvent":"DMSO","nucleus":"1H","names":["3-pyrid-2-ylbenzoic","acid"],"ocl":{"idCode":"foA``@E@PdwJwZ|eYsPA@@@@@","coordinates":"!B@[~w_Tc}RHHAo|a}RGuH@oz?RGu~@D`BRHK~`@"},"jcampURL":"./jcamp/168173.jdx","meta":{"mw":199.20846,"mf":"C12H9NO2","em":199.063329,"unsaturation":9}},{"smiles":"C=1(C(=CN=CN=1)C2(=CC(=CC=C2)C(=O)O))","solvent":"DMSO","nucleus":"1H","names":["3-pyrimidin-5-ylbenzoic","acid","3-pyrimidin-5-ylbenzoic acid","3-Pyrimidin-5-ylbenzoesäure"],"ocl":{"idCode":"foAP`@CV@aInUnuyJsf`B@@@@@","coordinates":"!B?g~w_Xa}b@K~_ta}BOvH@gy?bGw~`H`BBOq~`@"},"jcampURL":"./jcamp/168179.jdx","meta":{"mw":200.19652,"mf":"C11H8N2O2","em":200.058578,"unsaturation":9,"rn":"852180-74-6","mfcd":"MFCD05864810","mpLow":"244","mpHigh":"245"}},{"smiles":"C=1(C(=CN=CN=1)C2(=CC(=CC=C2)C=O))","solvent":"CDCl3","nucleus":"1H","names":["3-pyrimidin-5-ylbenzaldehyde","3-Pyrimidin-5-ylbenzaldehyd"],"ocl":{"idCode":"dg}H@MLDee[mVD{X@`@@@@","coordinates":"!Bb@JH_X`B?g}H_Pc}b@I~_xa}?hBH@`c|_h@"},"jcampURL":"./jcamp/168185.jdx","meta":{"mw":184.19752,"mf":"C11H8N2O","em":184.063663,"unsaturation":9,"rn":"640769-70-6","mfcd":"MFCD05864833","mpLow":"148","mpHigh":"149"}},{"smiles":"C=1(C(=CN=CN=1)C2(=CC(=CC=C2)CO))","solvent":"CDCl3","nucleus":"1H","names":["(3-pyrimidin-5-ylphenyl)methanol","(3-Pyrimidin-5-ylphenyl)-methanol"],"ocl":{"idCode":"dg}H@MLDee[mVD{h@`@@@@","coordinates":"!Bb@JH_X`B?g}H_Pc}b@I~_xa}?hBH@`c|_h@"},"jcampURL":"./jcamp/168191.jdx","meta":{"mw":186.2134,"mf":"C11H10N2O","em":186.079313,"unsaturation":8,"rn":"852180-75-7","mfcd":"MFCD06802882","mpLow":"65","mpHigh":"66"}},{"smiles":"C2(=NC=NC=C2(C1(=CC(=CC=C1)N)))","solvent":"DMSO","nucleus":"1H","names":["3-pyrimidin-5-ylaniline","3-Pyrimidin-5-ylanilin"],"ocl":{"idCode":"dk_@@@sTiUyVJeL@H@`@@","coordinates":"!BPP@w`?]B]|HwP}]C]tK^_}^CuxOwPcy?"},"jcampURL":"./jcamp/168197.jdx","meta":{"mw":171.20246,"mf":"C10H9N3","em":171.079647,"unsaturation":8,"rn":"69491-59-4","mfcd":"MFCD06802522","mpLow":"163","mpHigh":"166"}},{"smiles":"C=1(C=C(C=NC=1)C2(=C(C=CC=C2)C=O))","solvent":"CDCl3","nucleus":"1H","names":["2-pyridin-3-ylbenzaldehyde","2-Pyridin-3-ylbenzaldehyd"],"ocl":{"idCode":"dg~H@MAIYeg_eNvB@@@@@","coordinates":"!BrKtAoxb}u?wH?Gx?_c?~@Da}U?uH@lc|RGt"},"jcampURL":"./jcamp/168203.jdx","meta":{"mw":183.20946,"mf":"C12H9NO","em":183.068414,"unsaturation":9,"rn":"176690-44-1","mfcd":"MFCD02684097","mpLow":"68","mpHigh":"69"}},{"smiles":"C=2(OCCN1(CCOCC1))(C(=CC=CC=2)CO)","solvent":"CDCl3","nucleus":"1H","names":["[2-(2-morpholinoethoxy)phenyl]methanol","[2-(2-Morpholinoethoxy)-phenyl]-methanol"],"ocl":{"idCode":"fhia`@J@DEJUuVYTeG^jjj@`h@@","coordinates":"!B@X@w_S\\BmpJw?S\\BMwtw@c]}MpK~os]}?h@w__y?MpH"},"jcampURL":"./jcamp/168209.jdx","meta":{"mw":237.29786,"mf":"C13H19NO3","em":237.136494,"unsaturation":5,"rn":"106276-04-4","mfcd":"MFCD07772843","mpLow":"80","mpHigh":"82"}},{"smiles":"C=2(OCCN1(CCOCC1))(C(=CC=CC=2)Br)","solvent":"CDCl3","nucleus":"1H","names":["4-[2-(2-bromophenoxy)ethyl]morpholine"],"ocl":{"idCode":"f`q`b@ED|CDRYe_YU`g^``bjjH@@","coordinates":"!B?k}H_S]}R@K~o?y?RGtw_T`BRGvH?Oz?RGvH_Wz?"},"jcampURL":"./jcamp/168215.jdx","meta":{"mw":286.16804,"mf":"C12H16NO2Br","em":285.03644,"unsaturation":5}},{"smiles":"C=2(OCCN1(CCOCC1))(C(=CC=CC=2)N)","solvent":"CDCl3","nucleus":"1H","names":["2-(2-morpholin-4-ylethoxy)aniline"],"ocl":{"idCode":"f`qP`@JF@IJUuVYrT]zjjhHB@@@","coordinates":"!B@X@w_S\\BmpJw?S\\BMwtw@c]}MpK~o?z@Mwtw__y?"},"jcampURL":"./jcamp/168221.jdx","meta":{"mw":222.28692,"mf":"C12H18N2O2","em":222.136828,"unsaturation":5}},{"smiles":"C=2(OCCN1(CCOCC1))(C(=CC=CC=2)C#N)","solvent":"CDCl3","nucleus":"1H","names":["2-(2-morpholin-4-ylethoxy)benzonitrile"],"ocl":{"idCode":"fhiP`@J^@IJUuVYTeGAjjjBCH@@","coordinates":"!B@X@w_S\\BmpJw?S\\BMwtw@c]}MpK~o?z@Mwtw_Wx@?g|"},"jcampURL":"./jcamp/168227.jdx","ranges":[{"from":2.58,"to":2.6799999999999997,"integration":4,"signals":[{"delta":2.63,"nbAtoms":4,"multiplicity":"m","atoms":[21,22,23,24],"diaIDs":["fdyPb@J^QDDrdrlsJkfBzMUATEYEBE@GzPPBIU@","fdyPb@DAXhDrdsJkwJbUzMUUTDFQBE@GzPPBIU@"]}]},{"from":2.805775,"to":2.934225,"integration":2,"signals":[{"delta":2.87,"nbAtoms":2,"multiplicity":"t","atoms":[25,26],"diaIDs":["fdyPb@DAYHDsdTTRQRbbRYstZjjhHLbDJ@Ot``DRj@"],"js":[{"coupling":5.69,"multiplicity":"t"}]}]},{"from":3.6700000000000004,"to":3.77,"integration":4,"signals":[{"delta":3.72,"nbAtoms":4,"multiplicity":"m","atoms":[17,18,19,20],"diaIDs":["fdyPb@MFIDDrdsJvJldFLDEEuUD@C}HHADj`","fdyPb@MFYDDrdrmjoJtxFL@QUuUD@C}HHADj`","fdyPb@AFeDDrdrmnkJtxFL@QuUUD@C}HHADj`","fdyPb@NFEDDsdTTRTNRbRYHLXHNJjjH@GzPPBIU@"]}]},{"from":4.1457749999999995,"to":4.274225,"integration":2,"signals":[{"delta":4.21,"nbAtoms":2,"multiplicity":"t","atoms":[27,28],"diaIDs":["fdyPb@JAQHDrdrkjsJtYzMUUTDFQBE@GzPPBIU@"],"js":[{"coupling":5.69,"multiplicity":"t"}]}]}],"meta":{"mw":232.28204,"mf":"C13H16N2O2","em":232.121178,"unsaturation":7}},{"smiles":"C=1(C=C(C=CC=1)Br)(OCCN2(CCOCC2))","solvent":"CDCl3","nucleus":"1H","names":["4-[2-(3-bromophenoxy)ethyl]morpholine"],"ocl":{"idCode":"f`q`b@EL|CDRYV}YVgG^`BJjjH@@","coordinates":"!BRGuH@oy?RGvH_T`B?k}H_T`BRGvH?Oz?RGvH_Wz?"},"jcampURL":"./jcamp/168233.jdx","meta":{"mw":286.16804,"mf":"C12H16NO2Br","em":285.03644,"unsaturation":5}},{"smiles":"C=1(C=C(C=CC=1)N)(OCCN2(CCOCC2))","solvent":"CDCl3","nucleus":"1H","names":["3-(2-morpholin-4-ylethoxy)aniline"],"ocl":{"idCode":"f`qP`@JN@IJUuVUbTmzjjh@b@@@","coordinates":"!B@X@w_S\\BmpJw?S\\BMwtw@c]}MpK~os]}Mwtw@oy?"},"jcampURL":"./jcamp/168239.jdx","meta":{"mw":222.28692,"mf":"C12H18N2O2","em":222.136828,"unsaturation":5}},{"smiles":"C=1(C=C(C=CC=1)C#N)(OCCN2(CCOCC2))","solvent":"CDCl3","nucleus":"1H","names":["3-(2-morpholin-4-ylethoxy)benzonitrile"],"ocl":{"idCode":"fhiP`@JA@IJUuVUleK^jjj@Hx@@","coordinates":"!B@X@w_S\\BmpJw?S\\BMwtw@c]}MpK~os]}Mwtw@oy?M?p"},"jcampURL":"./jcamp/168245.jdx","meta":{"mw":232.28204,"mf":"C13H16N2O2","em":232.121178,"unsaturation":7}},{"smiles":"C=2(C=C(OCCN1(CCOCC1))C=C(C=2)[N+](=O)[O-])","solvent":"CDCl3","nucleus":"1H","names":["4-[2-(3-nitrophenoxy)ethyl]morpholine"],"ocl":{"idCode":"fdyPPBHF@`TXRcdfyV}YWd`qZ@Hjjh`@@","coordinates":"!BPW?wO\\bCBDKA_x`cbHOpplF?JLOpplaC\\LKA_rcCrDOA_p"},"jcampURL":"./jcamp/168251.jdx","meta":{"mw":252.26904,"mf":"C12H16N2O4","em":252.111008,"unsaturation":6}},{"smiles":"C=1(C=CC(=CC=1)CN)(OCCN2(CCOCC2))","solvent":"CDCl3","nucleus":"1H","names":["[4-(2-morpholinoethoxy)phenyl]methylamine","[4-(2-Morpholinoethoxy)-phenyl]-methylamin"],"ocl":{"idCode":"fhiP`@JA@IJUuVUteKNjjj@Bh@@","coordinates":"!B@PBw?S\\BmpJw?[\\Bmwvw@k]}?g|w@k]}mwvw@k]}mpH"},"jcampURL":"./jcamp/168257.jdx","meta":{"mw":236.3138,"mf":"C13H20N2O2","em":236.152478,"unsaturation":5,"rn":"140836-69-7","mfcd":"MFCD07772849"}},{"smiles":"C=2(C=C(OCCN1(CCOCC1))C=CC=2N)","solvent":"CDCl3","nucleus":"1H","names":["4-(2-morpholin-4-ylethoxy)aniline","4-(2-Morpholin-4-ylethoxy)-anilin"],"ocl":{"idCode":"f`qP`@J^@IJUuVUrTlzjjh@J@@@","coordinates":"!BMwtA`M^BMpHA`K^Buwtw`m_}MxK~_}]}mww~_s]}"},"jcampURL":"./jcamp/168263.jdx","meta":{"mw":222.28692,"mf":"C12H18N2O2","em":222.136828,"unsaturation":5,"rn":"52481-41-1","mfcd":"MFCD04970981","mpLow":"53","mpHigh":"57"}},{"smiles":"C=2(C=C(OCCN1(CCOCC1))C=CC=2C#N)","solvent":"CDCl3","nucleus":"1H","names":["4-(2-morpholin-4-ylethoxy)benzonitrile","4-(2-Morpholin-4-ylethoxy)-benzonitril"],"ocl":{"idCode":"fhiP`@JA@IJUuVUteKNjjj@Bx@@","coordinates":"!Buww~`C^BMpK~`C^BMwtw`m_}MxK~_}]}mww~os]}uwt"},"jcampURL":"./jcamp/168269.jdx","meta":{"mw":232.28204,"mf":"C13H16N2O2","em":232.121178,"unsaturation":7,"rn":"34334-04-8","mfcd":"MFCD07772850","mpLow":"87","mpHigh":"90"}},{"smiles":"C=1(C=C(C=CC=1[N+](=O)[O-])OCCN2(CCOCC2))","solvent":"CDCl3","nucleus":"1H","names":["4-[2-(4-nitrophenoxy)ethyl]morpholine"],"ocl":{"idCode":"fdyPPBHF@bTXRcdfyWUYW``qZ@Bjjh`@@","coordinates":"!B?h@w@d`B?`AH_T`Bb@JHo\\a|bGuH@da}?k?H@da}RGuH@`"},"jcampURL":"./jcamp/168275.jdx","meta":{"mw":252.26904,"mf":"C12H16N2O4","em":252.111008,"unsaturation":6}},{"smiles":"C=1(C=C(C=CC=1CNC)OCCN2(CCOCC2))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-[4-(2-morpholin-4-ylethoxy)benzyl]amine","N-Methyl-N-[4-(2-morpholin-4-ylethoxy)-benzyl]-amin"],"ocl":{"idCode":"fdyP`@JA@IJUuVUuIRsjjj`@j`@@","coordinates":"!Buww~`C^BMpK~`C^BMwtw`m_}MxK~_}]}mww~_s]}MpHw_P"},"jcampURL":"./jcamp/168281.jdx","meta":{"mw":250.34068,"mf":"C14H22N2O2","em":250.168128,"unsaturation":5,"rn":"852180-77-9","mfcd":"MFCD07368554","bpLow":"141","bpHigh":143,"bpPressure":0.08}},{"smiles":"O2(C(=CC=C2(OC1(=CN=CC=C1)))C=O)","solvent":"CDCl3","nucleus":"1H","names":["5-(pyrid-3-yloxy)-2-furaldehyde"],"ocl":{"idCode":"dg~L@MCNRVUvUicmij`@P@@","coordinates":"!BABm`FabSzf@Xk@C~XFTDUEg@xNVDU@STXFT"},"jcampURL":"./jcamp/168287.jdx","meta":{"mw":189.16958,"mf":"C10H7NO3","em":189.042594,"unsaturation":8}},{"smiles":"N=3(C(=CN1(C=3(SC2(=C1C=CC=C2))))C(=O)OCC)","solvent":"CDCl3","nucleus":"1H","names":["ethyl","imidazo[2,1-b][1,3]benzothiazole-2-carboxylate"],"ocl":{"idCode":"fhyPb@LDlx@QdbbbRRvaQJ\\DhuLEACUH@@","coordinates":"!B_?xZXJ^SYVAgKM@rizp?@Tz@chAoY]CRfU~{uF}en}P"},"jcampURL":"./jcamp/168293.jdx","meta":{"mw":246.2894,"mf":"C12H10N2O2S","em":246.046298,"unsaturation":null}},{"smiles":"S1(C(=CC=C1)C=2(NN=C(C=2)C(O)=O))","solvent":"DMSO","nucleus":"1H","names":["5-thien-2-yl-1H-pyrazole-3-carboxylic","acid","5-thien-2-yl-1H-pyrazole-3-carboxylic acid","5-Thien-2-yl-1H-pyrazol-3-carbonsäure"],"ocl":{"idCode":"dk]D`FGS@HrQQJEYPjFZefii@@","coordinates":"!ByV@@?n|ZFBpZXJ^SYVAgkG|ATq`rtK~q"},"jcampURL":"./jcamp/168299.jdx","meta":{"mw":194.21364,"mf":"C8H6N2O2S","em":194.014998,"unsaturation":null,"rn":"182415-24-3","mfcd":"MFCD05170066","mpLow":"229","mpHigh":"232"}},{"smiles":"S2(C(C=1(NN=C(C=1)CO))=CC=C2)","solvent":"DMSO","nucleus":"1H","names":["(5-thien-2-yl-1H-pyrazol-3-yl)methanol"],"ocl":{"idCode":"dcmH`FGPBLdTRaVQTLuKMUH@@","coordinates":"!By^@@?a|ZFLpZhJ]SyVAgkG|ATyb?lP"},"jcampURL":"./jcamp/168305.jdx","meta":{"mw":180.23052,"mf":"C8H8N2OS","em":180.035733,"unsaturation":null}},{"smiles":"N1(C(=CC2(=C1C=CO2))C(=O)OC)(C)","solvent":"CDCl3","nucleus":"1H","names":["methyl","4-methyl-4H-furo[3,2-b]pyrrole-5-carboxylate"],"ocl":{"idCode":"dk^L@JAMRY[ewitvjZjV@@","coordinates":"!BibB{uA@Z[vVXdqk`fJs~otA~@OxXKAi`"},"jcampURL":"./jcamp/168311.jdx","meta":{"mw":179.17446,"mf":"C9H9NO3","em":179.058244,"unsaturation":6}},{"smiles":"N1(C(CN)=CN=C1)(C)","solvent":"CDCl3","nucleus":"1H","names":["(1-methyl-1H-imidazol-5-yl)methylamine","(1-Methyl-1H-imidazol-5-yl)-methylamin"],"ocl":{"idCode":"daG@@@sdiU|Iij`@","coordinates":"!Bza}??f^SyQ?~_q}e^uP"},"jcampURL":"./jcamp/168327.jdx","ranges":[{"from":1.2,"to":1.3,"integration":2,"signals":[{"delta":1.25,"nbAtoms":2,"multiplicity":"s","atoms":[15,16],"diaIDs":["dig@`HHPfTeYeajfi@GzP`HeT"]}]},{"from":3.56,"to":3.6599999999999997,"integration":3,"signals":[{"delta":3.61,"nbAtoms":3,"multiplicity":"s","atoms":[10,11,12],"diaIDs":["dig@`DxPfTef^njfZ@GzP`HeT"]}]},{"from":3.75,"to":3.8499999999999996,"integration":2,"signals":[{"delta":3.8,"nbAtoms":2,"multiplicity":"s","atoms":[13,14],"diaIDs":["dig@`DHPfTfyeajfibJ@_iB@bUP"]}]},{"from":6.79,"to":6.89,"integration":1,"signals":[{"delta":6.84,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]},{"from":7.29,"to":7.39,"integration":1,"signals":[{"delta":7.34,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]}],"meta":{"mw":111.14746,"mf":"C5H9N3","em":111.079647,"unsaturation":3,"rn":"486414-86-2","mfcd":"MFCD06200858","bpLow":"100","bpHigh":104,"bpPressure":0.3}},{"smiles":"N1(C=NC=C1(C(=O)NN))(C)","solvent":"DMSO","nucleus":"1H","names":["1-methyl-1H-imidazole-5-carbohydrazide","1-Methyl-1H-imidazol-5-carbohydrazid"],"ocl":{"idCode":"deTh@DJiAIen^ejfi@@","coordinates":"!BilA{UF@ZGvTXd~i`FJs~_pC~"},"jcampURL":"./jcamp/168333.jdx","meta":{"mw":140.14552,"mf":"C5H8N4O","em":140.069811,"unsaturation":4,"rn":"23585-00-4","mfcd":"MFCD03659706","mpLow":"186","mpHigh":"187"}},{"smiles":"N1(C=NC=C1([Sn](CCCC)(CCCC)CCCC))(C)","solvent":"CDCl3","nucleus":"1H","names":["1-Methyl-5-tributylstannanyl-1H-imidazole"],"ocl":{"idCode":"flyPB@JF@fYIHhdeDdjdhuUMUUUR@@","coordinates":"!BXAi{UIg_Xg@Xd~i`mwv??i}zFJs~_pC~mpK}m?d`mwv??e}z"},"jcampURL":"./jcamp/168339.jdx","meta":{"mw":371.15408,"mf":"C16H32N2Sn","em":372.158748,"unsaturation":null}},{"smiles":"C2(=CC=CC=C2(N1(CCOCC1)))(C(OCC)=O)","solvent":"CDCl3","nucleus":"1H","names":["ethyl","2-morpholinobenzoate","ethyl 2-morpholinobenzoate","2-Morpholinobenzoesäureethylester"],"ocl":{"idCode":"fhia`@A@PEIeegg]UoAZ`hJJb@@","coordinates":"!Bm?tw@kz?MwvH?_]}MpJH@`E?ok}H__z@MsuH@h`B_h@"},"jcampURL":"./jcamp/168345.jdx","ranges":[{"from":1.312225,"to":1.4477749999999998,"integration":3,"signals":[{"delta":1.38,"nbAtoms":3,"multiplicity":"t","atoms":[20,21,22],"diaIDs":["fdyab@DLlxDsdTTRbtVbNYHwjj`hFJbDJ@Ot``DRj@","fdyab@BV]xDsdTTRbfRfNXhwhHJbfjH@GzPPBIU@"],"js":[{"coupling":7.11,"multiplicity":"t"}]}]},{"from":2.99,"to":3.09,"integration":4,"signals":[{"delta":3.04,"nbAtoms":4,"multiplicity":"m","atoms":[25,26,27,28],"diaIDs":["fdyab@JHlxDsdTRRtTRbNhpwjjhHFJbDJ@Ot``DRj@","fdyab@ARUDDrdrmlvjtYzL@EMUUD@C}HHADj`","fdyab@FV]xDsdTRTtRRbNipwh@bjfjH@GzPPBIU@"]}]},{"from":3.8000000000000003,"to":3.9,"integration":4,"signals":[{"delta":3.85,"nbAtoms":4,"multiplicity":"m","atoms":[30,31,32,33],"diaIDs":["fdyab@IHiDDrdswLl{z\\FMTpPTUEBE@GzPPBIU@","fdyab@IXiDDrdjwLl{z\\FMTpPTUD@C}HHADj`"]}]},{"from":4.2633375,"to":4.4166625,"integration":2,"signals":[{"delta":4.34,"nbAtoms":2,"multiplicity":"q","atoms":[17,18],"diaIDs":["fdyab@NRUDDsdTTRbfaRRXKtXBHZjjH@GzPPBIU@","fdyab@DLlxDsdTTRbtVbNYHwjj`hFJbDJ@Ot``DRj@"],"js":[{"coupling":7.11,"multiplicity":"q"}]}]}],"meta":{"mw":235.28198,"mf":"C13H17NO3","em":235.120844,"unsaturation":6,"rn":"192817-79-1","mfcd":"MFCD06204497"}},{"smiles":"C=2(N1(C=CC=N1))(C(C=O)=CC=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["2-(1H-pyrazol-1-yl)benzaldehyde"],"ocl":{"idCode":"dk]H@JDDefV]y]M``hT`@","coordinates":"!BRGw~ota}MwuH@oy??g|pSTz@MwwTaBBf"},"jcampURL":"./jcamp/168351.jdx","meta":{"mw":172.18652,"mf":"C10H8N2O","em":172.063663,"unsaturation":8}},{"smiles":"C=2(N1(C=CC=N1))(C(CN)=CC=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["2-(1H-pyrazol-1-yl)benzylamine"],"ocl":{"idCode":"dk_@@@`|dTRabRJevZ`HI@@","coordinates":"!BSsKTaC]}ShA}RC\\B?g|w__z@Mww~_s\\B"},"jcampURL":"./jcamp/168357.jdx","meta":{"mw":173.21834,"mf":"C10H11N3","em":173.095297,"unsaturation":7}},{"smiles":"C=2(N1(C=CC=N1))(C(C#N)=CC=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["2-(1H-pyrazol-1-yl)benzonitrile","2-(1H-Pyrazol-1-yl)-benzonitril"],"ocl":{"idCode":"dk_@@@hTefV]y]O``hT`@","coordinates":"!B@W?~ota}MwuH@oy??g|pSTz@MwwTaBBf"},"jcampURL":"./jcamp/168363.jdx","meta":{"mw":169.18658,"mf":"C10H7N3","em":169.063997,"unsaturation":9,"rn":"25775-03-5","mfcd":"MFCD07772802"}},{"smiles":"C=1(C2(=C(C=C(N=C=O)C=1)C=CS2))","solvent":"CDCl3","nucleus":"1H","names":["1-benzothiophen-5-yl","isocyanate","1-benzothiophen-5-yl isocyanate","1-Benzothiophen-5-ylisocyanat"],"ocl":{"idCode":"dcnH`It@aJYWurnF`PIX@@","coordinates":"!BGyjlF@D@M?wSfC^B]xJw_W\\Bmwvw?@"},"jcampURL":"./jcamp/168369.jdx","ranges":[{"from":7.026775,"to":7.153225,"integration":1,"signals":[{"delta":7.09,"nbAtoms":1,"multiplicity":"dd","atoms":[16],"diaIDs":["dk^HPELIe@aIeU]RhYih@e@@_iB@bUP"],"js":[{"coupling":2.05,"multiplicity":"d"},{"coupling":8.53,"multiplicity":"d"}]}]},{"from":7.213087499999999,"to":7.3269125,"integration":1,"signals":[{"delta":7.27,"nbAtoms":1,"multiplicity":"d","atoms":[14],"diaIDs":["dk^HPBLIePaIfYUVe]``deH@_iB@bUP"],"js":[{"coupling":5.53,"multiplicity":"d"}]}]},{"from":7.4528875,"to":7.5825625,"integration":2,"signals":[{"delta":7.51,"nbAtoms":1,"multiplicity":"d","atoms":[12],"diaIDs":["dk^HPELId`cHhhdhjfGi``beD@_iB@bUP"],"js":[{"coupling":5.69,"multiplicity":"d"}]},{"delta":7.53,"nbAtoms":1,"multiplicity":"d","atoms":[15],"diaIDs":["dk^HPELIe`aIfUwRXYiB@e`@_iB@bUP"],"js":[{"coupling":2.05,"multiplicity":"d"}]}]},{"from":7.7393374999999995,"to":7.8606625,"integration":1,"signals":[{"delta":7.8,"nbAtoms":1,"multiplicity":"d","atoms":[13],"diaIDs":["dk^HPBTIfPaIfUUVGS``RZD@_iB@bUP"],"js":[{"coupling":8.53,"multiplicity":"d"}]}]}],"meta":{"mw":175.2107,"mf":"C9H5NOS","em":175.009184,"unsaturation":null,"rn":"239097-78-0","mfcd":"MFCD07368509","mpLow":"58"}},{"smiles":"C=1(C2(=C(C=C(Br)C=1)C=CS2))","solvent":"CDCl3","nucleus":"1H","names":["5-bromo-1-benzothiophene"],"ocl":{"idCode":"det@P@qABDfUmiaf@Bd`@","coordinates":"!BbKuH`oy?rKvHoWz?xNk`iRpg"},"jcampURL":"./jcamp/168375.jdx","ranges":[{"from":7.13,"to":7.2299999999999995,"integration":1,"signals":[{"delta":7.18,"nbAtoms":1,"multiplicity":"m","atoms":[13],"diaIDs":["dmL@p@fVBEqDfYWRXYiB@h@GzP`HeT"]}]},{"from":7.2867625,"to":7.446712499999999,"integration":2,"signals":[{"delta":7.35,"nbAtoms":1,"multiplicity":"dd","atoms":[11],"diaIDs":["dmL@p@fRqABDfYuVzU``Ja@GzP`HeT"],"js":[{"coupling":1.9,"multiplicity":"d"},{"coupling":8.69,"multiplicity":"d"}]},{"delta":7.39,"nbAtoms":1,"multiplicity":"d","atoms":[14],"diaIDs":["dmL@p@fTBEqDfUUrhYih@`@GzP`HeT"],"js":[{"coupling":5.37,"multiplicity":"d"}]}]},{"from":7.5893375,"to":7.710662500000001,"integration":1,"signals":[{"delta":7.65,"nbAtoms":1,"multiplicity":"d","atoms":[12],"diaIDs":["dmL@p@fRqIBDfYmVFU``bR@GzP`HeT"],"js":[{"coupling":8.53,"multiplicity":"d"}]}]},{"from":7.827825,"to":7.932175,"integration":1,"signals":[{"delta":7.88,"nbAtoms":1,"multiplicity":"d","atoms":[10],"diaIDs":["dmL@p@fRBEqDfYVVGi``ba@GzP`HeT"],"js":[{"coupling":1.74,"multiplicity":"d"}]}]}],"meta":{"mw":213.0977,"mf":"C8H5BrS","em":211.929531,"unsaturation":null}},{"smiles":"C=2(N1(C=CC=C1))(C=CC(N=C=O)=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["1-(4-isocyanatophenyl)-1H-pyrrole"],"ocl":{"idCode":"dg}H@DdDeYWY^D{V@BiR@@","coordinates":"!BR@IH_T`BbGw~@D`BR@K~@D`BSh@pSRBfuHP"},"jcampURL":"./jcamp/168381.jdx","ranges":[{"from":6.3500000000000005,"to":6.45,"integration":2,"signals":[{"delta":6.4,"nbAtoms":2,"multiplicity":"m","atoms":[20,21],"diaIDs":["foAQB@BF\\BYRYWe]RTUjZX@IX@A~dD@bUP","foAQB@DF\\BYrJJIPiYJcEZij@BU@@_iA@HeT"]}]},{"from":7,"to":7.211062500000001,"integration":3,"signals":[{"delta":7.05,"nbAtoms":2,"multiplicity":"m","atoms":[18,19],"diaIDs":["foAQB@DF\\BYrJJIPiYJcEZij@BU@@_iA@HeT","foAQB@BF\\BYRYWe]RTUjZX@IX@A~dD@bUP"]},{"delta":7.15,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":8.85,"multiplicity":"d"}]}]},{"from":7.3,"to":7.3999999999999995,"integration":1,"signals":[{"delta":7.35,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]}],"meta":{"mw":184.19752,"mf":"C11H8N2O","em":184.063663,"unsaturation":9}},{"smiles":"C=2(N1(C=CC=C1))(C=CC(CN)=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["4-(1H-pyrrol-1-yl)benzylamine"],"ocl":{"idCode":"dk]@@@OIHhdd\\fzUjAPJ`@@","coordinates":"!BmwuN@CAM?g|w@lBfUHRw_[]}mpJw_[\\B"},"jcampURL":"./jcamp/168387.jdx","ranges":[{"from":3.85,"to":3.9499999999999997,"integration":2,"signals":[{"delta":3.9,"nbAtoms":2,"multiplicity":"s","atoms":[21,22],"diaIDs":["dg}@`DlIgHhheBeeSKmMP@T`@RDADj`","dg}@`BlIeIe^UtjWYi`@j@A~dHBIU@"]}]},{"from":6.304475,"to":6.415525000000001,"integration":2,"signals":[{"delta":6.36,"nbAtoms":2,"multiplicity":"t","atoms":[17,18],"diaIDs":["dg}@`DdIeInUvWaNz`@jThb`GzP`HeT"],"js":[{"coupling":2.21,"multiplicity":"t"}]}]},{"from":7.034475,"to":7.145525,"integration":2,"signals":[{"delta":7.09,"nbAtoms":2,"multiplicity":"t","atoms":[13,14],"diaIDs":["dg}@`BlIeIfVU]itxHJIX`A~dHBIU@","dg}@`AdIgHhhddXdwG\\AAUJP@RDADj`"],"js":[{"coupling":2.21,"multiplicity":"t"}]}]},{"from":7.32,"to":7.42,"integration":4,"signals":[{"delta":7.37,"nbAtoms":4,"multiplicity":"s","atoms":[15,16,19,20],"diaIDs":["dg}@`AdIgHhhddXdwG\\AAUJP@RDADj`","dg}@`BlIeIfVU]itxHJIX`A~dHBIU@","dg}@`HdIeIVUvWaNz`@jT`A~dHBIU@"]}]}],"meta":{"mw":172.23028,"mf":"C11H12N2","em":172.100048,"unsaturation":7}},{"smiles":"O1(C(C)=NC(=C1(C))CO)","solvent":"CDCl3","nucleus":"1H","names":["(2,5-dimethyl-1,3-oxazol-4-yl)methanol"],"ocl":{"idCode":"difD@L@\\dTTNrjYj`@","coordinates":"!BzBsgKNV`XNWjhA?eTqa?LP"},"jcampURL":"./jcamp/168393.jdx","meta":{"mw":127.14246,"mf":"C6H9NO2","em":127.063329,"unsaturation":3}},{"smiles":"N1(C(=C(C=N1)C(O)=O)C2(=CC=CC=C2))(C)","solvent":"DMSO","nucleus":"1H","names":["1-methyl-5-phenyl-1H-pyrazole-4-carboxylic","acid","1-methyl-5-phenyl-1H-pyrazole-4-carboxylic acid","1-Methyl-5-phenyl-1H-pyrazol-4-carbonsäure"],"ocl":{"idCode":"foAP`@FB@cHihhdhTfBlyijX@H@@","coordinates":"!Bs\\~?LRqgyQ|@?abSGvWjG?y?f]~{UA}eGvU{U@"},"jcampURL":"./jcamp/168399.jdx","ranges":[{"from":3.6,"to":3.6999999999999997,"integration":3,"signals":[{"delta":3.65,"nbAtoms":3,"multiplicity":"s","atoms":[17,18,19],"diaIDs":["f`qPb@DXlxDrdlmrkMNF}ULa@q@@Ot``DRj@","f`qPb@NJ]xDsdTTRbtTlYIUhHIJia@A~dD@bUP"]}]},{"from":7.41,"to":7.51,"integration":5,"signals":[{"delta":7.46,"nbAtoms":5,"multiplicity":"m","atoms":[20,21,22,23,24],"diaIDs":["f`qPb@AJ]xDsdTRTttTLiqUh@bZia@A~dD@bUP","f`qPb@AJ]xDsdTRVTTTLhqUh@JZia@A~dD@bUP","f`qPb@NJ]xDsdTTRbtTlYIUhHIJia@A~dD@bUP","f`qPb@NRa`DsdRfbbRaRyIwjYjX@H@A~dD@bUP"]}]},{"from":7.84,"to":7.9399999999999995,"integration":1,"signals":[{"delta":7.89,"nbAtoms":1,"multiplicity":"s","atoms":[16],"diaIDs":["f`qPb@DXlxDrdlmrkMNF}ULa@q@@Ot``DRj@"]}]},{"from":12.059999999999999,"to":12.16,"integration":1,"signals":[{"delta":12.11,"nbAtoms":1,"multiplicity":"s","atoms":[15],"diaIDs":["f`qPb@DDdhDsdTRbRfaRIQwiijX@H@A~dD@bUP"]}]}],"meta":{"mw":202.2124,"mf":"C11H10N2O2","em":202.074228,"unsaturation":8,"rn":"105994-75-0","mfcd":"MFCD04038957","mpLow":"212","mpHigh":"216"}},{"smiles":"S1(C(C(Cl)=O)=C(N=C1C2(=CC=C(C=C2)Cl))C)","solvent":"CDCl3","nucleus":"1H","names":["2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl","chloride","2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl chloride","2-(4-Chlorphenyl)-4-methyl-1,3-thiazol-5-carbonylchlorid"],"ocl":{"idCode":"f`qaC@I^ADBBGQBSJ{JkTXkT@EMUH`@@","coordinates":"!BG~jYpGlkGqkozklkGqigd~U`Yzq??a}eTqa{UIg_"},"jcampURL":"./jcamp/168405.jdx","ranges":[{"from":2.7,"to":2.8,"integration":3,"signals":[{"delta":2.75,"nbAtoms":3,"multiplicity":"s","atoms":[20,21,22],"diaIDs":["fhia@`EAALdbIAGhaIf]yUYgMF``JZjQ@A~dD@bUP","fhia@`AAAL|BEQGhcHhheDdbeFRtZBBRjiD@GzPPBIU@"]}]},{"from":7.3993375,"to":7.5206625,"integration":2,"signals":[{"delta":7.46,"nbAtoms":2,"multiplicity":"d","atoms":[18,19],"diaIDs":["fhia@`LJALlBIQ@XcHeDhmEBejL]ziZi@B`@GzPPBIU@","fhia@`AAAL|BEQGhcHhheDdbeFRtZBBRjiD@GzPPBIU@"],"js":[{"coupling":8.53,"multiplicity":"d"}]}]},{"from":7.879137500000001,"to":8.0008625,"integration":2,"signals":[{"delta":7.94,"nbAtoms":2,"multiplicity":"d","atoms":[16,17],"diaIDs":["fhia@`LJALlBIQ@XcHeDhmEBejL]ziZi@B`@GzPPBIU@"],"js":[{"coupling":8.69,"multiplicity":"d"}]}]}],"meta":{"mw":272.15458,"mf":"C11H7NOCl2S","em":270.962538,"unsaturation":null,"rn":"54001-22-8","mfcd":"MFCD07772805","mpLow":"180","mpHigh":"183"}},{"smiles":"C1(=CC=C2(NCC(OC2(=C1))CO))","solvent":"CDCl3","nucleus":"1H","names":["3,4-dihydro-2H-1,4-benzoxazin-2-ylmethanol"],"ocl":{"idCode":"dcnD@NATifY~ngZBhH`@@","coordinates":"!BROvw?_y?RHK~_}_|MwwH_\\a}uwuH@`"},"jcampURL":"./jcamp/168411.jdx","meta":{"mw":165.19134,"mf":"C9H11NO2","em":165.078979,"unsaturation":5}},{"smiles":"C=2(C(C=O)=CC=C(N1(CCN(C(OC(C)(C)C)=O)CC1))C=2)","solvent":"CDCl3","nucleus":"1H","names":["tert-butyl","4-(4-formylphenyl)tetrahydro-1(2H)-pyrazinecarboxylate"],"ocl":{"idCode":"fjmQ`@LF@`nQQJJQJyQIYZMEKUUUT@Dp@@","coordinates":"!B`W~H?[\\}RHHAos_|rGu~PDF?]{vwoS_|ittA_s]|msuw_S\\BmwwW?@"},"jcampURL":"./jcamp/168417.jdx","meta":{"mw":290.36168,"mf":"C16H22N2O3","em":290.163043,"unsaturation":7}},{"smiles":"C=1(C(CNC)=CC=C(C=1)N2(CCN(C(OC(C)(C)C)=O)CC2))","solvent":"CDCl3","nucleus":"1H","names":["tert-butyl","4-{4-[(methylamino)methyl]phenyl}piperazine-1-carboxylate","tert-butyl 4-{4-[(methylamino)methyl]phenyl}piperazine-1-carboxylate","4-{4-[(Methylamino)-methyl]-phenyl}-piperazin-1-carbonsäure-tert.-butylester"],"ocl":{"idCode":"ff}p`@LFJAFQQJJQJyQIYKQhiZjjj`@j`@@","coordinates":"!B`W~H?[\\}RHHAos_|rGu~PDF?]{vwoS_|ittA_s]|msuw_S\\BmwwW?C^}"},"jcampURL":"./jcamp/168423.jdx","ranges":[{"from":1.43,"to":1.53,"integration":9,"signals":[{"delta":1.48,"nbAtoms":9,"multiplicity":"s","atoms":[26,27,28,29,30,31,32,33,34],"diaIDs":["fncpb@DLkYpIgHhheDdmDTiEVRMzjhJAbjjbDJ@Ot``DRj@","fncpb@DLkpPIgHhheDmhiDkdfRSfjij`j@jbDJ@Ot``DRj@","fncpb@DJ}EHIeIem]e]mhTg^j`@jjfjbaB`C}HHADj`"]}]},{"from":2.39,"to":2.4899999999999998,"integration":3,"signals":[{"delta":2.44,"nbAtoms":3,"multiplicity":"s","atoms":[46,47,48],"diaIDs":["fncpb@DJ}EHIeIUe]e]mhTg^j`@jjfjb@A~dD@bUP"]}]},{"from":3.06,"to":3.1599999999999997,"integration":4,"signals":[{"delta":3.11,"nbAtoms":4,"multiplicity":"m","atoms":[35,36,37,38],"diaIDs":["fncpb@DJ}EHIeIem]e]mhTg^j`@jjfjbaB`C}HHADj`","fncpb@HJ}EHIeIge]e]mhTg^j`@jjfjb@A~dD@bUP","fncpb@AVkc`IgHeHcMDeeDedcVSfjijj`@j`@GzPPBIU@"]}]},{"from":3.52,"to":3.6199999999999997,"integration":4,"signals":[{"delta":3.57,"nbAtoms":4,"multiplicity":"m","atoms":[22,23,24,25],"diaIDs":["fncpb@AR}EHIeIfU]m]migG^`HJjjfjb@A~dD@bUP","fncpb@BV]EHIeIfVU]wmidcN``hjjfjb@A~dD@bUP"]}]},{"from":3.62,"to":3.7199999999999998,"integration":2,"signals":[{"delta":3.67,"nbAtoms":2,"multiplicity":"s","atoms":[43,44],"diaIDs":["fncpb@AVkc`IgHeHcMDeeDedcVSfjijj`@j`@GzPPBIU@"]}]},{"from":6.8291375,"to":6.9508624999999995,"integration":2,"signals":[{"delta":6.89,"nbAtoms":2,"multiplicity":"d","atoms":[39,40],"diaIDs":["fncpb@AVkc`IgHeHcMDeeDedcVSfjijj`@j`@GzPPBIU@"],"js":[{"coupling":8.69,"multiplicity":"d"}]}]},{"from":7.1593374999999995,"to":7.2806625,"integration":2,"signals":[{"delta":7.22,"nbAtoms":2,"multiplicity":"d","atoms":[41,42],"diaIDs":["fncpb@AVkc`IgHeHcMDeeDedcVSfjijj`@j`@GzPPBIU@"],"js":[{"coupling":8.53,"multiplicity":"d"}]}]}],"meta":{"mw":305.42038,"mf":"C17H27N3O2","em":305.210327,"unsaturation":6,"rn":"681508-91-8","mfcd":"MFCD08060503","mpLow":"60","mpHigh":"62"}},{"smiles":"C=2(C=CC(C=1(ON=C(C=1)C(Cl)=O))=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["5-phenylisoxazole-3-carbonyl","chloride"],"ocl":{"idCode":"dg~D`BQ`bDfy]eVx{fZX@H@@","coordinates":"!B`D{RtJrgyQ|@@QaSfa}`yZX?~EQ`Y^CeAEP"},"jcampURL":"./jcamp/168429.jdx","meta":{"mw":207.61564,"mf":"C10H6NO2Cl","em":207.008706,"unsaturation":8}},{"smiles":"C2(=CC=C(C=1(ON=C(C=1)CO))C=C2)","solvent":"CDCl3","nucleus":"1H","names":["(5-phenylisoxazol-3-yl)methanol","(5-Phenylisoxazol-3-yl)-methanol"],"ocl":{"idCode":"dk^D@HBTiY[WrmNfXHB@@","coordinates":"!BitpX[Jk`xIWEhAMhyk~xMG~QXEW`UW`t"},"jcampURL":"./jcamp/168435.jdx","ranges":[{"from":4.7652625,"to":4.8747375,"integration":2,"signals":[{"delta":4.82,"nbAtoms":2,"multiplicity":"d","atoms":[14,15],"diaIDs":["dg~D`EFpfTfUnwZy]`BIja@GzP`HeT","dg~D`Ezpf\\bbbTVQSRnpPRUP`C}HPDRj@"],"js":[{"coupling":3.79,"multiplicity":"d"}]}]},{"from":6.54,"to":6.64,"integration":1,"signals":[{"delta":6.59,"nbAtoms":1,"multiplicity":"s","atoms":[13],"diaIDs":["dg~D`EFpfTfUvWZY]`@ija@GzP`HeT"]}]}],"meta":{"mw":175.18646,"mf":"C10H9NO2","em":175.063329,"unsaturation":7,"rn":"1619-37-0","mfcd":"MFCD01444104","mpLow":"99","mpHigh":"102"}},{"smiles":"C1(CN(C(=O)OC(C)(C)C)CCC1C=2(SC=C(C(O)=O)N=2))","solvent":"DMSO","nucleus":"1H","names":["2-[1-(tert-butoxycarbonyl)-4-piperidinyl]-1,3-thiazole-4-carboxylic","acid","2-[1-(tert-butoxycarbonyl)-4-piperidinyl]-1,3-thiazole-4-carboxylic acid","2-[1-(tert.-Butoxycarbonyl)-piperid-4-yl]-1,3-thiazol-4-carbonsäure"],"ocl":{"idCode":"fjmPR@LVt[pPAFRJKQIJJjYRXhjuLuTuMUT@@","coordinates":"!BjNrgCDT`hEWJXK`tEk?cZJCUhEWbLG~Qek~`eYZ?nMQ`eWcTyk}@AP"},"jcampURL":"./jcamp/168441.jdx","ranges":[{"from":1.3699999999999999,"to":1.47,"integration":9,"signals":[{"delta":1.42,"nbAtoms":9,"multiplicity":"s","atoms":[32,33,34,35,36,37,38,39,40],"diaIDs":["ff}PQ@AAqpmPSO`cHeHcMDeeDlhZtTuUMUUMSR@C}HHADj`"]}]},{"from":3.1900000000000004,"to":3.29,"integration":1,"signals":[{"delta":3.24,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":3.9532124999999994,"to":4.0867875,"integration":1,"signals":[{"delta":4.02,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":13.43,"multiplicity":"d"}]}]},{"from":8.28,"to":8.38,"integration":1,"signals":[{"delta":8.33,"nbAtoms":1,"multiplicity":"s","atoms":[21],"diaIDs":["ff}PQ@FBlzJPSO@aIfVU^}ffRtZjjZijZjTPhPPA~dD@bUP"]}]}],"meta":{"mw":312.3888,"mf":"C14H20N2O4S","em":312.114378,"unsaturation":null,"rn":"668484-45-5","mfcd":"MFCD06658980","mpLow":"162","mpHigh":"166"}},{"smiles":"C2(CN(C(OC(C)(C)C)=O)CCC2(C=1(SC(CO)=C(C)N=1)))","solvent":"CDCl3","nucleus":"1H","names":["tert-butyl","4-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]tetrahydro-1(2H)-pyridinecarboxylate","tert-butyl 4-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]tetrahydro-1(2H)-pyridinecarboxylate","4-[5-(Hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]-piperidin-1-carbonsäure-tert.-butylester"],"ocl":{"idCode":"fjmQb@LVUxH@cIEEMDdceLiLTMZfZjjfjj@@","coordinates":"!BjLqgcFW@HAUjHB}]nISF_}uPM~p`yRCeik|`yRY?^AP`yW`TIg~@AP"},"jcampURL":"./jcamp/168447.jdx","meta":{"mw":312.43256,"mf":"C15H24N2O3S","em":312.150763,"unsaturation":null,"rn":"857283-66-0","mfcd":"MFCD07368658","mpLow":"150","mpHigh":"153"}},{"smiles":"C2(=C(C)N=C(C1(CCN(C(=O)OC(C)(C)C)CC1))S2)(C(=O)OCC)","solvent":"CDCl3","nucleus":"1H","names":["tert-butyl","4-[5-(ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]tetrahydro-1(2H)-pyridinecarboxylate","tert-butyl 4-[5-(ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]tetrahydro-1(2H)-pyridinecarboxylate","4-[5-(Ethoxycarbonyl)-4-methyl -1,3-thiazol-2-yl]-tetrahydro-1(2H)-pyridincarbonsäure-tert.-butylester"],"ocl":{"idCode":"fasPR@JAEINPAFRJJISPiIESJSEGAiffjjijj`@@","coordinates":"!BItqhkNi`syvehF@UWSBa_}\\\\^ESFOt|]hNV`yU^\\ic~`YPRTic}{JzX?G~hhhp"},"jcampURL":"./jcamp/168453.jdx","meta":{"mw":354.46944,"mf":"C17H26N2O4S","em":354.161328,"unsaturation":null,"rn":"852180-50-8","mfcd":"MFCD07368516","mpLow":"47","bpLow":"152","bpPressure":15}},{"smiles":"C=1(C(=CN2(C=CN=C2(C=1)))C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["imidazo[1,2-a]pyridine-6-carboxylic","acid","imidazo[1,2-a]pyridine-6-carboxylic acid","Imidazo[1,2-a]pyridin-6-carbonsäure"],"ocl":{"idCode":"dcmD@FTDR[e[^E]ZZZV`@","coordinates":"!B?k|w_Ta}r@K~ota}rOw~_v@ZXNTlYp"},"jcampURL":"./jcamp/168459.jdx","meta":{"mw":162.14764,"mf":"C8H6N2O2","em":162.042928,"unsaturation":7,"rn":"139022-25-6","mfcd":"MFCD07021498","mpLow":"250"}},{"smiles":"C=1(C(=CN2(C=CN=C2(C=1)))C=O)","solvent":"CDCl3","nucleus":"1H","names":["imidazo[1,2-a]pyridine-6-carbaldehyde","Imidazo[1,2-a]pyridin-6-carboxaldehyd"],"ocl":{"idCode":"dmMH@JdDee[VzUYiiZ@@","coordinates":"!BbHIH_\\`B?k}H_Rc}@W}`FfCekF\\"},"jcampURL":"./jcamp/168465.jdx","meta":{"mw":146.14864,"mf":"C8H6N2O","em":146.048013,"unsaturation":7,"rn":"116355-16-9","mfcd":"MFCD07772808","mpLow":"152"}},{"smiles":"C=1(C(=CN2(C=CN=C2(C=1)))CO)","solvent":"CDCl3","nucleus":"1H","names":["imidazo[1,2-a]pyridin-6-ylmethanol","Imidazo[1,2-a]pyridin-6-ylmethanol"],"ocl":{"idCode":"dmMH@JdDee[VzUiiiZ@@","coordinates":"!BrOrHo\\c|_k}Ho\\b}_g}`zfAeKJ\\"},"jcampURL":"./jcamp/168471.jdx","meta":{"mw":148.16452,"mf":"C8H8N2O","em":148.063663,"unsaturation":6,"rn":"132213-07-1","mfcd":"MFCD07368521","mpLow":"106","mpHigh":"108"}},{"smiles":"C=1(C(C#N)=CN2(C=CN=C2(C=1)))","solvent":"DMSO","nucleus":"1H","names":["imidazo[1,2-a]pyridine-6-carbonitrile","Imidazo[1,2-a]pyridin-6-carbonitril"],"ocl":{"idCode":"dmO@@@jTee[VzUyiiZ@@","coordinates":"!BbGvH_T`B?k}H_Ta}?g}`zfCeKF\\"},"jcampURL":"./jcamp/168477.jdx","meta":{"mw":143.1487,"mf":"C8H5N3","em":143.048347,"unsaturation":8,"rn":"106850-34-4","mfcd":"MFCD06659603"}},{"smiles":"C1(=CC2(=NC=CN2(C=C1(C(Cl)=O)))).Cl","solvent":"DMSO","nucleus":"1H","names":["imidazo[1,2-a]pyridine-6-carbonyl","chloride","hydrochloride","imidazo[1,2-a]pyridine-6-carbonyl chloride hydrochloride","Imidazo[1,2-a]pyridin-6-carbonylchlorid Hydrochlorid"],"ocl":{"idCode":"dkmHPFU@bCbDfyVtxUvYiiZ@@","coordinates":"!Br@K~`Da}R@K~oxa}RGtA_v@ZXAVlYpzq"},"jcampURL":"./jcamp/168483.jdx","meta":{"mw":217.05464,"mf":"C8H6N2OCl2","em":215.985717,"unsaturation":6,"rn":"859833-15-1","mfcd":"MFCD07772809","mpLow":"250"}},{"smiles":"C1=2(C=C(Br)C=CC=2(SC=C1CCl))","solvent":"CDCl3","nucleus":"1H","names":["5-bromo-3-(chloromethyl)-1-benzothiophene","5-Brom-3-(chlormethyl)-1-benzothiophen"],"ocl":{"idCode":"dcl@p@qABMbLbbRfTMLLp@TtP@@","coordinates":"!Brwo_iniorwlk^qio_pDgTrWoTu`?\\P"},"jcampURL":"./jcamp/168489.jdx","meta":{"mw":261.56964,"mf":"C9H6BrClS","em":259.906208,"unsaturation":null,"rn":"852180-53-1","mfcd":"MFCD07772810","mpLow":"106","mpHigh":"108"}},{"smiles":"C=2(C=CC(=CC=2(N1(CCOCC1)))C=O)","solvent":"CDCl3","nucleus":"1H","names":["3-morpholinobenzaldehyde","3-Morpholinobenzaldehyd"],"ocl":{"idCode":"dg~D@NBtee[mVD{X@bjb@@","coordinates":"!BR@IH_X`B?g}H_Ta}R@K~_tc}@XAH`h`B_h@"},"jcampURL":"./jcamp/168495.jdx","ranges":[{"from":3.18,"to":3.28,"integration":4,"signals":[{"delta":3.23,"nbAtoms":4,"multiplicity":"m","atoms":[19,20,21,22],"diaIDs":["foA`b@DL\\BYrJJIQYZEdmFjjB@fHPh@RB@QJh","foA`b@JH\\BYrJIIZIJFcMFjj`@fHPh@RB@QJh"]}]},{"from":3.83,"to":3.9299999999999997,"integration":4,"signals":[{"delta":3.88,"nbAtoms":4,"multiplicity":"m","atoms":[23,24,25,26],"diaIDs":["foA`b@JH\\BYrJIIZIJFcMFjj`@fHPh@RB@QJh","foA`b@DL\\BYrJJIQYZEdmFjjB@fHPh@RB@QJh","foA`b@AH\\BYR[e[m^RlzX@bjb@A~dD@bUP"]}]},{"from":7.115187499999999,"to":7.2448125,"integration":1,"signals":[{"delta":7.18,"nbAtoms":1,"multiplicity":"ddd","atoms":[],"diaIDs":[],"js":[{"coupling":8.06,"multiplicity":"d"},{"coupling":2.53,"multiplicity":"d"},{"coupling":1.26,"multiplicity":"d"}]}]},{"from":9.92,"to":10.020000000000001,"integration":1,"signals":[{"delta":9.97,"nbAtoms":1,"multiplicity":"s","atoms":[14],"diaIDs":["foA`b@BV\\BYRYegUvRuZBBbjR@A~dD@bUP"]}]}],"meta":{"mw":191.22922,"mf":"C11H13NO2","em":191.094629,"unsaturation":6,"rn":"446866-87-1","mfcd":"MFCD07772811","mpLow":"68","mpHigh":"70"}},{"smiles":"C=2(C=CC(=CC=2(N1(CCOCC1)))CO)","solvent":"CDCl3","nucleus":"1H","names":["(3-morpholinophenyl)methanol","(3-Morpholinophenyl)-methanol"],"ocl":{"idCode":"dg~D@JB|dRVTRTITnuU@AT@@","coordinates":"!B@[|w?C^}mwtw?C]}MpK~_{]}Mww~_s\\BMwt"},"jcampURL":"./jcamp/168501.jdx","meta":{"mw":193.2451,"mf":"C11H15NO2","em":193.110279,"unsaturation":5,"rn":"145127-38-4","mfcd":"MFCD07772812","mpLow":"51","mpHigh":"56"}},{"smiles":"C1(N(CCCC1)C=3(C=CC(CNC2(CC2))=CC=3))","solvent":"CDCl3","nucleus":"1H","names":["N-(4-piperidin-1-ylbenzyl)cyclopropanamine","N-(4-Piperidin-1-ylbenzyl)-cyclopropanamin"],"ocl":{"idCode":"fhyP@@@VrRJIIKEISbiZ|FhJBJjb@@","coordinates":"!BM?uH__z@mpK~_t`BROpw?[_}?hC~_s_}M?rw?PF?_wx"},"jcampURL":"./jcamp/168507.jdx","meta":{"mw":230.35368,"mf":"C15H22N2","em":230.178298,"unsaturation":6,"rn":"857283-76-2","mfcd":"MFCD07772814"}},{"smiles":"C=2(C=CC(=CC=2(N1(CCCCC1)))C=O)","solvent":"CDCl3","nucleus":"1H","names":["3-piperidinobenzaldehyde","3-Piperidinobenzaldehyd"],"ocl":{"idCode":"dg~H@NAIYV{UaNv@Hjh`@","coordinates":"!BR@IH_X`B?g}H_Ta}R@K~_tc}@XAH`h`B_h@"},"jcampURL":"./jcamp/168513.jdx","meta":{"mw":189.2571,"mf":"C12H15NO","em":189.115364,"unsaturation":6,"rn":"669050-72-0","mfcd":"MFCD07772815"}},{"smiles":"C=2(C=CC(=CC=2(N1(CCCCC1)))CO)","solvent":"CDCl3","nucleus":"1H","names":["(3-piperidinophenyl)methanol","(3-Piperidinophenyl)-methanol"],"ocl":{"idCode":"dg~H@NAIYV{UaNz@Hjh`@","coordinates":"!B?k}H_X`B?g}H_Ta}R@K~_tc}@XAH`h`B_h@"},"jcampURL":"./jcamp/168519.jdx","meta":{"mw":191.27298,"mf":"C12H17NO","em":191.131014,"unsaturation":5,"rn":"852180-58-6","mfcd":"MFCD07772816"}},{"smiles":"C2(CCCCN2(C=1(C=CC=C(C=1)CNC)))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-(3-piperidin-1-ylbenzyl)amine","N-Methyl-N-(3-piperidin-1-ylbenzyl)-amin"],"ocl":{"idCode":"foAP@@@VrRJIIKRkbiZjB`bj@@@","coordinates":"!B]tMp__x@}{s~_t`B\\@IWP?]}?`C~_p?|CwvOO@"},"jcampURL":"./jcamp/168525.jdx","ranges":[{"from":1.52,"to":1.62,"integration":2,"signals":[{"delta":1.57,"nbAtoms":2,"multiplicity":"m","atoms":[26,27],"diaIDs":["f`qPB@FZALiLkKZkSeoPAEUUD@C}HHADj`","f`qPB@BNALiLrsj~rVkPPTUUD@C}HHADj`"]}]},{"from":1.65,"to":1.75,"integration":4,"signals":[{"delta":1.7,"nbAtoms":4,"multiplicity":"m","atoms":[21,22,23,24],"diaIDs":["f`qPB@FNALyEDeeDeBjLtZjj@Bj@@_iA@HeT","f`qPB@BNALyEDeMLeBj\\tZjj@BjHPh@RB@QJh"]}]},{"from":2.41,"to":2.51,"integration":3,"signals":[{"delta":2.46,"nbAtoms":3,"multiplicity":"s","atoms":[32,33,34],"diaIDs":["f`qPB@DRALiJlk]jISoUPAEUD@C}HHADj`"]}]},{"from":3.1100000000000003,"to":3.21,"integration":4,"signals":[{"delta":3.16,"nbAtoms":4,"multiplicity":"m","atoms":[15,16,17,18],"diaIDs":["f`qPB@DNALyEEDhlmBfRtZjhHBjHPh@RB@QJh"]}]},{"from":3.6500000000000004,"to":3.75,"integration":2,"signals":[{"delta":3.7,"nbAtoms":2,"multiplicity":"s","atoms":[29,30],"diaIDs":["f`qPB@DRALiLmk]jISoUPAEUEBE@GzPPBIU@"]}]},{"from":6.700724999999999,"to":6.96,"integration":3,"signals":[{"delta":6.76,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":7.42,"multiplicity":"d"}]},{"delta":6.83,"nbAtoms":1,"multiplicity":"dd","atoms":[],"diaIDs":[],"js":[{"coupling":8.21,"multiplicity":"d"},{"coupling":2.53,"multiplicity":"d"}]},{"delta":6.91,"nbAtoms":1,"multiplicity":"s","atoms":[19],"diaIDs":["f`qPB@BNALyEDeMLeBj\\tZjj@BjHPh@RB@QJh"]}]},{"from":7.13065,"to":7.26935,"integration":1,"signals":[{"delta":7.2,"nbAtoms":1,"multiplicity":"t","atoms":[25],"diaIDs":["f`qPB@ARALiLrnmjscoPDEUUD@C}HHADj`"],"js":[{"coupling":7.74,"multiplicity":"t"}]}]}],"meta":{"mw":204.3158,"mf":"C13H20N2","em":204.162648,"unsaturation":5,"rn":"859850-65-0","mfcd":"MFCD07772817"}},{"smiles":"O1(N=C(N=C1C)C2(=CC=C(C=C2)C=O))","solvent":"CDCl3","nucleus":"1H","names":["4-(5-methyl-1,2,4-oxadiazol-3-yl)benzaldehyde","4-(5-Methyl-1,2,4-oxadiazol-3-yl)-benzaldehyd"],"ocl":{"idCode":"dg}D@ITMRVUvW[mM`@ffH@@","coordinates":"!BrHLHPcx@RHLHPoABRHLHPoX@LJu@EaQD`OD"},"jcampURL":"./jcamp/168531.jdx","meta":{"mw":188.18552,"mf":"C10H8N2O2","em":188.058578,"unsaturation":8,"rn":"852180-60-0","mfcd":"MFCD07772818","mpLow":"115"}},{"smiles":"O1(N=C(N=C1C)C2(=CC=C(C=C2)CBr))","solvent":"CDCl3","nucleus":"1H","names":["3-[4-(bromomethyl)phenyl]-5-methyl-1,2,4-oxadiazole","3-[4-(Brommethyl)-phenyl]-5-methyl-1,2,4-oxadiazol"],"ocl":{"idCode":"dg}H`IWPqDee]ev{Sh@Iib@@","coordinates":"!BrHLHPcx@RHLHPoABRHLHPoX@LJu@EaQD`OD"},"jcampURL":"./jcamp/168537.jdx","ranges":[{"from":2.6100000000000003,"to":2.71,"integration":3,"signals":[{"delta":2.66,"nbAtoms":3,"multiplicity":"s","atoms":[20,21,22],"diaIDs":["foAQA@BTpBY]bIKKlkmFZMTu@AR@@RB@QJh","foAQA@EZLBYQbIMrnrAFmT@DtqPaPA~dD@bUP"]}]},{"from":4.47,"to":4.569999999999999,"integration":2,"signals":[{"delta":4.52,"nbAtoms":2,"multiplicity":"s","atoms":[14,15],"diaIDs":["foAQA@NBtBYmbILrrk{IZMA@qSQ@@RB@QJh","foAQA@EZLBYEbYEEDdcDlsakPDEMLP@Ot``DRj@"]}]},{"from":7.4395375,"to":7.5604625,"integration":2,"signals":[{"delta":7.5,"nbAtoms":2,"multiplicity":"d","atoms":[16,17],"diaIDs":["foAQA@EZLBYEbYEEDdcDlsakPDEMLP@Ot``DRj@","foAQA@NBtBYmbILrrk{IZMA@qSQ@@RB@QJh"],"js":[{"coupling":8.37,"multiplicity":"d"}]}]},{"from":7.979537499999999,"to":8.100462499999999,"integration":2,"signals":[{"delta":8.04,"nbAtoms":2,"multiplicity":"d","atoms":[18,19],"diaIDs":["foAQA@BTpBY]bIKKlkmFZMTu@AR@@RB@QJh"],"js":[{"coupling":8.37,"multiplicity":"d"}]}]}],"meta":{"mw":253.09846,"mf":"C10H9N2OBr","em":251.989824,"unsaturation":7,"rn":"256956-42-0","mfcd":"MFCD00020808","mpLow":"103","mpHigh":"104"}},{"smiles":"O1(N=C(N=C1C)C2(=CC=C(C=C2)CO))","solvent":"DMSO","nucleus":"1H","names":["[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol"],"ocl":{"idCode":"dg}D@HHKrQJHqIYXR{Rt@EP@@","coordinates":"!BOvfB]?E?Zsn@|W\\}M{rAow\\}}suA_w\\}u{p"},"jcampURL":"./jcamp/168543.jdx","ranges":[{"from":2.62,"to":2.7199999999999998,"integration":3,"signals":[{"delta":2.67,"nbAtoms":3,"multiplicity":"s","atoms":[14,15,16],"diaIDs":["foAPb@NBuXDrdsKJolehtDCEMD@C}HHADj`","foAPb@EZDXDsdTTRRLRsNFm@PTtq@@RB@QJh"]}]},{"from":4.5328875,"to":4.6471124999999995,"integration":2,"signals":[{"delta":4.59,"nbAtoms":2,"multiplicity":"d","atoms":[21,22],"diaIDs":["foAPb@EZPXDrdwJ{K|DZuP@SSEBE@GzPPBIU@"],"js":[{"coupling":5.69,"multiplicity":"d"}]}]},{"from":5.3157749999999995,"to":5.444225,"integration":1,"signals":[{"delta":5.38,"nbAtoms":1,"multiplicity":"t","atoms":[23],"diaIDs":["foAPb@EZ`XDrdkJ{K|DZuP@SSD@C}HHADj`"],"js":[{"coupling":5.69,"multiplicity":"t"}]}]},{"from":7.4495375,"to":7.5704625,"integration":1,"signals":[{"delta":7.51,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":8.37,"multiplicity":"d"}]}]},{"from":7.909737499999999,"to":8.0302625,"integration":1,"signals":[{"delta":7.97,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":8.21,"multiplicity":"d"}]}]}],"meta":{"mw":190.2014,"mf":"C10H10N2O2","em":190.074228,"unsaturation":7}},{"smiles":"O1(N=C(N=C1C)C2(=CC=C(C=C2)CNC))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzyl]amine","N-Methyl-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)-benzyl]-amin"],"ocl":{"idCode":"foAq@@HDlCIDhcDedlDUjeh@Jh@@","coordinates":"!BOvfB]?E?Zsn@|W\\}M{rAow\\}}suA_w\\}u{qwOP"},"jcampURL":"./jcamp/168549.jdx","ranges":[{"from":2.41,"to":2.51,"integration":3,"signals":[{"delta":2.46,"nbAtoms":3,"multiplicity":"s","atoms":[25,26,27],"diaIDs":["f`qqB@DZMXDrdjrnrxiV]U@AMLP@Ot``DRj@"]}]},{"from":2.5900000000000003,"to":2.69,"integration":3,"signals":[{"delta":2.64,"nbAtoms":3,"multiplicity":"s","atoms":[15,16,17],"diaIDs":["f`qqB@NBmhDrdsKJokIZMA@qSTP@Ot``DRj@","f`qqB@AZMXDrdsJnv{NV]@PUMLP@Ot``DRj@"]}]},{"from":3.7600000000000002,"to":3.86,"integration":2,"signals":[{"delta":3.81,"nbAtoms":2,"multiplicity":"s","atoms":[22,23],"diaIDs":["f`qqB@DZMXDrdrvnrxiV]U@AMLTHT@_iA@HeT"]}]},{"from":7.369337499999999,"to":7.4906625,"integration":2,"signals":[{"delta":7.43,"nbAtoms":2,"multiplicity":"d","atoms":[20,21],"diaIDs":["f`qqB@BT]`DrdlnrnmFZMTu@AT`@Ot``DRj@"],"js":[{"coupling":8.53,"multiplicity":"d"}]}]},{"from":7.9495375,"to":8.0704625,"integration":2,"signals":[{"delta":8.01,"nbAtoms":2,"multiplicity":"d","atoms":[18,19],"diaIDs":["f`qqB@NBmhDrdsKJokIZMA@qSTP@Ot``DRj@","f`qqB@BT]`DrdlnrnmFZMTu@AT`@Ot``DRj@"],"js":[{"coupling":8.37,"multiplicity":"d"}]}]}],"meta":{"mw":203.24422,"mf":"C11H13N3O","em":203.105862,"unsaturation":7,"rn":"857283-77-3","mfcd":"MFCD07772819","mpLow":"51","mpHigh":"53"}},{"smiles":"N=2(C(N1(N=CC=C1))=CC=CC=2Br)","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-6-(1H-pyrazol-1-yl)pyridine","2-Brom-6-(1H-pyrazol-1-yl)-pyridin"],"ocl":{"idCode":"dco@`DXPqDfUnvnWX@beH@@","coordinates":"!Bb@JH__x@R@JH@ha}?hANos@rpIeTnp"},"jcampURL":"./jcamp/168555.jdx","meta":{"mw":224.06064,"mf":"C8H6N3Br","em":222.974508,"unsaturation":7,"rn":"123640-41-5","mfcd":"MFCD07368535","mpLow":"66","mpHigh":"68"}},{"smiles":"N=1(C=CC(=CC=1)C2(=CC=C(C=C2)CNC))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-(4-pyridin-4-ylbenzyl)amine","N-Methyl-N-(4-pyridin-4-ylbenzyl)-amin"],"ocl":{"idCode":"foAP@@@VRe]e]RTUh@H@J`@@","coordinates":"!Bm?s~o{]}M?w~_{_}m?q~os_}M?w~_s_}mpHw?P"},"jcampURL":"./jcamp/168561.jdx","ranges":[{"from":2.4200000000000004,"to":2.52,"integration":3,"signals":[{"delta":2.47,"nbAtoms":3,"multiplicity":"s","atoms":[26,27,28],"diaIDs":["f`qPB@D^ALiJlkljJSoUP@P@@@C}HHADj`"]}]},{"from":3.75,"to":3.8499999999999996,"integration":2,"signals":[{"delta":3.8,"nbAtoms":2,"multiplicity":"s","atoms":[23,24],"diaIDs":["f`qPB@D^ALiLmkljJSoUP@P@ABE@GzPPBIU@"]}]},{"from":7.369924999999999,"to":7.5479,"integration":4,"signals":[{"delta":7.43,"nbAtoms":2,"multiplicity":"d","atoms":[21,22],"diaIDs":["f`qPB@A^ALiLrkmjscoPDEP@@@C}HHADj`","f`qPB@KNALiLrrknrQgPP@PQ@@C}HHADj`"],"js":[{"coupling":8.06,"multiplicity":"d"}]},{"delta":7.49,"nbAtoms":2,"multiplicity":"d","atoms":[17,18],"diaIDs":["f`qPB@FNALiLrsojrVcPP@@U@@C}HHADj`","f`qPB@DNALiLj|kkQfcP@P@U@@C}HHADj`"],"js":[{"coupling":6.32,"multiplicity":"d"}]}]},{"from":7.55,"to":7.6499999999999995,"integration":2,"signals":[{"delta":7.6,"nbAtoms":2,"multiplicity":"m","atoms":[19,20],"diaIDs":["f`qPB@KNALiLrrknrQgPP@PQ@@C}HHADj`","f`qPB@A^ALiLrkmjscoPDEP@@@C}HHADj`"]}]},{"from":8.5723,"to":8.687700000000001,"integration":2,"signals":[{"delta":8.63,"nbAtoms":2,"multiplicity":"d","atoms":[15,16],"diaIDs":["f`qPB@DNALiLj|kkQfcP@P@U@@C}HHADj`","f`qPB@FNALiLrsojrVcPP@@U@@C}HHADj`"],"js":[{"coupling":6.16,"multiplicity":"d"}]}]}],"meta":{"mw":198.26816,"mf":"C13H14N2","em":198.115698,"unsaturation":8,"rn":"852180-64-4","mfcd":"MFCD07368536"}},{"smiles":"C1(=CC=C(C(=C1)C=O)C2(=CC=CS2))","solvent":"CDCl3","nucleus":"1H","names":["2-thien-2-ylbenzaldehyde"],"ocl":{"idCode":"dk\\H`C@HrQQJFIHjWZe@`X@@","coordinates":"!BS}JTQK^}ChB}bK]|`W~wo_x@]{tAos_|"},"jcampURL":"./jcamp/168567.jdx","meta":{"mw":188.24952,"mf":"C11H8OS","em":188.029585,"unsaturation":null}},{"smiles":"C1(=CC=C(C(=C1)N)C2(=CC=CS2))","solvent":"CDCl3","nucleus":"1H","names":["2-thien-2-ylaniline"],"ocl":{"idCode":"dcn@`A@HrQQJFKER{ThPD@@","coordinates":"!BS}JTQK^}ChB}bK]|`W?~@K^}]{tAop"},"jcampURL":"./jcamp/168573.jdx","meta":{"mw":175.25446,"mf":"C10H9NS","em":175.045569,"unsaturation":null}},{"smiles":"C1(=CC=C(C(=C1)CNC)C2(=CC=CS2))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-(2-thien-2-ylbenzyl)amine","N-Methyl-N-(2-thien-2-ylbenzyl)-amin"],"ocl":{"idCode":"dg~@`C@HrQQJFIHeR{ThDEP@@","coordinates":"!BS}JTQK^}ChB}bK]|`W~wo_x@]{tAos_|_`@"},"jcampURL":"./jcamp/168579.jdx","meta":{"mw":203.30822,"mf":"C12H13NS","em":203.076869,"unsaturation":null,"rn":"852180-66-6","mfcd":"MFCD07368538"}},{"smiles":"C2(=CC(C1(=CC=NC=C1))=CC(=C2)N)","solvent":"CDCl3","nucleus":"1H","names":["3-pyridin-4-ylaniline"],"ocl":{"idCode":"dk]@@@uJUvUbiS@B@H@@@","coordinates":"!Bog?wPm\\CuxMwPm^C]tH~_s]CMxMwpcz?"},"jcampURL":"./jcamp/168585.jdx","meta":{"mw":170.2144,"mf":"C11H10N2","em":170.084398,"unsaturation":8}},{"smiles":"C=1(C(=CC=NC=1)C2(=CC(=CC=C2)CNC))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-(3-pyridin-4-ylbenzyl)amine","N-Methyl-N-(3-pyridin-4-ylbenzyl)-amin"],"ocl":{"idCode":"foAP@@@VrQIYQIPheEZ@B@Bh@@@","coordinates":"!B`W|w_G^}}wtw?K]}uws~o{^}mwtA_{_|mwtw?@"},"jcampURL":"./jcamp/168591.jdx","meta":{"mw":198.26816,"mf":"C13H14N2","em":198.115698,"unsaturation":8,"rn":"852180-67-7","mfcd":"MFCD07368539"}},{"smiles":"C=2(C=C(C=1(OC=NC=1))C(=CC=2)Br)","solvent":"CDCl3","nucleus":"1H","names":["5-(2-bromophenyl)-1,3-oxazole","5-(2-Bromphenyl)-1,3-oxazol"],"ocl":{"idCode":"dcnH`MxLQIfV]ZUvBBRa@@","coordinates":"!Bog?poS^CRGr~_{y?shAPcS\\CpL[T~@"},"jcampURL":"./jcamp/168597.jdx","meta":{"mw":224.05664,"mf":"C9H6NOBr","em":222.963275,"unsaturation":7,"rn":"328270-70-8","mfcd":"MFCD05668985","bpLow":"100","bpHigh":102,"bpPressure":0.2}},{"smiles":"O1(C=NC=C1C=2(C(=CC=CC=2)N))","solvent":"CDCl3","nucleus":"1H","names":["2-(1,3-oxazol-5-yl)aniline","2-(1,3-Oxazol-5-yl)-anilin"],"ocl":{"idCode":"dcmH@JDLdTRabqTnuJDA@@@","coordinates":"!B[g~PBo^]HGetA}_\\H[}^@O]]}utaop"},"jcampURL":"./jcamp/168603.jdx","meta":{"mw":160.17552,"mf":"C9H8N2O","em":160.063663,"unsaturation":7,"rn":"774238-36-7","mfcd":"MFCD07772822","mpLow":"54","mpHigh":"56"}},{"smiles":"N1(CCN(CC1)C2(=CC(=CC=C2)C(=O)O))(C)","solvent":"DMSO","nucleus":"1H","names":["3-(4-methylpiperazin-1-yl)benzoic","acid","3-(4-methylpiperazin-1-yl)benzoic acid","3-(4-Methylpiperazin-1-yl)-benzoesäure"],"ocl":{"idCode":"f`qP`@AN@aInUnu~Rlyh@bjh`@@","coordinates":"!B`W}woT`CbHJA_t`Cb@NH``F?OhBH@t`BBHJH@pbB"},"jcampURL":"./jcamp/168609.jdx","meta":{"mw":220.27104,"mf":"C12H16N2O2","em":220.121178,"unsaturation":6,"rn":"215309-01-6","mfcd":"MFCD06742238","mpLow":"187","mpHigh":"190"}},{"smiles":"C=1(C=CC(=CC=1C#N)N2(CCN(CC2)C))","solvent":"CDCl3","nucleus":"1H","names":["3-(4-methylpiperazin-1-yl)benzonitrile"],"ocl":{"idCode":"foAp@@@\\ldlk]klDZw@DUUD@@","coordinates":"!BrOuH_T`B?g}H_Tb}R@K~_?y@JOth`dc|RKuH@`"},"jcampURL":"./jcamp/168615.jdx","meta":{"mw":201.2721,"mf":"C12H15N3","em":201.126597,"unsaturation":7}},{"smiles":"C=2(C=CC(N1(CCN(CC1)C))=C(C=2)N)","solvent":"CDCl3","nucleus":"1H","names":["2-(4-methylpiperazin-1-yl)aniline"],"ocl":{"idCode":"dg@@@G\\dbbRbQwZiuATDT@@","coordinates":"!BMww~`Da}MpK~_tbBR@I~`C]}M{uHo_z?R@H"},"jcampURL":"./jcamp/168621.jdx","meta":{"mw":191.27698,"mf":"C11H17N3","em":191.142247,"unsaturation":5}},{"smiles":"C=1(C(=CN=CN=1)C2(=CC=C(C=C2)C(=O)O))","solvent":"DMSO","nucleus":"1H","names":["4-pyrimidin-5-ylbenzoic","acid","4-pyrimidin-5-ylbenzoic acid","4-Pyrimidin-5-ylbenzoesäure"],"ocl":{"idCode":"foAP`@CV@aInUvUxJsf`@`@@@@","coordinates":"!B@XBw@dc|bGw~@H`BR@JA`Dc|?hAHoTc|bOrHoP"},"jcampURL":"./jcamp/168627.jdx","meta":{"mw":200.19652,"mf":"C11H8N2O2","em":200.058578,"unsaturation":9,"rn":"216959-91-0","mfcd":"MFCD05864811","mpLow":"316","mpHigh":"317"}},{"smiles":"C=1(C(=CN=CN=1)C2(=CC=C(C=C2)C=O))","solvent":"CDCl3","nucleus":"1H","names":["4-pyrimidin-5-ylbenzaldehyde"],"ocl":{"idCode":"dg}H@MLDee]eVx{X@H@@@@","coordinates":"!BJHLHplbCw`@HP`cBoh@Hpcy@JHLHPoABr@L"},"jcampURL":"./jcamp/168633.jdx","meta":{"mw":184.19752,"mf":"C11H8N2O","em":184.063663,"unsaturation":9}},{"smiles":"C=2(C(C1(=CC=C(C=C1)CO))=CN=CN=2)","solvent":"CDCl3","nucleus":"1H","names":["(4-pyrimidin-5-ylphenyl)methanol","(4-Pyrimidin-5-ylphenyl)-methanol"],"ocl":{"idCode":"dg}H@MLDee]eVx{h@H@@@@","coordinates":"!BbGvH@ox@bOvH?Dc|ROvH@da}?`BH@`c|_h@"},"jcampURL":"./jcamp/168639.jdx","meta":{"mw":186.2134,"mf":"C11H10N2O","em":186.079313,"unsaturation":8,"rn":"198084-13-8","mfcd":"MFCD06802874","mpLow":"127","mpHigh":"130"}},{"smiles":"C=1(C(=CN=CN=1)C2(=CC=C(C=C2)CNC))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-(4-pyrimidin-5-ylbenzyl)amine","N-Methyl-N-(4-pyrimidin-5-ylbenzyl)-amin"],"ocl":{"idCode":"foAp@@@XleJoJzdhkP@P@U@@@","coordinates":"!B|MwWp}y?wk|wPs^Cwk}wpm]CuxMwpm^C]tKW`p"},"jcampURL":"./jcamp/168645.jdx","meta":{"mw":199.25622,"mf":"C12H13N3","em":199.110947,"unsaturation":8,"rn":"859850-85-4","mfcd":"MFCD07772857","mpLow":"45","mpHigh":"46"}},{"smiles":"C=12(C=CC=CC2(=NN(C=1C(=O)O)C))","solvent":"DMSO","nucleus":"1H","names":["2-methyl-2H-indazole-3-carboxylic","acid","2-methyl-2H-indazole-3-carboxylic acid","2-Methyl-2H-indazol-3-carbonsäure"],"ocl":{"idCode":"dk]D@BXDrJZJJEIatvijiV@@","coordinates":"!BibB{uA@ZFENZxIcL_k|@_guH`dbBRGuH"},"jcampURL":"./jcamp/168651.jdx","meta":{"mw":176.17452,"mf":"C9H8N2O2","em":176.058578,"unsaturation":7,"rn":"34252-44-3","mfcd":"MFCD07368556","mpLow":"209","mpHigh":"219"}},{"smiles":"C1=2(C=CC=CC1=NN(C=2C(OCC)=O)C)","solvent":"CDCl3","nucleus":"1H","names":["ethyl","2-methyl-2H-indazole-3-carboxylate"],"ocl":{"idCode":"foAP`@JB@cHheDhiTaJlyjfjiV@@","coordinates":"!BybA{mAAj[qWhD}i`^{QXSKz?@KxCrDJHPh`Cr@"},"jcampURL":"./jcamp/168657.jdx","ranges":[{"from":1.362225,"to":1.4977749999999999,"integration":3,"signals":[{"delta":1.43,"nbAtoms":3,"multiplicity":"t","atoms":[17,18,19],"diaIDs":["f`qPb@B\\MXDsdTTRTrLrYK`jVijZf@A~dD@bUP","f`qPb@NRMXDsdTTRbfTZXkdjVjZZf@A~dD@bUP","f`qPb@DXUhDsdRbTRTRqhpujiZfVj@A~dD@bUP"],"js":[{"coupling":7.11,"multiplicity":"t"}]}]},{"from":4.3433375,"to":4.4966625,"integration":5,"signals":[{"delta":4.42,"nbAtoms":2,"multiplicity":"q","atoms":[15,16],"diaIDs":["f`qPb@AJMXDsdTRTtRTjipRiiZfZj@A~dD@bUP","f`qPb@FBMXDrdrmj}mNBeMKSSUP@Ot``DRj@"],"js":[{"coupling":7.11,"multiplicity":"q"}]},{"delta":4.44,"nbAtoms":3,"multiplicity":"s","atoms":[20,21,22],"diaIDs":["f`qPb@DXUhDsdRbTRTRqhpujiZfVj@A~dD@bUP","f`qPb@NRQPDsdTVfbbaReiwjiijiVaB`C}HHADj`"]}]},{"from":7.6269625,"to":7.7530375000000005,"integration":1,"signals":[{"delta":7.69,"nbAtoms":1,"multiplicity":"dt","atoms":[],"diaIDs":[],"js":[{"coupling":8.21,"multiplicity":"d"},{"coupling":1.11,"multiplicity":"t"}]}]},{"from":7.890000000000001,"to":7.99,"integration":1,"signals":[{"delta":7.94,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]}],"meta":{"mw":204.22828,"mf":"C11H12N2O2","em":204.089878,"unsaturation":7}},{"smiles":"C1(CCCN(C1)CC2(=CC=CC(=C2)CO))","solvent":"CDCl3","nucleus":"1H","names":["[3-(piperidinomethyl)phenyl]methanol","[3-(Piperidinomethyl)-phenyl]-methanol"],"ocl":{"idCode":"foAa@@I@rIQIPjIIgKNh@Jjh`@@","coordinates":"!BRHIH_TbB?g?H_Tb}?k}H`da}R@K~Ora}RKw~Op"},"jcampURL":"./jcamp/168663.jdx","meta":{"mw":205.29986,"mf":"C13H19NO","em":205.146664,"unsaturation":5,"rn":"73278-91-8","mfcd":"MFCD07772858","mpLow":"67","mpHigh":"69"}},{"smiles":"C1(CN(CCC1)CC2(=CC=CC(=C2)C(OC)=O))","solvent":"CDCl3","nucleus":"1H","names":["methyl","3-(piperidin-1-ylmethyl)benzoate","methyl 3-(piperidin-1-ylmethyl)benzoate","3-(Piperidin-1-ylmethyl)-benzoesäuremethylester"],"ocl":{"idCode":"fhi``@M@QdTRfRaTRPi^Bu@AUUD@@","coordinates":"!B?c?WoTa}uxIHPoy?rGuHo_z?RHIH_T`B?c|h_Tb}?c|"},"jcampURL":"./jcamp/168669.jdx","meta":{"mw":233.30986,"mf":"C14H19NO2","em":233.141579,"unsaturation":6,"rn":"73278-90-7","mfcd":"MFCD07772859"}},{"smiles":"Cl.C2(CCCN(CC1(=CC=CC(=C1)C(O)=O))C2)","solvent":"DMSO","nucleus":"1H","names":["3-(piperidinomethyl)benzoic","acid","hydrochloride","0.5","hydrate","3-(piperidinomethyl)benzoic acid hydrochloride 0.5 hydrate","3-(Piperidin-1-ylmethyl)-benzoesäure Hydrochlorid Hemihydrat"],"ocl":{"idCode":"fhq`b@MPpBHpISQIPjIHToAZ@BjjH@@","coordinates":"!B}hK~Os]}rGuH`oy?bGuH__z?R@JH?Pc|?c?H?Pa}?c|"},"jcampURL":"./jcamp/168675.jdx","meta":{"mw":255.74392,"mf":"C13H18NO2Cl","em":255.102606,"unsaturation":5,"rn":"863991-96-2","mfcd":"MFCD07772860","mpLow":"234","mpHigh":"236"}},{"smiles":"C=1(C=C(C=C(C#N)C=1)CN2(CCN(CC2)C))","solvent":"CDCl3","nucleus":"1H","names":["3-[(4-methylpiperazin-1-yl)methyl]benzonitrile","3-[(4-Methylpiperazin-1-yl)-methyl]-benzonitril"],"ocl":{"idCode":"f`qp@@@R]dRbRaTRVYrsn@Bjjb@@","coordinates":"!BbGvHoXc|?g|H?Xa}?g|H?Hc}bOs~opa}BGw~_xc}"},"jcampURL":"./jcamp/168681.jdx","meta":{"mw":215.29898,"mf":"C13H17N3","em":215.142247,"unsaturation":7,"rn":"859850-90-1","mfcd":"MFCD07772861"}},{"smiles":"C=1(C=C(C=CC=1C(=O)O)CN2(CCCCC2))","solvent":"DMSO","nucleus":"1H","names":["4-(piperidinomethyl)benzoic","acid","4-(piperidinomethyl)benzoic acid","4-(Piperidinomethyl)-benzoesäure"],"ocl":{"idCode":"f`q``@E@PdwJzroAN|t@EUTP@@","coordinates":"!B?h@w@d`BRGw~`HbBr@HA@OC|r@M~ot`BrGvH?PaB"},"jcampURL":"./jcamp/168687.jdx","meta":{"mw":219.28298,"mf":"C13H17NO2","em":219.125929,"unsaturation":6,"rn":"159691-33-5","mfcd":"MFCD05240080","mpLow":"286","mpHigh":"293"}},{"smiles":"C=1(C=C(C=CC=1C=O)CN2(CCCCC2))","solvent":"CDCl3","nucleus":"1H","names":["4-(piperidin-1-ylmethyl)benzaldehyde","4-(Piperidin-1-ylmethyl)-benzaldehyd"],"ocl":{"idCode":"foAa@@I@RVUueV\\ly`@jjb@@","coordinates":"!BRGwH@da}?hBH`l`B?`@H@lc}_k}H@ba}bOtH``"},"jcampURL":"./jcamp/168693.jdx","meta":{"mw":203.28398,"mf":"C13H17NO","em":203.131014,"unsaturation":6,"rn":"471929-86-9","mfcd":"MFCD07772862"}},{"smiles":"C=1(C=C(C=CC=1CO)CN2(CCCCC2))","solvent":"CDCl3","nucleus":"1H","names":["[4-(piperidin-1-ylmethyl)phenyl]methanol","[4-(Piperidin-1-ylmethyl)-phenyl]-methanol"],"ocl":{"idCode":"foAa@@I@RVUueV\\lz`@jjb@@","coordinates":"!BROuH@da}?hBH@d`B?`AH@da}?k}H?Da}bGuH@`"},"jcampURL":"./jcamp/168699.jdx","meta":{"mw":205.29986,"mf":"C13H19NO","em":205.146664,"unsaturation":5,"rn":"91271-62-4","mfcd":"MFCD07772863"}},{"smiles":"C=1(C=C(C=CC=1C(=O)OC)CN2(CCCCC2))","solvent":"CDCl3","nucleus":"1H","names":["methyl","4-(piperidin-1-ylmethyl)benzoate","methyl 4-(piperidin-1-ylmethyl)benzoate","4-(Piperidin-1-ylmethyl)-benzoesäuremethylester"],"ocl":{"idCode":"fhi``@M@PdrvnljJW`mP@UUQ@@@","coordinates":"!B?h@w@l`BMwuH__z@bHKH@ox@B@KH?Wz?R@Hh_Xc}BHH"},"jcampURL":"./jcamp/168705.jdx","meta":{"mw":233.30986,"mf":"C14H19NO2","em":233.141579,"unsaturation":6,"rn":"68453-37-2","mfcd":"MFCD01825998"}},{"smiles":"C1(=C(CNC)C=CC(=C1)CN2(CCCCC2)).Cl.Cl","solvent":"DMSO","nucleus":"1H","names":["N-methyl-N-[4-(piperidin-1-ylmethyl)benzyl]amine","dihydrochloride","N-methyl-N-[4-(piperidin-1-ylmethyl)benzyl]amine dihydrochloride","N-Methyl-N-[4-(piperidin-1-ylmethyl)-benzyl]-amin Dihydrochlorid"],"ocl":{"idCode":"fdqPA@DAADPbDCiU{WWdkNjj`@j`@@","coordinates":"!BZW{zJoz?ROpw?Da}ROwW?T`B]pK~_}]}]ww~_s]}MpHw_P"},"jcampURL":"./jcamp/168711.jdx","meta":{"mw":291.26456,"mf":"C14H24N2Cl2","em":290.131652,"unsaturation":3,"rn":"859833-23-1","mfcd":"MFCD07772864","mpLow":"239","mpHigh":"240"}},{"smiles":"C=1(C=C(C=CC=1CO)CN2(CCN(CC2)C))","solvent":"CDCl3","nucleus":"1H","names":["{4-[(4-methylpiperazin-1-yl)methyl]phenyl}methanol","{4-[(4-Methylpiperazin-1-yl)-methyl]-phenyl}-methanol"],"ocl":{"idCode":"f`qQ@@IN@dlkkJ{NV]P@UUTP@@","coordinates":"!BR@Op@gz@bOvH@hbBbOtH@d`Cb@K~oxc}bOw~_tc}"},"jcampURL":"./jcamp/168717.jdx","meta":{"mw":220.3148,"mf":"C13H20N2O","em":220.157563,"unsaturation":5,"rn":"622381-65-1","mfcd":"MFCD07772866","mpLow":"96","mpHigh":"98"}},{"smiles":"C=1(C=C(C=CC=1C(=O)OC)CN2(CCN(CC2)C))","solvent":"CDCl3","nucleus":"1H","names":["methyl","4-[(4-methylpiperazin-1-yl)methyl]benzoate","methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate","4-[(4-Methylpiperazin-1-yl)-methyl]-benzoesäuremethylester"],"ocl":{"idCode":"fdyP`@MA@aIem]YWEKpVh@JjjH@@","coordinates":"!B?h@w@l`BMwuH__z@bHKH@ox@B@KH?Wz?R@Hh_Xc}BHKH?P"},"jcampURL":"./jcamp/168723.jdx","meta":{"mw":248.3248,"mf":"C14H20N2O2","em":248.152478,"unsaturation":6,"rn":"314268-40-1","mfcd":"MFCD01467150"}},{"smiles":"C=2(C=C(CN1(C=NC=N1))C=CC=2C(=O)O)","solvent":"DMSO","nucleus":"1H","names":["4-(1H-1,2,4-triazol-1-ylmethyl)benzoic","acid","4-(1H-1,2,4-triazol-1-ylmethyl)benzoic acid","4-(1H-1,2,4-Triazol-1-ylmethyl)-benzoesäure"],"ocl":{"idCode":"foAp`@EZ\\ABS\\kkKpUgM@AUJP@@","coordinates":"!B?`CW@`c|rGw~PHc|r@K~pGCBJLLHpa[_iNl`bP"},"jcampURL":"./jcamp/168729.jdx","meta":{"mw":203.20046,"mf":"C10H9N3O2","em":203.069477,"unsaturation":8,"rn":"160388-54-5","mfcd":"MFCD07187900","mpLow":"227","mpHigh":"229"}},{"smiles":"C2(=C(C=CC(CN1(C=NC=N1))=C2)C=O)","solvent":"CDCl3","nucleus":"1H","names":["4-(1H-1,2,4-triazol-1-ylmethyl)benzaldehyde","4-(1H-1,2,4-Triazol-1-ylmethyl)-benzaldehyd"],"ocl":{"idCode":"dgH@IVpRVUue[cm`@jeH@@","coordinates":"!BbOup_Hc}?`@H_Dc|?h@pPl`c\\DJVOrP[PHd"},"jcampURL":"./jcamp/168735.jdx","meta":{"mw":187.20146,"mf":"C10H9N3O","em":187.074562,"unsaturation":8,"rn":"859850-94-5","mfcd":"MFCD07772868","mpLow":"73","mpHigh":"75"}},{"smiles":"C2(=C(C=CC(CN1(C=NC=N1))=C2)CO)","solvent":"CDCl3","nucleus":"1H","names":["[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methanol","[4-(1H-1,2,4-Triazol-1-ylmethyl)-phenyl]-methanol"],"ocl":{"idCode":"dgH@IVpRVUue[cn`@jeH@@","coordinates":"!BbOup_Hc}?`@H_Dc|?h@pPl`c\\DJVOrP[PHd"},"jcampURL":"./jcamp/168741.jdx","meta":{"mw":189.21734,"mf":"C10H11N3O","em":189.090212,"unsaturation":7,"rn":"160388-56-7","mfcd":"MFCD07772869","mpLow":"68","mpHigh":"70","bpLow":"97","bpPressure":0.4}},{"smiles":"C=2(C=C(C1(=NC(=CS1)C=O))C=CC=2(C(F)(F)F))","solvent":"CDCl3","nucleus":"1H","names":["2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde"],"ocl":{"idCode":"fhia@`LZ@DNdOR@YCIEEhddbiLTTZfP`Rj`@@","coordinates":"!BzDqgsAV`PDUjXBPd~c?SJB@Ep@U?TWh?pLVFOtQdC{t"},"jcampURL":"./jcamp/168747.jdx","meta":{"mw":257.23464,"mf":"C11H6NOF3S","em":257.012218,"unsaturation":null}},{"smiles":"C=1(C=C(C=CC=1(C(F)(F)F))C2(=NC(=CS2)N=C=O))","solvent":"CDCl3","nucleus":"1H","names":["4-isocyanato-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole"],"ocl":{"idCode":"fdyQ@`LBl@H}HAdHrBTsrj{ubbcTrDBMU@@@","coordinates":"!BJDpWcAU@@DVjHDSD^g?SrDAE`HV?vgj?~XB@IX@eiW}Z@@"},"jcampURL":"./jcamp/168753.jdx","meta":{"mw":270.2337,"mf":"C11H5N2OF3S","em":270.007467,"unsaturation":null}},{"smiles":"C=1(C=C(C=CC=1(C(F)(F)F))C2(=NC(=CS2)CO))","solvent":"CDCl3","nucleus":"1H","names":["{2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}methanol","{2-[4-(Trifluormethyl)-phenyl]-1,3-thiazol-4-yl}-methanol"],"ocl":{"idCode":"fhia@`LZ@DNdOR@YCIEEhddbiLTTZfP`bj`@@","coordinates":"!BFLqgsNU`PHUjxBRd~m}SjJBEp@U?TWk_pLT`q\\W_vl@"},"jcampURL":"./jcamp/168759.jdx","meta":{"mw":259.25052,"mf":"C11H8NOF3S","em":259.027868,"unsaturation":null,"rn":"857284-25-4","mfcd":"MFCD07772872","mpLow":"107"}},{"smiles":"C=2(C=C(C=1(SC=C(N=1)CNC))C=CC=2C(F)(F)F)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-({2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}methyl)amine","N-Methyl-N-({2-[4-(trifluormethyl)-phenyl]-1,3-thiazol-4-yl}-methyl)-amin"],"ocl":{"idCode":"fdyP@`LZ@D^d@rDYAJYyU]zqQQjYBBJj`@@","coordinates":"!BFJqgKFV`XFWjhJX?~IQSFFCeXAU?L_aTT~a`EVX?~ERcep"},"jcampURL":"./jcamp/168765.jdx","meta":{"mw":272.29334,"mf":"C12H11N2F3S","em":272.059502,"unsaturation":null,"rn":"857284-26-5","mfcd":"MFCD07772873"}},{"smiles":"C1(=NC(=NO1)C=2(C(=CC=CC=2)Br))(C)","solvent":"CDCl3","nucleus":"1H","names":["3-(2-bromophenyl)-5-methyl-1,2,4-oxadiazole","3-(2-Bromphenyl)-5-methyl-1,2,4-oxadiazol"],"ocl":{"idCode":"dk]H`NEPqLbbbTVQZUvBAbX`@","coordinates":"!Bog~Ho]_}rGq~o{z?]dAp[]_}pIXTiD@I"},"jcampURL":"./jcamp/168771.jdx","meta":{"mw":239.07158,"mf":"C9H7N2OBr","em":237.974174,"unsaturation":7,"rn":"859851-04-0","mfcd":"MFCD07772874"}},{"smiles":"S1(C=CC(=C1)C=2(C=C(C=CC=2)CO))","solvent":"CDCl3","nucleus":"1H","names":["(3-thien-3-ylphenyl)methanol","(3-Thien-3-ylphenyl)-methanol"],"ocl":{"idCode":"dk\\H`C@HrQIZIJGBeZV@Bh@@","coordinates":"!BOrfbmxe_Fynw@{\\B_g~w?S\\C_c}w`c_}"},"jcampURL":"./jcamp/168777.jdx","meta":{"mw":190.2654,"mf":"C11H10OS","em":190.045235,"unsaturation":null,"rn":"89929-82-8","mfcd":"MFCD06203083","mpLow":"88","mpHigh":"90"}},{"smiles":"C(=C(SC)SC)(C#N)C#N","solvent":"CDCl3","nucleus":"1H","names":["2-[di(methylthio)methylidene]malononitrile","2-[Di(methylthio)-methylidene]-malononitril"],"ocl":{"idCode":"dee@PAd@c@aJ[[Zfkp@","coordinates":"!BmwwH__x?UpJH_S]}?h@w__x@"},"jcampURL":"./jcamp/168783.jdx","ranges":[{"from":2.71,"to":2.8099999999999996,"integration":6,"signals":[{"delta":2.76,"nbAtoms":6,"multiplicity":"s","atoms":[10,11,12,13,14,15],"diaIDs":["dmU@pITIe@``aIVVvjZo@GzP`HeT"]}]}],"meta":{"mw":170.25964,"mf":"C6H6N2S2","em":169.997238,"unsaturation":null,"rn":"5147-80-8","mfcd":"MFCD00052730","mpLow":"81","mpHigh":"82"}},{"smiles":"S1(CCN(CC1)CC2(=CC=CC=C2))(=O)(=O)","solvent":"CDCl3","nucleus":"1H","names":["4-Benzylthiomorpholine","1,1-dioxide","4-Benzylthiomorpholine 1,1-dioxide","4-Benzylthiomorpholin-1,1-dioxid"],"ocl":{"idCode":"foA`b@NPP@HrRPiYJIIgKNVjj@B@@@","coordinates":"!BMtIDeD`}M?u~_?x?M?u~ot`}?c}H?Lc}bGtH_@"},"jcampURL":"./jcamp/168789.jdx","meta":{"mw":225.3111,"mf":"C11H15NO2S","em":225.082349,"unsaturation":null,"rn":"26475-66-1","mfcd":"MFCD00084894","mpLow":"82","mpHigh":"88"}},{"smiles":"C1(=CC(=CS1)C(O)=O)([N+]([O-])=O)","solvent":"DMSO","nucleus":"1H","names":["5-nitrothiophene-3-carboxylic","acid","5-nitrothiophene-3-carboxylic acid","5-Nitrothiophen-3-carbonsäure"],"ocl":{"idCode":"dmvBaL[iT@cI{ldTRfLJjeZZ@@","coordinates":"!BfDpW[JBeEVBZHL[_QAPsfKJP_?D"},"jcampURL":"./jcamp/168795.jdx","meta":{"mw":173.14782,"mf":"C5H3NO4S","em":172.978279,"unsaturation":null,"rn":"40357-96-8","mfcd":"MFCD00052582","mpLow":"147","mpHigh":"153"}},{"smiles":"N1(C)(C(=C(C(OCC)=O)C=N1)N)","solvent":"CDCl3","nucleus":"1H","names":["ethyl","5-amino-1-methyl-1H-pyrazole-4-carboxylate","ethyl 5-amino-1-methyl-1H-pyrazole-4-carboxylate","5-Amino-1-methyl-1H-pyrazol-4-carbonsäureethylester"],"ocl":{"idCode":"dcOD@AePQIeegEVijf`@","coordinates":"!Bs\\~?LRqgTqceGpC~osDXdq}eza?~_p"},"jcampURL":"./jcamp/168801.jdx","ranges":[{"from":1.2522250000000001,"to":1.387775,"integration":3,"signals":[{"delta":1.32,"nbAtoms":3,"multiplicity":"t","atoms":[15,16,17],"diaIDs":["dkoD`DqiTIgHeDhULjzjYfj@GzP`HeT","dkoD`HriTIgHeEECBjFijfi@GzP`HeT"],"js":[{"coupling":7.11,"multiplicity":"t"}]}]},{"from":3.5500000000000003,"to":3.65,"integration":3,"signals":[{"delta":3.6,"nbAtoms":3,"multiplicity":"s","atoms":[20,21,22],"diaIDs":["dkoD`IW\\hIeIUnYYvjYjZ@GzP`HeT"]}]},{"from":4.1733375,"to":4.3266625,"integration":2,"signals":[{"delta":4.25,"nbAtoms":2,"multiplicity":"q","atoms":[12,13],"diaIDs":["dkoD`DHYTIgHheDeJbjZZfj@GzP`HeT","dkoD`DqiTIgHeDhULjzjYfj@GzP`HeT"],"js":[{"coupling":7.11,"multiplicity":"q"}]}]},{"from":4.96,"to":5.06,"integration":2,"signals":[{"delta":5.01,"nbAtoms":2,"multiplicity":"s","atoms":[18,19],"diaIDs":["dkoD`IWThIeIgnYYvjYjZbJ@_iB@bUP"]}]},{"from":7.54,"to":7.64,"integration":1,"signals":[{"delta":7.59,"nbAtoms":1,"multiplicity":"s","atoms":[14],"diaIDs":["dkoD`DqiTIgHeDhULjzjYfj@GzP`HeT"]}]}],"meta":{"mw":169.18334,"mf":"C7H11N3O2","em":169.085127,"unsaturation":4,"rn":"31037-02-2","mfcd":"MFCD00051652","mpLow":"101","mpHigh":"102"}},{"smiles":"S1(C(=C(N=C=S)C=C1)C(=O)OC)","solvent":"CDCl3","nucleus":"1H","names":["methyl","3-isothiocyanatothiophene-2-carboxylate","methyl 3-isothiocyanatothiophene-2-carboxylate","3-Isothiocyanatothiophen-2-carbonsäuremethylester"],"ocl":{"idCode":"dcNDPDePBFBLbRbbtKBluKT@@","coordinates":"!BKF^@SbqgyQ|@?abSGvWjGyg_^uP_YP"},"jcampURL":"./jcamp/168807.jdx","meta":{"mw":199.2537,"mf":"C7H5NO2S2","em":198.976169,"unsaturation":null,"rn":"81321-10-0","mfcd":"MFCD00052589","mpLow":"57","mpHigh":"59"}},{"smiles":"N1(N=C(C=C1)N)(C)","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-1H-pyrazol-3-amine","1-Methyl-1H-pyrazol-3-amin","3-Amino-1-methyl-1H-pyrazole","3-Amino-1-methyl-1H-pyrazol"],"ocl":{"idCode":"gO|@AJeLv\\uR@@","coordinates":"!BFIOjXAbl?g}SF@C~"},"jcampURL":"./jcamp/168813.jdx","meta":{"mw":97.12058,"mf":"C4H7N3","em":97.063997,"unsaturation":3,"rn":"1904-31-0","mfcd":"MFCD00466340","bpLow":"93","bpHigh":94,"bpPressure":0.5}},{"smiles":"N1(=CN=C(C2(=C1C=CS2))Cl)","solvent":"CDCl3","nucleus":"1H","names":["4-chlorothieno[3,2-d]pyrimidine","4-Chlorthieno[3,2-d]pyrimidin"],"ocl":{"idCode":"deu@PDxHb`aIeeVxY`HJD@@","coordinates":"!B?k|w_Xc}?g?`f`F?bGvli~Ae"},"jcampURL":"./jcamp/168819.jdx","meta":{"mw":170.62282,"mf":"C6H3N2ClS","em":169.970545,"unsaturation":null,"rn":"16269-66-2","mfcd":"MFCD00122144","mpLow":"125","mpHigh":"126"}},{"smiles":"C(=O)(N)CS","solvent":"CDCl3","nucleus":"1H","names":["2-mercaptoacetamide","(in","Methanolic","Ammonia","Solution","10g/100ml","approx.)","2-mercaptoacetamide (in Methanolic Ammonia Solution 10g/100ml approx.)","2-Mercaptoacetamid (in Methanol-Ammoniak-Lösung ca. 10g/100ml)"],"ocl":{"idCode":"gJYHC`DIKTp@","coordinates":"!Br@HH__y?b@H"},"jcampURL":"./jcamp/168825.jdx","meta":{"mw":91.1337,"mf":"C2H5NOS","em":91.009184,"unsaturation":null,"rn":"758-08-7","mfcd":"MFCD00068159","bpLow":"12"}},{"smiles":"S1(C=C(C(Cl)=C1(C(=O)OC))C)","solvent":"CDCl3","nucleus":"1H","names":["methyl","3-chloro-4-methylthiophene-2-carboxylate","methyl 3-chloro-4-methylthiophene-2-carboxylate","3-Chlor-4-methylthiophen-2-carbonsäuremethylester"],"ocl":{"idCode":"dmtDPAdH``cHhhiiRZZfZ`@","coordinates":"!BKF_eGpC~FIL_Y^h_KAbYwwmTGvT"},"jcampURL":"./jcamp/168831.jdx","meta":{"mw":190.64958,"mf":"C7H7O2ClS","em":189.985527,"unsaturation":null,"rn":"175137-11-8","mfcd":"MFCD00052072","mpLow":"76","mpHigh":"78"}},{"smiles":"C=1(C(C(F)(F)F)=NC(=NC=1)Cl)(C(=O)OC)","solvent":"CDCl3","nucleus":"1H","names":["methyl","2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate","methyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate","2-Chlor-4-(trifluormethyl)-pyrimidin-5-carbonsäuremethylester"],"ocl":{"idCode":"do}DHDp{BHfPVPvPrJIJYRJNf`@jih@@","coordinates":"!BuxJWo_{@uxJW`o{@usvW@`]mJW?obo{@u{vW``"},"jcampURL":"./jcamp/168837.jdx","meta":{"mw":240.56776,"mf":"C7H4N2O2ClF3","em":239.991339,"unsaturation":5,"rn":"175137-27-6","mfcd":"MFCD00068146","bpLow":"56\r\n110","bpPressure":0.2}},{"smiles":"Cl.S1(C=C(C(=C1)N)C(=O)OC)","solvent":"DMSO","nucleus":"1H","names":["methyl","4-aminothiophene-3-carboxylate","hydrochloride","methyl 4-aminothiophene-3-carboxylate hydrochloride","4-Aminothiophen-3-carbonsäuremethylester Hydrochlorid"],"ocl":{"idCode":"dmVDPFFPbHBDFU^rjeij@@","coordinates":"!BImGgKN`lzjCehELXKAcMT@@qKA`"},"jcampURL":"./jcamp/168843.jdx","meta":{"mw":193.65352,"mf":"C6H8NO2ClS","em":192.996426,"unsaturation":null,"rn":"39978-14-8","mfcd":"MFCD00068149","mpLow":"183.5","mpHigh":"184.6"}},{"smiles":"S1(C=C(C(=C1)N)C(=O)OC)","solvent":"CDCl3","nucleus":"1H","names":["methyl","4-aminothiophene-3-carboxylate"],"ocl":{"idCode":"deVD`JxPBDiU{pjVfh@@","coordinates":"!ByrshKNj`yZASFBpXsU@@LRpX"},"jcampURL":"./jcamp/168849.jdx","meta":{"mw":157.19258,"mf":"C6H7NO2S","em":157.019749,"unsaturation":null}},{"smiles":"N1(C(Cl)=C(C=N1)C(Cl)=O)(C)","solvent":"CDCl3","nucleus":"1H","names":["5-chloro-1-methyl-1H-pyrazole-4-carbonyl","chloride","5-chloro-1-methyl-1H-pyrazole-4-carbonyl chloride","5-Chlor-1-methyl-1H-pyrazol-4-carbonylchlorid"],"ocl":{"idCode":"deUHPDJPbAbLbbbaa]SUR`@","coordinates":"!BXAhXd~i`FJs~_uLX@Oz?L]KP"},"jcampURL":"./jcamp/168855.jdx","meta":{"mw":179.00576,"mf":"C5H4N2OCl2","em":177.970067,"unsaturation":4,"rn":"110763-09-2","mfcd":"MFCD02179947","mpLow":"50","mpHigh":"52"}},{"smiles":"N1(C(=CC(C)=N1)N)","solvent":"CDCl3","nucleus":"1H","names":["3-methyl-1H-pyrazol-5-amine"],"ocl":{"idCode":"gO|@AFeKNLuR@@","coordinates":"!BYyOeXF^l_?xlFA}e"},"jcampURL":"./jcamp/168861.jdx","meta":{"mw":97.12058,"mf":"C4H7N3","em":97.063997,"unsaturation":3}},{"smiles":"C1(=CC=C(C=C1)Br)(C2(=CSC(=N2)C))","solvent":"CDCl3","nucleus":"1H","names":["4-(4-bromophenyl)-2-methyl-1,3-thiazole","4-(4-Bromphenyl)-2-methyl-1,3-thiazol"],"ocl":{"idCode":"dk^@PACDtHRYWYVfWX@JVb@@","coordinates":"!BR@JH__x@R@IH@ox@R@HpSTz@uHP`id@q"},"jcampURL":"./jcamp/168868.jdx","meta":{"mw":254.15052,"mf":"C10H8NBrS","em":252.95608,"unsaturation":null,"rn":"66047-74-3","mfcd":"MFCD00098207","mpLow":"130","mpHigh":"135"}},{"smiles":"C=1(C=C(Cl)C=CC=1)(NC(CCl)=O)","solvent":"CDCl3","nucleus":"1H","names":["2-chloro-N-(3-chlorophenyl)acetamide"],"ocl":{"idCode":"dcNHPFdHcXaIe[{kh@bZ@@","coordinates":"!BupHwoWx@upHw@c^}?h@Ao|a}M{tAop"},"jcampURL":"./jcamp/168874.jdx","meta":{"mw":204.05558,"mf":"C8H7NOCl2","em":202.990468,"unsaturation":5}},{"smiles":"N12(C(=CC(=NC1=C(C#N)C=N2)C(F)(F)F)C(F)(F)F)","solvent":"CDCl3","nucleus":"1H","names":["5,7-di(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile"],"ocl":{"idCode":"fleHA`JRLdD`bPqH^d@rDYCHiCDeDeEIaRLzjZYjjnP@@","coordinates":"!BX}gNtzHE@ui}i_yl?Yi}Voyl_ZW~kG?~?aO}fox|WWKB|ozS"},"jcampURL":"./jcamp/168880.jdx","meta":{"mw":280.13088,"mf":"C9H2N4F6","em":280.018364,"unsaturation":8}},{"smiles":"C12(=NSN=C1C=CC=C2N)","solvent":"CDCl3","nucleus":"1H","names":["2,1,3-benzothiadiazol-4-amine"],"ocl":{"idCode":"dew@`HS`BDiUYpafejV`@","coordinates":"!B?fs|IPC~@ek|Vope?fpBIPIZ"},"jcampURL":"./jcamp/168886.jdx","meta":{"mw":151.1927,"mf":"C6H5N3S","em":151.020417,"unsaturation":null}},{"smiles":"S2(C(=CC=C2(C#CC1(=CC=CC=C1)))C=O)","solvent":"CDCl3","nucleus":"1H","names":["5-(2-phenyleth-1-ynyl)thiophene-2-carbaldehyde","5-(2-Phenyleth-1-inyl)-thiophen-2-carboxaldehyd"],"ocl":{"idCode":"foAAB@A@BLdTTQVbRIRsjem`@`@@","coordinates":"!BjDrWSL@UETAjPM|U@@TGE@@EqHRzOx@E`HTzop"},"jcampURL":"./jcamp/168892.jdx","meta":{"mw":212.27152,"mf":"C13H8OS","em":212.029585,"unsaturation":null,"rn":"17257-10-2","mfcd":"MFCD00126374","mpLow":"91"}},{"smiles":"O2(C(=CC=C2(C#CC1(=CC=CC=C1)))C(O)=O)","solvent":"DMSO","nucleus":"1H","names":["5-(2-phenyleth-1-ynyl)-2-furoic","acid","5-(2-phenyleth-1-ynyl)-2-furoic acid","5-(2-Phenyleth-1-inyl)-2-furancarbonsäure"],"ocl":{"idCode":"f`qA`@@HHdwJzrkNN|uMW@@`@@","coordinates":"!BilA{UF@ZFIOjXAbl@Oy`YRCyHOedIGj_HOf`A[i_"},"jcampURL":"./jcamp/168898.jdx","meta":{"mw":212.20352,"mf":"C13H8O3","em":212.047345,"unsaturation":10,"rn":"130423-83-5","mfcd":"MFCD00541949","mpLow":"212","mpHigh":"213"}},{"smiles":"N1(CC(C1)O)(C(C2(=CC=CC=C2))C=3(C=CC=CC=3))","solvent":"CDCl3","nucleus":"1H","names":["1-benzhydrylazetan-3-ol","1-Benzhydrylazetan-3-ol"],"ocl":{"idCode":"fdea@@B@RYvYeU|DlGtZjh@@@`@@","coordinates":"!BH[|{jyP{eCla_?^]jLMWWJF?lBHao?^]}uthpzcCHW~aop"},"jcampURL":"./jcamp/168904.jdx","ranges":[{"from":2.2600000000000002,"to":2.36,"integration":1,"signals":[{"delta":2.31,"nbAtoms":1,"multiplicity":"s","atoms":[18],"diaIDs":["fluaB@DAALiMLsNjnsUh~SUT@PAA@@C}HHADj`"]}]},{"from":2.85,"to":2.9499999999999997,"integration":1,"signals":[{"delta":2.9,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":3.49,"to":3.59,"integration":1,"signals":[{"delta":3.54,"nbAtoms":1,"multiplicity":"m","atoms":[],"diaIDs":[]}]},{"from":4.3,"to":4.3999999999999995,"integration":1,"signals":[{"delta":4.35,"nbAtoms":1,"multiplicity":"s","atoms":[24],"diaIDs":["fluaB@AQALyEDeCEEEdeQfgAS@AUPPPQCa@GzPPBIU@"]}]},{"from":4.405774999999999,"to":4.534225,"integration":1,"signals":[{"delta":4.47,"nbAtoms":1,"multiplicity":"t","atoms":[19],"diaIDs":["fluaB@AQALyEEDeCEEddsfgAS@PUPPPQBa@GzPPBIU@"],"js":[{"coupling":5.69,"multiplicity":"t"}]}]}],"meta":{"mw":239.31698,"mf":"C16H17NO","em":239.131014,"unsaturation":9,"rn":"18621-17-5","mfcd":"MFCD00205109","mpLow":"106","mpHigh":"111"}},{"smiles":"N1(=CC(CCO)=CC=C1)","solvent":"CDCl3","nucleus":"1H","names":["2-(3-pyridyl)ethan-1-ol","2-(3-Pyridyl)-ethan-1-ol"],"ocl":{"idCode":"difH@FAIVUxZ`@@@","coordinates":"!BbOvH?Hc}?g~H?Hc}bOvH?@"},"jcampURL":"./jcamp/168910.jdx","meta":{"mw":123.15446,"mf":"C7H9NO","em":123.068414,"unsaturation":4,"rn":"6293-56-7","mfcd":"MFCD00831047","bpLow":"176","bpPressure":15}},{"smiles":"C(N1(CCC(CC1)CN))(OC(C)(C)C)=O","solvent":"CDCl3","nucleus":"1H","names":["tert-butyl","4-(aminomethyl)tetrahydropyridine-1(2H)-carboxylate"],"ocl":{"idCode":"do}D@L\\DrJIQRIWKSZjjjj@@","coordinates":"!BfHIH_XG@?m?Wpl`BRKwW__x??lA~HL`B_`@w``"},"jcampURL":"./jcamp/168916.jdx","meta":{"mw":214.30768,"mf":"C11H22N2O2","em":214.168128,"unsaturation":2}},{"smiles":"C1(=C(C=C2(OC=C(C2(=C1))CC(O)=O))OC)","solvent":"DMSO","nucleus":"1H","names":["2-(6-methoxy-1-benzofuran-3-yl)acetic","acid","2-(6-methoxy-1-benzofuran-3-yl)acetic acid","2-(6-Methoxy-1-benzofuran-3-yl)-essigsäure"],"ocl":{"idCode":"foA@P@@HeYImfU}yKQfjP`J`@@","coordinates":"!BtcBSfHANkJ\\@?fT_Fa?TaAaSpId`f]RDpIgTa@"},"jcampURL":"./jcamp/168922.jdx","ranges":[{"from":3.6090125,"to":3.7109875000000003,"integration":2,"signals":[{"delta":3.66,"nbAtoms":2,"multiplicity":"d","atoms":[16,17],"diaIDs":["f`q@R@BL]xDsdTTTRRjTyIVhHbJia@A~dD@bUP","f`q@R@NZ]xDsdTTRbbjTXKdhBHZib@A~dD@bUP"],"js":[{"coupling":0.79,"multiplicity":"d"}]}]},{"from":3.7600000000000002,"to":3.86,"integration":3,"signals":[{"delta":3.81,"nbAtoms":3,"multiplicity":"s","atoms":[22,23,24],"diaIDs":["f`q@R@DB]xDrdkJvzwIJuT@QULH@Ot``DRj@"]}]},{"from":6.836575000000001,"to":6.963425,"integration":1,"signals":[{"delta":6.9,"nbAtoms":1,"multiplicity":"dd","atoms":[21],"diaIDs":["f`q@R@HXTxDrdmlroheFmSTa@U@@Ot``DRj@"],"js":[{"coupling":8.53,"multiplicity":"d"},{"coupling":2.21,"multiplicity":"d"}]}]},{"from":7.1274375,"to":7.232562499999999,"integration":1,"signals":[{"delta":7.18,"nbAtoms":1,"multiplicity":"d","atoms":[20],"diaIDs":["f`q@R@F\\TxDsdTTTTQVrDhujiXHBhaB`C}HHADj`"],"js":[{"coupling":2.05,"multiplicity":"d"}]}]},{"from":7.4093374999999995,"to":7.5306625,"integration":1,"signals":[{"delta":7.47,"nbAtoms":1,"multiplicity":"d","atoms":[19],"diaIDs":["f`q@R@F\\TxDsdTTTTQVrDhujiXHBhaB`C}HHADj`"],"js":[{"coupling":8.53,"multiplicity":"d"}]}]},{"from":7.73,"to":7.83,"integration":1,"signals":[{"delta":7.78,"nbAtoms":1,"multiplicity":"s","atoms":[18],"diaIDs":["f`q@R@DFlxDsdTRbRRTUIQVjZ``Z`@A~dD@bUP"]}]},{"from":12.42,"to":12.520000000000001,"integration":1,"signals":[{"delta":12.47,"nbAtoms":1,"multiplicity":"s","atoms":[15],"diaIDs":["f`q@R@BJ]xDsdTTRRraTXIVhHHiib@A~dD@bUP"]}]}],"meta":{"mw":206.1964,"mf":"C11H10O4","em":206.05791,"unsaturation":7,"rn":"69716-05-8","mfcd":"MFCD02677734","mpLow":"123","mpHigh":"124"}},{"smiles":"N1(=C(ON=C1C)C2(=CC=C(C(=O)OC)C=C2))","solvent":"CDCl3","nucleus":"1H","names":["methyl","4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate","methyl 4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate","4-(3-Methyl-1,2,4-oxadiazol-5-yl)-benzoesäuremethylester"],"ocl":{"idCode":"f`qQ`@CV@cRSKZ{KbeYsT@EMP`@@","coordinates":"!B@XBw`h`Bm?uH__x@ROqH@oz@b@IN`KCMHJYTaH@q"},"jcampURL":"./jcamp/168928.jdx","meta":{"mw":218.2114,"mf":"C11H10N2O3","em":218.069143,"unsaturation":8,"rn":"209912-44-7","mfcd":"MFCD08690288","mpLow":"160","mpHigh":"163"}},{"smiles":"C=1(C=CC=CC=1OCCN(C)C)(CO)","solvent":"CDCl3","nucleus":"1H","names":["{2-[2-(dimethylamino)ethoxy]phenyl}methanol"],"ocl":{"idCode":"dg^D@ICTieeWaV`bHj@@","coordinates":"!BmwvH?[_|@W~H@k]}_`Aw_Xc}@W~w?H`B@W|"},"jcampURL":"./jcamp/168934.jdx","meta":{"mw":195.26098,"mf":"C11H17NO2","em":195.125929,"unsaturation":4}},{"smiles":"C=1(C=CC=CC=1OCCN(C)C)(CN)","solvent":"CDCl3","nucleus":"1H","names":["2-[2-(dimethylamino)ethoxy]benzylamine","2-[2-(Dimethylamino)-ethoxy]-benzylamin"],"ocl":{"idCode":"dg]H@ItDieeWaV`bHj@@","coordinates":"!BmwvH?[_|@W~H@k]}_`Aw_Xc}@W~w?H`B@W|"},"jcampURL":"./jcamp/168940.jdx","meta":{"mw":194.27692,"mf":"C11H18N2O","em":194.141913,"unsaturation":4,"rn":"91215-97-3","mfcd":"MFCD08690290"}},{"smiles":"C=1(C=C(C=CC=1(OCCN(C)C))N)","solvent":"CDCl3","nucleus":"1H","names":["N-[2-(4-aminophenoxy)ethyl]-N,N-dimethylamine","N-[2-(4-Aminophenoxy)-ethyl]-N,N-dimethylamin"],"ocl":{"idCode":"dkmH@ALDieUyzZBBJ`@@","coordinates":"!BMwuH_S\\B?k}H@k]}MwuH__y?R@K~os]}"},"jcampURL":"./jcamp/168946.jdx","meta":{"mw":180.25004,"mf":"C10H16N2O","em":180.126263,"unsaturation":4,"rn":"62345-76-0","mfcd":"MFCD07801177","mpLow":"55","mpHigh":"57"}},{"smiles":"C1(=CC=C2(N(N=CC2(=C1))C(=O)OC(C)(C)C))(B3(OC(C(O3)(C)C)(C)C))","solvent":"CDCl3","nucleus":"1H","names":["tert-butyl","5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-1-carboxylate","tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-1-carboxylate","5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-1-carbonsäure-tert.-butylester"],"ocl":{"idCode":"fi{PR@LT@bJPtFQQJJQJMKJIJJJt{vRmUUH@UUUQ@@@","coordinates":"!BuDR`fVTPFf~lFA~ZhIeKNvc\\tyc~@M]}uxKW@m]}MpKQPD}MWr[KaFQdOTcy{~}z"},"jcampURL":"./jcamp/168952.jdx","meta":{"mw":344.2175,"mf":"C18H25N2O4B","em":344.190738,"unsaturation":null,"rn":"864771-44-8","mfcd":"MFCD08437629","mpLow":"110","mpHigh":"113"}},{"smiles":"S1(C(=CC=C1CO)N2(CCOCC2))","solvent":"CDCl3","nucleus":"1H","names":["(5-morpholinothien-2-yl)methanol"],"ocl":{"idCode":"dk^D`LdpBLdTTTJVJmNiZjj`@","coordinates":"!BZLpWsBCey\\CjpE?eIg?xeOnThNT`EWbT"},"jcampURL":"./jcamp/168958.jdx","meta":{"mw":199.27322,"mf":"C9H13NO2S","em":199.066699,"unsaturation":null}},{"smiles":"Cl.N1(CC2(=NC(=CN2(CC1))C(OCC)=O)).Cl","solvent":"DMSO","nucleus":"1H","names":["ethyl","5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxylate","dihydrochloride","0.5","hydrate","ethyl 5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxylate dihydrochloride 0.5 hydrate","5,6,7,8-Tetrahydroimidazo[1,2-a]pyrazin-2-carbonsäureethylester Dihydrochlorid Hemihydrat"],"ocl":{"idCode":"f`~pa@NZ\\``HbDP`[KJzjmN|uSMUT@@","coordinates":"!BPPdVLjtOoqD\\EvtOPLFU[{~Qva|xLsBmKg}n_wAm"},"jcampURL":"./jcamp/168964.jdx","meta":{"mw":268.1431,"mf":"C9H15N3O2Cl2","em":267.054131,"unsaturation":3,"rn":"623564-18-1","mfcd":"MFCD09064970","mpLow":"164","mpHigh":"167"}},{"smiles":"C=1(C(=CC2(=C(C=1)N=C(S2)C))S(Cl)(=O)=O)","solvent":"CDCl3","nucleus":"1H","names":["2-methyl-1,3-benzothiazole-6-sulfonyl","chloride"],"ocl":{"idCode":"dg~DpCS@bHBIBLbdLRTrPkirpAEP`@","coordinates":"!BLHLDN{l{LKpH?_x@rOrH?FAe?`@lFF@Z@Ox"},"jcampURL":"./jcamp/168970.jdx","meta":{"mw":247.72564,"mf":"C8H6NO2ClS2","em":246.952846,"unsaturation":null}},{"smiles":"C=1(C(N)=CC2(=C(C=1)N=C(S2)C))","solvent":"CDCl3","nucleus":"1H","names":["2-methyl-1,3-benzothiazol-6-ylamine"],"ocl":{"idCode":"dmM@`JT@cIEEDblhYhF@h@@","coordinates":"!BGqhlFOx@MpMSF@C~M?rw?K_}]?t"},"jcampURL":"./jcamp/168976.jdx","meta":{"mw":164.23152,"mf":"C8H8N2S","em":164.040818,"unsaturation":null}},{"smiles":"S1(C(=CC=C1)C2(=NC=C(C=C2)C(O)=O))","solvent":"DMSO","nucleus":"1H","names":["6-thien-2-ylnicotinic","acid","6-thien-2-ylnicotinic acid","6-Thien-2-ylnicotinsäure"],"ocl":{"idCode":"dg~D`FNpBLdTRaRraUJuJ@Dt@@","coordinates":"!BBXA@Z__BLAIB|M]CPXCwpg_BpPCwplD@uxL"},"jcampURL":"./jcamp/168982.jdx","meta":{"mw":205.23658,"mf":"C10H7NO2S","em":205.019749,"unsaturation":null,"rn":"179408-54-9","mfcd":"MFCD06410384","mpLow":"240","mpHigh":"241"}},{"smiles":"S1(C(=CC=C1)C2(=NC=C(C=C2)C#N))","solvent":"CDCl3","nucleus":"1H","names":["6-thien-2-ylnicotinonitrile"],"ocl":{"idCode":"dk]@`FL@cIEDhTlbjUjT@K`@@","coordinates":"!BbXA@Z__BLNKB\\E]CpXCwpo_BpPCwpc_|"},"jcampURL":"./jcamp/168988.jdx","meta":{"mw":186.23764,"mf":"C10H6N2S","em":186.025168,"unsaturation":null}},{"smiles":"O1(C(=CC=C1)C2(=NC=C(C=C2)C(O)=O))","solvent":"DMSO","nucleus":"1H","names":["6-(2-furyl)nicotinic","acid","6-(2-furyl)nicotinic acid","6-(2-Furyl)nicotinsäure"],"ocl":{"idCode":"dg~L@FAER[e]exSmh@JZD@@","coordinates":"!B?g~w?Xa}?g~H?Ha}bGuH?Ha}ck?PtlAYUKl"},"jcampURL":"./jcamp/168994.jdx","meta":{"mw":189.16958,"mf":"C10H7NO3","em":189.042594,"unsaturation":8,"rn":"884507-36-2","mfcd":"MFCD06410385","mpLow":"200","bpLow":"111","bpHigh":113,"bpPressure":0.6}},{"smiles":"O1(C(=CC=C1)C2(=NC=C(C=C2)C#N))","solvent":"CDCl3","nucleus":"1H","names":["6-(2-furyl)nicotinonitrile","6-(2-Furyl)nicotinonitril"],"ocl":{"idCode":"dk]H@FLLdTRaRrJiViP@n@@","coordinates":"!BTX@`NS^|dGJ|RG\\}Oh@w_M^|o`@woC]|"},"jcampURL":"./jcamp/169000.jdx","meta":{"mw":170.17064,"mf":"C10H6N2O","em":170.048013,"unsaturation":9,"rn":"619334-28-0","mfcd":"MFCD09025879","mpLow":"114","mpHigh":"116"}},{"smiles":"C2(=CC(=CC=C2(CN1(CCCC1)))N)","solvent":"CDCl3","nucleus":"1H","names":["4-(pyrrolidin-1-ylmethyl)aniline","4-(Pyrrolidin-1-ylmethyl)anilin"],"ocl":{"idCode":"dk]@@@OIHdcDebi]jj@B`@@","coordinates":"!Bcg}Ptk_|PEeT^?_}_g}w?K_}mwuw@k_}"},"jcampURL":"./jcamp/169006.jdx","meta":{"mw":176.26204,"mf":"C11H16N2","em":176.131348,"unsaturation":5,"rn":"142335-64-6","mfcd":"MFCD03724739","mpLow":"46","mpHigh":"48"}},{"smiles":"C=1(C(=CC=C(CNC)C=1)CN2(CCCC2))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-4-(pyrrolidin-1-ylmethyl)benzylamine","N-Methyl-4-(pyrrolidin-1-ylmethyl)-benzylamin"],"ocl":{"idCode":"foAP@@@VrRIHqIYHeEZjj@Bj@@@","coordinates":"!Bsg}PLk]|pMgT~p}}@W~w_G]}]{vw_G]}m?qw_P"},"jcampURL":"./jcamp/169012.jdx","meta":{"mw":204.3158,"mf":"C13H20N2","em":204.162648,"unsaturation":5,"rn":"884507-40-8","mfcd":"MFCD08060619"}},{"smiles":"C(N1(CCCC1))C=2(C=C(N)C=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["3-(pyrrolidin-1-ylmethyl)aniline","3-(Pyrrolidin-1-ylmethyl)-anilin"],"ocl":{"idCode":"dk]@@@wIHdcDeBiSjj@H`@@","coordinates":"!BLKKNO}_|MKl`V[]}uwpAo{^}m{wW?@E?"},"jcampURL":"./jcamp/169018.jdx","meta":{"mw":176.26204,"mf":"C11H16N2","em":176.131348,"unsaturation":5,"rn":"183365-31-3","mfcd":"MFCD04114504","mpLow":"72","mpHigh":"74"}},{"smiles":"C=1(C(=CC(=CC=1)CNC)CN2(CCCC2))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-3-(pyrrolidin-1-ylmethyl)benzylamine"],"ocl":{"idCode":"foAP@@@VrRIHqIPheEZjj@Bj@@@","coordinates":"!Bsk?Plc]|pMgT^?^}M?pAo{^}m{tA_s_|m{tw?@"},"jcampURL":"./jcamp/169024.jdx","meta":{"mw":204.3158,"mf":"C13H20N2","em":204.162648,"unsaturation":5}},{"smiles":"C=2(C(CN1(C=CC=N1))=CC=C(CNC)C=2)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-4-(1H-pyrazol-1-ylmethyl)benzylamine","N-Methyl-4-(1H-pyrazol-1-ylmethyl)-benzylamin"],"ocl":{"idCode":"foAp@@@PleLJzxhkTuP@UH@@","coordinates":"!BlPA@FSAR]xJBBC\\Cog}w`c^CmxMw`c^C]xHw`p"},"jcampURL":"./jcamp/169030.jdx","meta":{"mw":201.2721,"mf":"C12H15N3","em":201.126597,"unsaturation":7,"rn":"892502-08-8","mfcd":"MFCD08690302"}},{"smiles":"C(N1(C=CC=N1))C=2(C=CC(CN)=CC=2).Cl","solvent":"DMSO","nucleus":"1H","names":["4-(1H-pyrazol-1-ylmethyl)benzylamine","hydrochloride","4-(1H-pyrazol-1-ylmethyl)benzylamine hydrochloride","4-(1H-Pyrazol-1-ylmethyl)benzylamin Hydrochlorid"],"ocl":{"idCode":"do@`HQpbDFY~Utftyj`@i@@","coordinates":"!BWOFq@LBYtCJw@`JHEsw~gq]BEstWw^]BEsvw?@"},"jcampURL":"./jcamp/169036.jdx","meta":{"mw":223.70616,"mf":"C11H14N3Cl","em":223.087624,"unsaturation":6,"rn":"904696-62-4","mfcd":"MFCD07690519","mpLow":"198","mpHigh":"199"}},{"smiles":"C(N1(C=CC=N1))C=2(C=C(C=CC=2)CN)","solvent":"CDCl3","nucleus":"1H","names":["3-(1H-pyrazol-1-ylmethyl)benzylamine","3-(1H-Pyrazol-1-ylmethyl)benzylamin"],"ocl":{"idCode":"dg@@@b|dTVtRTNTnsU@AR@@","coordinates":"!BlPC@f]@rm?pBbA\\}EtK~Gq\\}Esw~gu^BU{t"},"jcampURL":"./jcamp/169042.jdx","meta":{"mw":187.24522,"mf":"C11H13N3","em":187.110947,"unsaturation":7,"rn":"562803-76-3","mfcd":"MFCD08572164","bpLow":"121","bpHigh":124,"bpPressure":0.3}},{"smiles":"C=2(C(CN1(C=CC=N1))=CC(N)=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["3-(1H-pyrazol-1-ylmethyl)aniline","3-(1H-Pyrazol-1-ylmethyl)anilin"],"ocl":{"idCode":"dk_@@@cTigyVreNZh@a@@","coordinates":"!BLXC@fSCRmpHBbC]}mpI~o{_}mpNw@gy?"},"jcampURL":"./jcamp/169048.jdx","meta":{"mw":173.21834,"mf":"C10H11N3","em":173.095297,"unsaturation":7,"rn":"892502-09-9","mfcd":"MFCD03422525"}},{"smiles":"C2(=CC=C(CNC)C=C2(CN1(C=CC=N1)))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-3-(1H-pyrazol-1-ylmethyl)benzylamine","N-Methyl-3-(1H-pyrazol-1-ylmethyl)-benzylamin"],"ocl":{"idCode":"foAp@@@PmdbbvbRaVJJuMT@ER@@@","coordinates":"!BLXC@fSCRmpHBbC]}mpI~o{_}mpM~_{\\BM?vw@`"},"jcampURL":"./jcamp/169054.jdx","meta":{"mw":201.2721,"mf":"C12H15N3","em":201.126597,"unsaturation":7,"rn":"892502-10-2","mfcd":"MFCD08690303"}},{"smiles":"C=2(C(N1(CCOCC1))=C(C=C(C=2)C(F)(F)F)C#N)","solvent":"CDCl3","nucleus":"1H","names":["2-morpholino-5-(trifluoromethyl)benzonitrile","2-Morpholino-5-(trifluormethyl)-benzonitril"],"ocl":{"idCode":"fdyQC@MFbBPQHXdLbdLRTrtRPeAcU@D]UQ@@@","coordinates":"!B@X@w`fSkrOpA`Db}bOqH?Ox@RGw~@Lc|`TCH?\\`BROqHoP"},"jcampURL":"./jcamp/169060.jdx","meta":{"mw":256.22634,"mf":"C12H11N2OF3","em":256.082347,"unsaturation":7,"rn":"677749-94-9","mfcd":"MFCD09025888","mpLow":"53","mpHigh":"55"}},{"smiles":"C(OC1(=CC=CC=C1))C2(=C(C=CC=C2)N=C=O)","solvent":"CDCl3","nucleus":"1H","names":["1-isocyanato-2-(phenoxymethyl)benzene","1-Isocyanat-2-(phenoxymethyl)-benzol"],"ocl":{"idCode":"fhi``@D@UdRTTRQTRPi^BlAAP@@@@","coordinates":"!B`[?H@xF?r@NwoPE?BDJA_{\\}r@NHPkz@J@NHPhcBr@L"},"jcampURL":"./jcamp/169066.jdx","meta":{"mw":225.24634,"mf":"C14H11NO2","em":225.078979,"unsaturation":10,"rn":"910037-00-2","mfcd":"MFCD09025892","mpLow":"30","mpHigh":"31"}},{"smiles":"C(OC1(=CC=CC=C1))C2(=C(N)C=CC=C2)","solvent":"CDCl3","nucleus":"1H","names":["2-(phenoxymethyl)aniline","2-(Phenoxymethyl)anilin"],"ocl":{"idCode":"foAa@@M@rQQIJKQGbkNhH@H@@@@","coordinates":"!BbDKW_Kz@J@MwOXaBbLKW_@E?r@N~`K^}msvA_p"},"jcampURL":"./jcamp/169073.jdx","meta":{"mw":199.25222,"mf":"C13H13NO","em":199.099714,"unsaturation":8,"rn":"78584-41-5","mfcd":"MFCD09025893","mpLow":"78"}},{"smiles":"C(OC1(=CC=CC=C1))C2(=C(C#N)C=CC=C2)","solvent":"CDCl3","nucleus":"1H","names":["2-(phenoxymethyl)benzonitrile"],"ocl":{"idCode":"f`qa@@G@RfUYywbk^hH@HL@@@","coordinates":"!BRHKW?Gz@rOvwoTbBRDHw?Gy?rOw~`C]}M{u~`Oy?"},"jcampURL":"./jcamp/169079.jdx","meta":{"mw":209.24734,"mf":"C14H11NO","em":209.084064,"unsaturation":10}},{"smiles":"C=2(N=CC(N1(CCC(CC1)C(=O)O))=NC=2C)","solvent":"DMSO","nucleus":"1H","names":["1-(6-methylpyrazin-2-yl)piperidine-4-carboxylic","acid","1-(6-methylpyrazin-2-yl)piperidine-4-carboxylic acid","1-(6-Methylpyrazin-2-yl)-piperidin-4-carbonsäure"],"ocl":{"idCode":"f`qp`@AJlABS\\klk\\EYsUUP@T@@@","coordinates":"!B?k|w_Ta}R@K~o|b}bGtAotb}R@I~_xa}RKw~_t`B"},"jcampURL":"./jcamp/169085.jdx","meta":{"mw":221.2591,"mf":"C11H15N3O2","em":221.116427,"unsaturation":6,"rn":"886851-58-7","mfcd":"MFCD08235222","mpLow":"151","mpHigh":"152"}},{"smiles":"C=1(N=CC(=NC=1C)N2(CCC(CC2)C(=O)OCC))","solvent":"CDCl3","nucleus":"1H","names":["ethyl","1-(6-methylpyrazin-2-yl)piperidine-4-carboxylate","ethyl 1-(6-methylpyrazin-2-yl)piperidine-4-carboxylate","1-(6-Methylpyrazin-2-yl)-piperidin-4-carbonsäureethylester"],"ocl":{"idCode":"fdyp`@EF|ABSKJ~rmIW`mUUT@E@@@","coordinates":"!B?h@w`l`BuwvHo_z@MxKH@h`B@XAH@da}?`AH@dbB?`AH_P"},"jcampURL":"./jcamp/169091.jdx","meta":{"mw":249.31286,"mf":"C13H19N3O2","em":249.147727,"unsaturation":6,"rn":"886851-60-1","mfcd":"MFCD09025898"}},{"smiles":"C=1(C=CC(C(=O)OCC)=CC=1)(N2(CCCN(CC2)C))","solvent":"CDCl3","nucleus":"1H","names":["ethyl","4-(4-methylperhydro-1,4-diazepin-1-yl)benzoate","ethyl 4-(4-methylperhydro-1,4-diazepin-1-yl)benzoate","4-(4-Methylperhydro-1,4-diazepin-1-yl)-benzoesäureethylester"],"ocl":{"idCode":"fleP`@MA@aIee_YUYJCEjB@jjh`@@","coordinates":"!B?h@w@d`BMwvH__x@MpIH@d`B?`AH@iF@FFMDeFAZPDdJTAsh"},"jcampURL":"./jcamp/169097.jdx","meta":{"mw":262.35168,"mf":"C15H22N2O2","em":262.168128,"unsaturation":6,"rn":"892502-26-0","mfcd":"MFCD08690318"}},{"smiles":"C=1(C=CC(CNC)=CC=1)(N2(CCN(CCC2)C))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-4-(4-methylperhydro-1,4-diazepin-1-yl)benzylamine","N-Methyl-4-(4-methylperhydro-1,4-diazepin-1-yl)-benzylamin"],"ocl":{"idCode":"fhip@@@J|eSJjo{HrmUAPTUQ@@@","coordinates":"!BmwvQ@Nbc?g|w@dRTXEjw_[]}PLdJTK\\B{Nbw_[\\Bmwt"},"jcampURL":"./jcamp/169103.jdx","meta":{"mw":233.35762,"mf":"C14H23N3","em":233.189197,"unsaturation":5,"rn":"910037-07-9","mfcd":"MFCD09025901"}},{"smiles":"Cl.C1(=CC=C(C=C1)C(=O)O)(N2(CCCN(CC2)C))","solvent":"DMSO","nucleus":"1H","names":["4-(4-methylperhydro-1,4-diazepin-1-yl)benzoic","acid","hydrochloride","hydrate","4-(4-methylperhydro-1,4-diazepin-1-yl)benzoic acid hydrochloride hydrate","4-(4-Methylperhydro-1,4-diazepin-1-yl)benzoesäure Hydrochlorid Hydrat"],"ocl":{"idCode":"fdiPb@E^a`DP`mrnrjbexKP@UUTP@@","coordinates":"!BH~g~@K\\Bb@HH__x@R@JH@ox@b@JQ`FbcaAQ`VdCIBeClz@"},"jcampURL":"./jcamp/169109.jdx","meta":{"mw":270.75886,"mf":"C13H19N2O2Cl","em":270.113505,"unsaturation":5,"rn":"303134-03-4","mfcd":"MFCD08741428","mpLow":"239","mpHigh":"241"}},{"smiles":"C1(CSCCC1I)","solvent":"CDCl3","nucleus":"1H","names":["4-iodotetrahydrothiopyran","4-Iodtetrahydrothiopyran"],"ocl":{"idCode":"gOpDAVLHRYVnjj@@","coordinates":"!B?k~H?[_}?g?~_{]}"},"jcampURL":"./jcamp/169115.jdx","meta":{"mw":228.09246,"mf":"C5H9IS","em":227.946968,"unsaturation":null,"rn":"281204-90-8","mfcd":"MFCD09025908"}},{"smiles":"C1(CSCCC1N)","solvent":"CDCl3","nucleus":"1H","names":["tetrahydrothiopyran-4-ylamine"],"ocl":{"idCode":"gOxHF@aJUsZjh@","coordinates":"!Bb@Jw@ox@?`Bw?Oz@"},"jcampURL":"./jcamp/169121.jdx","meta":{"mw":117.21534,"mf":"C5H11NS","em":117.061219,"unsaturation":null}},{"smiles":"C1(CSCCC1O)","solvent":"CDCl3","nucleus":"1H","names":["tetrahydro-2H-thiopyran-4-ol","Tetrahydro-2H-thiopyran-4-ol"],"ocl":{"idCode":"gOqHF@aJUsZjh@","coordinates":"!Bb@Jw@ox@?`Bw?Ox@"},"jcampURL":"./jcamp/169127.jdx","meta":{"mw":118.1994,"mf":"C5H10OS","em":118.045235,"unsaturation":null,"rn":"29683-23-6","mfcd":"MFCD02942489","mpLow":"50","mpHigh":"51"}},{"smiles":"C=1(C(=CC(Br)=CC=1)COC=2(C=CC=CC=2))","solvent":"CDCl3","nucleus":"1H","names":["1-bromo-3-(phenoxymethyl)benzene","1-Brom-3-(phenoxymethyl)-benzol"],"ocl":{"idCode":"foAAB@A@qLbbRaRbRhrsh@J`@@@@","coordinates":"!BbGvH_Oy?bOvHo_z?R@JH_T`B@XCH?T`BR@JH_P"},"jcampURL":"./jcamp/169133.jdx","meta":{"mw":263.13334,"mf":"C13H11OBr","em":261.999326,"unsaturation":8,"rn":"20600-29-7","mfcd":"MFCD07782514","mpLow":"38","mpHigh":"39"}},{"smiles":"C=1(C(=CC(N)=CC=1)COC=2(C=CC=CC=2))","solvent":"CDCl3","nucleus":"1H","names":["3-(phenoxymethyl)aniline","3-(Phenoxymethyl)anilin"],"ocl":{"idCode":"foAa@@K@RfUYwnJLz``@B@@@","coordinates":"!BR@Jw@`F@rOtw_T`BR@Jw?Oz?bGvw@{_}mpK~_p"},"jcampURL":"./jcamp/169139.jdx","meta":{"mw":199.25222,"mf":"C13H13NO","em":199.099714,"unsaturation":8,"rn":"93189-16-3","mfcd":"MFCD06804492","mpLow":"45","mpHigh":"47"}},{"smiles":"C=1(C(=CC(C#N)=CC=1)COC=2(C=CC=CC=2))","solvent":"CDCl3","nucleus":"1H","names":["3-(phenoxymethyl)benzonitrile","3-(Phenoxymethyl)-benzonitril"],"ocl":{"idCode":"f`qa@@O@RfUYwobcNhH@@c@@@","coordinates":"!BR@Jw@`F@rOtw_T`BR@Jw?Oz?bGvw@{_}mpK~_s_|"},"jcampURL":"./jcamp/169145.jdx","meta":{"mw":209.24734,"mf":"C14H11NO","em":209.084064,"unsaturation":10,"rn":"57928-72-0","mfcd":"MFCD09025918"}},{"smiles":"S1(C(C(=O)OC)=C(C=C1C2(=CC=CC=C2))N)","solvent":"CDCl3","nucleus":"1H","names":["methyl","3-amino-5-phenylthiophene-2-carboxylate","methyl 3-amino-5-phenylthiophene-2-carboxylate","3-Amino-5-phenylthiophen-2-carbonsäuremethylester"],"ocl":{"idCode":"f`q`b@NBd@HrQQQJJUKXX{uMLpPD@@@","coordinates":"!BE|qhsNk@W~T`y^W@tvaY_?lT~ARfou?eHNT`ERY?"},"jcampURL":"./jcamp/169151.jdx","meta":{"mw":233.29034,"mf":"C12H11NO2S","em":233.051049,"unsaturation":null,"rn":"100063-22-7","mfcd":"MFCD00068161","mpLow":"147","mpHigh":"149"}},{"smiles":"N1(C(=C(C=N1)Br)N)(C)","solvent":"CDCl3","nucleus":"1H","names":["4-bromo-1-methyl-1H-pyrazol-5-amine"],"ocl":{"idCode":"daG@`Bi`qDfYRZZf`@","coordinates":"!BKF_eGpC~FIL_Y^h_?g|"},"jcampURL":"./jcamp/169157.jdx","meta":{"mw":176.01664,"mf":"C4H6N3Br","em":174.974508,"unsaturation":3}},{"smiles":"N1(C(C(=O)OC)=CN=C1S)(C)","solvent":"DMSO","nucleus":"1H","names":["methyl","2-mercapto-1-methyl-1H-imidazole-5-carboxylate"],"ocl":{"idCode":"dmuD`DpY@HRY[{Jijii@@","coordinates":"!BGqkeXF^S_?ygkOy?GvVYwwmTGvT"},"jcampURL":"./jcamp/169163.jdx","meta":{"mw":172.20752,"mf":"C6H8N2O2S","em":172.030648,"unsaturation":null}},{"smiles":"C2=3(C(N1(CCNCC1))=CC=NC2=CC(Cl)=CC=3)","solvent":"CDCl3","nucleus":"1H","names":["7-chloro-4-piperazinoquinoline","7-Chlor-4-piperazinochinolin"],"ocl":{"idCode":"fhypB@FZBBHRYVu^UirRoA`@@Jj``@@","coordinates":"!BmpHw__x@mpHw@c_}@PBw?K\\B@X@A`K\\BbOs~`@F@bOp"},"jcampURL":"./jcamp/169169.jdx","meta":{"mw":247.72816,"mf":"C13H14N3Cl","em":247.087624,"unsaturation":8,"rn":"837-52-5","mfcd":"MFCD01476123","mpLow":"113","mpHigh":"116"}},{"smiles":"O=S(C2(=CC=C1(C(CCN1C(=O)C)=C2)))(Cl)=O","solvent":"CDCl3","nucleus":"1H","names":["1-acetyl-5-indolinesulfonyl","chloride"],"ocl":{"idCode":"f`qaa@MHpxDQ@HrJPqISIZBehtl@ETq@@@","coordinates":"!Br@KH`m^BrKth`oz?JKwHo_{_dIjPiVpgze|@VVo{"},"jcampURL":"./jcamp/169175.jdx","meta":{"mw":259.7124,"mf":"C10H10NO3ClS","em":259.006991,"unsaturation":null}},{"smiles":"S1(C=2(C=CC(=CC=2(C=C1(S(Cl)(=O)=O)))C))","solvent":"CDCl3","nucleus":"1H","names":["5-methyl-1-benzothiophene-2-sulfonyl","chloride","5-methyl-1-benzothiophene-2-sulfonyl chloride","5-Methyl-1-benzothiophen-2-sulfonylchlorid"],"ocl":{"idCode":"dg|DpDpHb@b`cHiCDddmpz\\mM@D@@@","coordinates":"!BABm|m{]}XNhXT~j`FBp@?dBYe@RTAHBYU@P"},"jcampURL":"./jcamp/169181.jdx","meta":{"mw":246.73758,"mf":"C9H7O2ClS2","em":245.957597,"unsaturation":null,"rn":"90273-30-6","mfcd":"MFCD06200880","mpLow":"83"}},{"smiles":"C1(=CC=C2(C(=C1)C(=NN2)C(O)=O))(Br)","solvent":"DMSO","nucleus":"1H","names":["5-bromo-1H-indazole-3-carboxylic","acid","5-bromo-1H-indazole-3-carboxylic acid","5-Brom-1H-indazol-3-carbonsäure"],"ocl":{"idCode":"dk]D`AWSCDRYVyznEX@aib@@","coordinates":"!Brwo_IiioJ{mKnw?~Fi?e{yNXYyMb\\K?Q"},"jcampURL":"./jcamp/169187.jdx","meta":{"mw":241.0437,"mf":"C8H5N2O2Br","em":239.953439,"unsaturation":7,"rn":"1077-94-7","mfcd":"MFCD05663979","mpLow":"290","mpHigh":"292"}},{"smiles":"C1(=CC=C2(C(=CNC2(=C1))C=O))(Br)","solvent":"DMSO","nucleus":"1H","names":["6-Bromo-1H-indole-3-carbaldehyde"],"ocl":{"idCode":"dcnH`FtLQIe[]kaf@HjQ@@","coordinates":"!BWzYKNvW`WzZ_If]SYVBgkG?~du`?lP"},"jcampURL":"./jcamp/169193.jdx","meta":{"mw":224.05664,"mf":"C9H6NOBr","em":222.963275,"unsaturation":7}},{"smiles":"C1(=C(C=C2(N(C(OC(C)(C)C)=O)C=C(I)C2(=C1)))C(=O)OC)","solvent":"CDCl3","nucleus":"1H","names":["1-(tert-butyl)-6-methyl-3-iodo-1H-indole-1,6-dicarboxylate","3-Iod-1H-indol-1,6-dicarbonsäure-1-tert.-butyl-6-methylester"],"ocl":{"idCode":"fjm`R@FZMxHJqIfUWgYkHpRjP`ajZj`@@","coordinates":"!B{N\\@PYWoVi|TqE`sHCd`NTF?eLQwO\\`CHCeAouh_eLSH@w\\}HHX`NP"},"jcampURL":"./jcamp/169199.jdx","meta":{"mw":401.19504,"mf":"C15H16NO4I","em":401.012407,"unsaturation":8,"rn":"850374-94-6","mfcd":"MFCD06797499","mpLow":"154","mpHigh":"155"}},{"smiles":"C=1(C=C(CO)C=CC=1I)(O)","solvent":"DMSO","nucleus":"1H","names":["5-(hydroxymethyl)-2-iodophenol","5-(Hydroxymethyl)-2-iodphenol"],"ocl":{"idCode":"deTD`BdJqIf_VzB@h@@","coordinates":"!BMpK~@K]}R@Jw@k\\Bmwtw?K_}"},"jcampURL":"./jcamp/169205.jdx","meta":{"mw":250.03058,"mf":"C7H7O2I","em":249.949078,"unsaturation":4,"rn":"773869-57-1","mfcd":"MFCD06202863","mpLow":"115","mpHigh":"118"}},{"smiles":"N1(N=CC(C=O)=C1(N))(C)","solvent":"DMSO","nucleus":"1H","names":["5-amino-1-methyl-1H-pyrazole-4-carbaldehyde","5-Amino-1-methyl-1H-pyrazol-4-carboxaldehyd"],"ocl":{"idCode":"digH@J[`RVYZyfih@@","coordinates":"!B`D{LYqT_@O{hd~?eFa?~_p"},"jcampURL":"./jcamp/169211.jdx","meta":{"mw":125.13058,"mf":"C5H7N3O","em":125.058912,"unsaturation":4,"rn":"62564-90-3","mfcd":"MFCD08690324","mpLow":"161","mpHigh":"163"}},{"smiles":"C=1(C=CC(=NC=1(CNC))Br)","solvent":"CDCl3","nucleus":"1H","names":["6-bromo-N-methylpyrid-2-ylmethylamine"],"ocl":{"idCode":"deU@`DDLSHhdhUSP@U@@@","coordinates":"!BupJw__x@mpHw@oz@M{tw?K^}"},"jcampURL":"./jcamp/169217.jdx","meta":{"mw":201.06646,"mf":"C7H9N2Br","em":199.994909,"unsaturation":4}},{"smiles":"C1(=CC=C(C=O)C=C1(C(O)=O))(F)","solvent":"DMSO","nucleus":"1H","names":["2-fluoro-5-formylbenzoic","acid","2-fluoro-5-formylbenzoic acid","2-Fluor-5-formylbenzoesäure"],"ocl":{"idCode":"dcLL`NGPdLbbbTUSSA@qH@@","coordinates":"!BOk?W`p`}]tH~osy?PPCW@p`}Og|HOP"},"jcampURL":"./jcamp/169223.jdx","meta":{"mw":168.1227,"mf":"C8H5O3F","em":168.022273,"unsaturation":6,"rn":"550363-85-4","mfcd":"MFCD04972875","mpLow":"175","mpHigh":"178"}},{"smiles":"C=1(C=C(C=CC=1)OC2(=CC=C(C=C2)C(=O)CBr))","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-1-(4-phenoxyphenyl)ethanone","2-Brom-1-(4-phenoxyphenyl)ethanon"],"ocl":{"idCode":"fhi@b@LJAbIK\\kkJbexML@E@@@@@","coordinates":"!BRHIH__z?RHKH_Wx@RHIH`oz@rHIH_T`B?g}H_Xc}?g|"},"jcampURL":"./jcamp/169229.jdx","meta":{"mw":291.14334,"mf":"C14H11O2Br","em":289.994241,"unsaturation":9,"rn":"28179-33-1","mfcd":"MFCD01419855","mpLow":"49","mpHigh":"50"}},{"smiles":"C=1(C=C(C=CC=1)OC2(=CC=C(C=C2)CBr))","solvent":"CDCl3","nucleus":"1H","names":["1-(bromomethyl)-4-phenoxybenzene","1-(Brommethyl)-4-phenoxybenzol"],"ocl":{"idCode":"foAAB@A@qDee]YUgKNh@J@@@@@","coordinates":"!BrGuH`la}_`AH`dbB?hCH`da}R@K~_ta}bOw~_p"},"jcampURL":"./jcamp/169235.jdx","meta":{"mw":263.13334,"mf":"C13H11OBr","em":261.999326,"unsaturation":8,"rn":"36881-42-2","mfcd":"MFCD04038693"}},{"smiles":"C=1(C=C(C=CC=1)OC2(=CC=C(C=C2)CO))","solvent":"CDCl3","nucleus":"1H","names":["(4-phenoxyphenyl)methanol"],"ocl":{"idCode":"foA@`@@NRfYU_qZTZ`@@B`@@","coordinates":"!BuswHo_{_UxKHP`E?u{wWO\\b}RKuW@oz?UswW?@"},"jcampURL":"./jcamp/169241.jdx","meta":{"mw":200.23628,"mf":"C13H12O2","em":200.08373,"unsaturation":8}},{"smiles":"C=1(C=C(C=CC=1)OC2(=CC=C(C=C2)C#N))","solvent":"CDCl3","nucleus":"1H","names":["4-phenoxybenzonitrile"],"ocl":{"idCode":"foAa@@G@RfYU_qZTZ`@@Bp@@","coordinates":"!BMsuH_PF?MpIH`oy?MwwWoTa}RGtw@oy?uwwWoP"},"jcampURL":"./jcamp/169247.jdx","meta":{"mw":195.22046,"mf":"C13H9NO","em":195.068414,"unsaturation":10}},{"smiles":"C=1(C=C(C=CC=1)OC2(=CC=C(C=C2)CNC))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-(4-phenoxybenzyl)amine"],"ocl":{"idCode":"f`qa@@G@RfYU_tVeFh@@@j@@@","coordinates":"!BuswHo_{_exKHP`E?U{wWO\\b}RKuW@oz?uswW?C\\}"},"jcampURL":"./jcamp/169253.jdx","ranges":[{"from":1.3699999999999999,"to":1.47,"integration":1,"signals":[{"delta":1.42,"nbAtoms":1,"multiplicity":"s","atoms":[27],"diaIDs":["fhiaB@HJALiL|kkJbexMT@E@@@@Ot``DRj@"]}]},{"from":2.4200000000000004,"to":2.52,"integration":3,"signals":[{"delta":2.47,"nbAtoms":3,"multiplicity":"s","atoms":[28,29,30],"diaIDs":["fhiaB@DJALiJlkkJbexMT@E@@@@Ot``DRj@"]}]},{"from":3.68,"to":3.78,"integration":2,"signals":[{"delta":3.73,"nbAtoms":2,"multiplicity":"s","atoms":[25,26],"diaIDs":["fhiaB@DJALiLmkkJbexMT@E@@DHT@_iA@HeT"]}]}],"meta":{"mw":213.2791,"mf":"C14H15NO","em":213.115364,"unsaturation":8}},{"smiles":"O1(C(C)=C(C=C1)CN)","solvent":"CDCl3","nucleus":"1H","names":["(2-methyl-3-furyl)methylamine"],"ocl":{"idCode":"daFH@NCIEDceTsT@@","coordinates":"!BUxphcJj@_xTU`H~|_xT"},"jcampURL":"./jcamp/169259.jdx","ranges":[{"from":1.21,"to":1.31,"integration":2,"signals":[{"delta":1.26,"nbAtoms":2,"multiplicity":"s","atoms":[15,16],"diaIDs":["difH`HXIeIVYXZfi`A~dHBIU@"]}]},{"from":2.1700000000000004,"to":2.27,"integration":3,"signals":[{"delta":2.22,"nbAtoms":3,"multiplicity":"s","atoms":[9,10,11],"diaIDs":["difH`APIeIeWJjZjPA~dHBIU@","difH`ApIgHeDhZZijd@_iB@bUP"]}]},{"from":3.5500000000000003,"to":3.65,"integration":2,"signals":[{"delta":3.6,"nbAtoms":2,"multiplicity":"s","atoms":[13,14],"diaIDs":["difH`DXIeInYXZfihb`GzP`HeT"]}]},{"from":6.247625,"to":6.352374999999999,"integration":1,"signals":[{"delta":6.3,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":1.9,"multiplicity":"d"}]}]},{"from":7.157625,"to":7.262375,"integration":1,"signals":[{"delta":7.21,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":1.9,"multiplicity":"d"}]}]}],"meta":{"mw":111.14346,"mf":"C6H9NO","em":111.068414,"unsaturation":3}},{"smiles":"C=1(C(=CC=C(C=1)C(O)=O)CN2(CCCC2))","solvent":"DMSO","nucleus":"1H","names":["4-(pyrrolidin-1-ylmethyl)benzoic","acid","4-(pyrrolidin-1-ylmethyl)benzoic acid","4-(Pyrrolidin-1-ylmethyl)-benzoesäure"],"ocl":{"idCode":"foA``@E@PdwJzr|EYsP@UUD@@","coordinates":"!B@P@w?Ha|?`BH_T`BR@IH_Pa|bGtpLhz?UKo@fP"},"jcampURL":"./jcamp/169265.jdx","meta":{"mw":205.2561,"mf":"C12H15NO2","em":205.110279,"unsaturation":6,"rn":"159691-25-5","mfcd":"MFCD05240081","mpLow":"184","mpHigh":"185"}},{"smiles":"C=1(C(=CC=C(I)C=1)CN2(CCCC2))","solvent":"CDCl3","nucleus":"1H","names":["1-(4-iodobenzyl)pyrrolidine","1-(4-Iodbenzyl)-pyrrolidin"],"ocl":{"idCode":"dk^@`ABlRYWVVftx@Jjb@@","coordinates":"!BbGs~@Ha}R@IH@da}BGrH_S@rck}Tn|BY"},"jcampURL":"./jcamp/169271.jdx","ranges":[{"from":1.72,"to":1.82,"integration":4,"signals":[{"delta":1.77,"nbAtoms":4,"multiplicity":"m","atoms":[23,24,25,26],"diaIDs":["dg~@PBBYnlRYWYWJmNjj@BbHhA~dHBIU@","dg~@PDBYnlRYgyWImNjj@BbHhA~dHBIU@"]}]},{"from":2.43,"to":2.53,"integration":4,"signals":[{"delta":2.48,"nbAtoms":4,"multiplicity":"m","atoms":[19,20,21,22],"diaIDs":["dg~@PDBYnlRYgyWImNjj@BbHhA~dHBIU@","dg~@PBBYnlRYWYWJmNjj@BbHhA~dHBIU@"]}]},{"from":3.49,"to":3.59,"integration":1,"signals":[{"delta":3.54,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]},{"from":7.0197375,"to":7.1402625,"integration":2,"signals":[{"delta":7.08,"nbAtoms":2,"multiplicity":"d","atoms":[15,16],"diaIDs":["dg~@PIBYJlRYg]e[cnB@jjH@_iB@bUP","dg~@PABYflRYeWm[cn@`jjH@_iB@bUP"],"js":[{"coupling":8.21,"multiplicity":"d"}]}]},{"from":7.58,"to":7.68,"integration":2,"signals":[{"delta":7.63,"nbAtoms":2,"multiplicity":"m","atoms":[13,14],"diaIDs":["dg~@PABYflRYeWm[cn@`jjH@_iB@bUP","dg~@PIBYJlRYg]e[cnB@jjH@_iB@bUP"]}]}],"meta":{"mw":287.13916,"mf":"C11H14NI","em":287.017097,"unsaturation":5,"rn":"858676-60-5","mfcd":"MFCD07775752"}},{"smiles":"C=1(C(=CC=C(CN)C=1)CN2(CCCC2))","solvent":"CDCl3","nucleus":"1H","names":["4-(pyrrolidin-1-ylmethyl)benzylamine"],"ocl":{"idCode":"dg}@@@oIHdcDedUKmUP@U@@@","coordinates":"!BLCJNo{\\BUKo@fW\\CMpK~_s]}Mww~_{\\CM?p"},"jcampURL":"./jcamp/169277.jdx","ranges":[{"from":1.72,"to":1.82,"integration":4,"signals":[{"delta":1.77,"nbAtoms":4,"multiplicity":"m","atoms":[20,21,22,23],"diaIDs":["foAPB@DJALiMrnloAV]T@EUQPaPA~dD@bUP","foAPB@HJALiJrnloAV]T@EUQ@@RB@QJh"]}]},{"from":2.4400000000000004,"to":2.54,"integration":4,"signals":[{"delta":2.49,"nbAtoms":4,"multiplicity":"m","atoms":[14,15,16,17],"diaIDs":["foAPB@AFALiLrkrkNV]@PUUQ@@RB@QJh","foAPB@AJALyEEDdbhdsegPDEUTP@Ot``DRj@"]}]},{"from":3.54,"to":3.6399999999999997,"integration":1,"signals":[{"delta":3.59,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]},{"from":3.79,"to":3.8899999999999997,"integration":1,"signals":[{"delta":3.84,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]}],"meta":{"mw":190.28892,"mf":"C12H18N2","em":190.146998,"unsaturation":5}},{"smiles":"C(N1(CCCC1))C=2(C=C(I)C=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["1-(3-iodobenzyl)pyrrolidine"],"ocl":{"idCode":"dk^@`ABlrJIJEQJftx@Jjb@@","coordinates":"!BrOvH``E?r@MH?PF?b@KH?SBrsc|tnrAY"},"jcampURL":"./jcamp/169283.jdx","meta":{"mw":287.13916,"mf":"C11H14NI","em":287.017097,"unsaturation":5}},{"smiles":"C=1(C=CC(=CC=1)CN)(CN2(CCN(CCC2)C))","solvent":"CDCl3","nucleus":"1H","names":["4-[(4-methylperhydro-1,4-diazepin-1-yl)methyl]benzylamine"],"ocl":{"idCode":"fhip@@@\\BeRjl{{pUgUUTDAT@@@","coordinates":"!BD[~hGK\\BQFm`i[]}PKZJ[?y?MpH\\Es]}mwvw@k]}mpH"},"jcampURL":"./jcamp/169289.jdx","meta":{"mw":233.35762,"mf":"C14H23N3","em":233.189197,"unsaturation":5}},{"smiles":"C=2(C(CN1(C=CC=N1))=CC=C(C(=O)O)C=2)","solvent":"DMSO","nucleus":"1H","names":["4-(1H-pyrazol-1-ylmethyl)benzoic","acid","4-(1H-pyrazol-1-ylmethyl)benzoic acid","4-(1H-Pyrazol-1-ylmethyl)-benzoesäure"],"ocl":{"idCode":"foAP`@EZ@aInUuexJsf`@jeH@@","coordinates":"!B`PAwPda|BCvA@Db|bGrA`Dc|bKvNosCRpAfTNp"},"jcampURL":"./jcamp/169295.jdx","ranges":[{"from":5.8,"to":5.8999999999999995,"integration":2,"signals":[{"delta":5.85,"nbAtoms":2,"multiplicity":"s","atoms":[20,21],"diaIDs":["f`qPb@DD]xDsdTTTRRNTEKQjjAPIhaB`C}HHADj`","f`qPb@MFa`DrdmrnlhiN}S@AUJP@Ot``DRj@"]}]},{"from":6.6652499999999995,"to":6.77475,"integration":1,"signals":[{"delta":6.72,"nbAtoms":1,"multiplicity":"t","atoms":[24],"diaIDs":["f`qPb@DD]xDrdrnrnqJZMMM@AM@@Ot``DRj@"],"js":[{"coupling":1.9,"multiplicity":"t"}]}]},{"from":7.629925,"to":7.750075000000001,"integration":2,"signals":[{"delta":7.69,"nbAtoms":2,"multiplicity":"d","atoms":[18,19],"diaIDs":["f`qPb@AJMXDrdsJoLkNN}@PUSJP@Ot``DRj@","f`qPb@DD]xDsdTTTRRNTEKQjjAPIhaB`C}HHADj`"],"js":[{"coupling":8.06,"multiplicity":"d"}]}]},{"from":7.867625,"to":7.9723749999999995,"integration":1,"signals":[{"delta":7.92,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":1.9,"multiplicity":"d"}]}]},{"from":8.237237499999999,"to":8.3802625,"integration":3,"signals":[{"delta":8.29,"nbAtoms":1,"multiplicity":"d","atoms":[],"diaIDs":[],"js":[{"coupling":2.21,"multiplicity":"d"}]},{"delta":8.32,"nbAtoms":2,"multiplicity":"d","atoms":[16,17],"diaIDs":["f`qPb@MFxHDsdTTRbUTRYIwhHFJiR@A~dD@bUP"],"js":[{"coupling":8.21,"multiplicity":"d"}]}]},{"from":13.309999999999999,"to":13.41,"integration":1,"signals":[{"delta":13.36,"nbAtoms":1,"multiplicity":"m","atoms":[15],"diaIDs":["f`qPb@AJMXDrdsJoLkNN}@PUSJP@Ot``DRj@"]}]}],"meta":{"mw":202.2124,"mf":"C11H10N2O2","em":202.074228,"unsaturation":8,"rn":"160388-53-4","mfcd":"MFCD07186451","mpLow":"192","mpHigh":"193"}},{"smiles":"C=2(C(CN1(C=CC=N1))=CC=C(CO)C=2)","solvent":"CDCl3","nucleus":"1H","names":["[4-(1H-pyrazol-1-ylmethyl)phenyl]methanol","[4-(1H-Pyrazol-1-ylmethyl)phenyl]methanol"],"ocl":{"idCode":"dg}H@ITDee]YVx{h@JiR@@","coordinates":"!BBCuH_@`}`PAHoHa|`XAH?Hb}ck|ptl@YeCl"},"jcampURL":"./jcamp/169301.jdx","meta":{"mw":188.22928,"mf":"C11H12N2O","em":188.094963,"unsaturation":7,"rn":"160388-55-6","mfcd":"MFCD08435916","mpLow":"51","mpHigh":"53"}},{"smiles":"C=2(C(CN1(C=CC=N1))=CC=C(I)C=2)","solvent":"CDCl3","nucleus":"1H","names":["1-(4-iodobenzyl)-1H-pyrazole","1-(4-Iodbenzyl)-1H-pyrazol"],"ocl":{"idCode":"dk]@`AdJqIe]YZ[S`@jeH@@","coordinates":"!BRGpHOXD@RKrH_HF@ROrHoXz?LMK@FYP{"},"jcampURL":"./jcamp/169307.jdx","meta":{"mw":284.09546,"mf":"C10H9N2I","em":283.981046,"unsaturation":7,"rn":"143128-30-7","mfcd":"MFCD08435917","mpLow":"80","mpHigh":"81"}},{"smiles":"C=2(C(CN1(C=CC=N1))=CC=C(N)C=2)","solvent":"CDCl3","nucleus":"1H","names":["4-(1H-pyrazol-1-ylmethyl)aniline","4-(1H-Pyrazol-1-ylmethyl)anilin"],"ocl":{"idCode":"dk_@@@`tigyWrevZh@I@@","coordinates":"!BlPA@FSAR]xJBBC\\Cog}w`c^CmxMw`c^C"},"jcampURL":"./jcamp/169313.jdx","meta":{"mw":173.21834,"mf":"C10H11N3","em":173.095297,"unsaturation":7,"rn":"142335-61-3","mfcd":"MFCD03422514","mpLow":"67","mpHigh":"69"}},{"smiles":"C=2(C(CN1(C=CC=N1))=CC=C(C#N)C=2)","solvent":"CDCl3","nucleus":"1H","names":["4-(1H-pyrazol-1-ylmethyl)benzonitrile","4-(1H-Pyrazol-1-ylmethyl)-benzonitril"],"ocl":{"idCode":"dg@@@eTee]YVx{x@JiR@@","coordinates":"!BR@IH_@`}`PAHoHa|`XAH?Hb}ck|ptl@YeCl"},"jcampURL":"./jcamp/169319.jdx","meta":{"mw":183.21346,"mf":"C11H9N3","em":183.079647,"unsaturation":9,"rn":"179057-34-2","mfcd":"MFCD07687291","mpLow":"80","mpHigh":"82"}},{"smiles":"C=2(C(CN1(C=CC=N1))=CC=C(C(=O)OC)C=2)","solvent":"CDCl3","nucleus":"1H","names":["methyl","4-(1H-pyrazol-1-ylmethyl)benzoate","methyl 4-(1H-pyrazol-1-ylmethyl)benzoate","4-(1H-Pyrazol-1-ylmethyl)-benzoesäuremethylester"],"ocl":{"idCode":"f`qP`@MF@aIem]YQR]yj@BjT`@@","coordinates":"!B`PAwPda|MpLHOXD@RKrH_HF@ROrHoXz?LMK@FYP{"},"jcampURL":"./jcamp/169325.jdx","meta":{"mw":216.23928,"mf":"C12H12N2O2","em":216.089878,"unsaturation":8,"rn":"397328-86-8","mfcd":"MFCD08435918","mpLow":"45","mpHigh":"49"}},{"smiles":"C=2(C(CN1(C=CC=N1))=CC(C(O)=O)=CC=2)","solvent":"DMSO","nucleus":"1H","names":["3-(1H-pyrazol-1-ylmethyl)benzoic","acid"],"ocl":{"idCode":"foAP`@EZ@cHihdhUDnBlyh@JiR@@","coordinates":"!B_g|w?Xa}bOq~_xa}BGu~ot`BbGuNosCRpIeTnp"},"jcampURL":"./jcamp/169331.jdx","meta":{"mw":202.2124,"mf":"C11H10N2O2","em":202.074228,"unsaturation":8}},{"smiles":"C=2(C(CN1(C=CC=N1))=CC(I)=CC=2)","solvent":"CDCl3","nucleus":"1H","names":["1-(3-iodobenzyl)-1H-pyrazole","1-(3-Iodbenzyl)-1H-pyrazol"],"ocl":{"idCode":"dk]@`AdJsHhdhUDj[S`@jeH@@","coordinates":"!BbGvH?Gy?bGtH_Wz?R@JH_Tz?LMK@fUR{"},"jcampURL":"./jcamp/169337.jdx","meta":{"mw":284.09546,"mf":"C10H9N2I","em":283.981046,"unsaturation":7,"rn":"884507-56-6","mfcd":"MFCD08435919","mpLow":"51","mpHigh":"54"}},{"smiles":"C2(=CC=C(C(OC)=O)C=C2(CN1(C=CC=N1)))","solvent":"CDCl3","nucleus":"1H","names":["methyl","3-(1H-pyrazol-1-ylmethyl)benzoate"],"ocl":{"idCode":"f`qP`@MF@cHheLeBhdJSoMP@URd@@","coordinates":"!B_g|w?Xa}mpJH?Gy?bGtH_Wz?R@JH_Tz?LMK@fUR{"},"jcampURL":"./jcamp/169343.jdx","meta":{"mw":216.23928,"mf":"C12H12N2O2","em":216.089878,"unsaturation":8}},{"smiles":"O(C1(=CC=CC=C1))C2(=CC(C(Cl)=O)=CC=C2)","solvent":"CDCl3","nucleus":"1H","names":["3-phenoxybenzoyl","chloride","3-phenoxybenzoyl chloride","3-Phenoxybenzoylchlorid"],"ocl":{"idCode":"f`q@b@DBADIMrm|krSoS@DP@@@@","coordinates":"!BROq~`H`}R@K~_ta}bGuH@oz?RGw~ot`BRGuHoT`B"},"jcampURL":"./jcamp/169349.jdx","meta":{"mw":232.66546,"mf":"C13H9O2Cl","em":232.029107,"unsaturation":9,"rn":"3586-15-0","mfcd":"MFCD03424712","bpLow":"174","bpHigh":175,"bpPressure":12}},{"smiles":"S2(C(=C1(C(OCCO1)=C2Br))Br)","solvent":"CDCl3","nucleus":"1H","names":["5,7-dibromo-2,3-dihydrothieno[3,4-b][1,4]dioxine"],"ocl":{"idCode":"dmLDpJdLQ@clQIee\\feZZji`@","coordinates":"!BXAhXd~i`FJq}R@C~XFTBbOqH@Ox"},"jcampURL":"./jcamp/169355.jdx","meta":{"mw":299.96976,"mf":"C6H4O2Br2S","em":297.829872,"unsaturation":null}},{"smiles":"S1(C(CO)=NC=C1)","solvent":"CDCl3","nucleus":"1H","names":["1,3-thiazol-2-ylmethanol","1,3-Thiazol-2-ylmethanol"],"ocl":{"idCode":"gOyHLpDISOkSM@@","coordinates":"!BuxsHcFh@oqTU@D]d"},"jcampURL":"./jcamp/169361.jdx","meta":{"mw":115.1557,"mf":"C4H5NOS","em":115.009184,"unsaturation":null,"rn":"14542-12-2","mfcd":"MFCD06200855","mpLow":"62","mpHigh":"64"}},{"smiles":"C1(=CC=CC(N)=C1)(C2(=CSC(=N2)C))","solvent":"CDCl3","nucleus":"1H","names":["3-(2-methyl-1,3-thiazol-4-yl)aniline"],"ocl":{"idCode":"dk]@`Lt@cIEDUDeLiSif@H`@@","coordinates":"!B@c]_f\\n{PCDqos]}MpK~_s]}Mwtw@oy?"},"jcampURL":"./jcamp/169367.jdx","ranges":[{"from":2.64,"to":2.7399999999999998,"integration":3,"signals":[{"delta":2.69,"nbAtoms":3,"multiplicity":"s","atoms":[14,15,16],"diaIDs":["dg}@PFdIdpcHhdhcDeWZ\\@QRtP@RDADj`","dg}@PBdIdpaIf_YUntxHBeh`A~dHBIU@","dg}@PBdIdpcHhhieBepz\\DPRtP@RDADj`"]}]},{"from":3.6100000000000003,"to":3.71,"integration":2,"signals":[{"delta":3.66,"nbAtoms":2,"multiplicity":"s","atoms":[20,21],"diaIDs":["dg}@PBLIg@aIY]eZfvzfh@a@A~dHBIU@"]}]},{"from":6.525587499999999,"to":6.6544125,"integration":1,"signals":[{"delta":6.59,"nbAtoms":1,"multiplicity":"dt","atoms":[],"diaIDs":[],"js":[{"coupling":7.11,"multiplicity":"d"},{"coupling":2.21,"multiplicity":"t"}]}]}],"meta":{"mw":190.2694,"mf":"C10H10N2S","em":190.056468,"unsaturation":null}},{"smiles":"N1(C=NC=C1(CNC))(C)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-[(1-methyl-1H-imidazol-5-yl)methyl]amine","N-Methyl-N-[(1-methyl-1H-imidazol-5-yl)-methyl]-amin"],"ocl":{"idCode":"dig@@@sdiUwBZZj@@","coordinates":"!Bza}??f^SyQ?~_q}e^uP_YP"},"jcampURL":"./jcamp/169373.jdx","meta":{"mw":125.17434,"mf":"C6H11N3","em":125.095297,"unsaturation":3,"rn":"384821-19-6","mfcd":"MFCD07772801"}},{"smiles":"O1(C(C)=NC(=C1(C))C=O)","solvent":"CDCl3","nucleus":"1H","names":["2,5-dimethyl-1,3-oxazole-4-carbaldehyde"],"ocl":{"idCode":"difD@LAdeeffZVj@@","coordinates":"!B`DxlYpC~yQ?jGqbSGvU`YP"},"jcampURL":"./jcamp/169379.jdx","meta":{"mw":125.12658,"mf":"C6H7NO2","em":125.047679,"unsaturation":4}},{"smiles":"S1(C(C(=O)O)=C(N=C1C2(=CC=C(C=C2)Cl))C)","solvent":"DMSO","nucleus":"1H","names":["2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic","acid"],"ocl":{"idCode":"f`q`a@IN|BHDDILkljmQbmP@TuSB@@","coordinates":"!BG~jYpGlkGqkozklkGqigd~U`Yzq??a}eTqbYwwmT"},"jcampURL":"./jcamp/169385.jdx","ranges":[{"from":2.62,"to":2.7199999999999998,"integration":3,"signals":[{"delta":2.67,"nbAtoms":3,"multiplicity":"s","atoms":[20,21,22],"diaIDs":["fhi`c@E^BBYIDRBDfYweUf\\tZB@ijfD@GzPPBIU@","fhi`c@A^BBYxDJbLbbbTRRJTYKQhHIJjXP@_iA@HeT"]}]},{"from":7.5191375,"to":7.6408625,"integration":2,"signals":[{"delta":7.58,"nbAtoms":2,"multiplicity":"d","atoms":[18,19],"diaIDs":["fhi`c@LRTBYXDAbLbTRbtTJVhqwjejX@J@@_iA@HeT","fhi`c@A^BBYxDJbLbbbTRRJTYKQhHIJjXP@_iA@HeT"],"js":[{"coupling":8.69,"multiplicity":"d"}]}]},{"from":7.9391375,"to":8.0608625,"integration":2,"signals":[{"delta":8,"nbAtoms":2,"multiplicity":"d","atoms":[16,17],"diaIDs":["fhi`c@LRTBYXDAbLbTRbtTJVhqwjejX@J@@_iA@HeT"],"js":[{"coupling":8.69,"multiplicity":"d"}]}]}],"meta":{"mw":253.70852,"mf":"C11H8NO2ClS","em":252.996426,"unsaturation":null}},{"smiles":"C1(CN(C(=O)OC(C)(C)C)CCC1C=2(SC=C(CO)N=2))","solvent":"CDCl3","nucleus":"1H","names":["tert-butyl","4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate","tert-butyl 4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate","4-[4-(Hydroxymethyl)-1,3-thiazol-2-yl]-piperidin-1-carbonsäure-tert.-butylester"],"ocl":{"idCode":"fbuQb@LFt{p@cIEEhddbieIbbcTsUUSUU@@@","coordinates":"!BjNrgCDT`hEWJXK`tEk?cZJCUhEU?dYZ?hIVVo{cTXIUxuNZ?P@T"},"jcampURL":"./jcamp/169391.jdx","ranges":[{"from":1.4,"to":1.5,"integration":9,"signals":[{"delta":1.45,"nbAtoms":9,"multiplicity":"m","atoms":[33,34,35,36,37,38,39,40,41],"diaIDs":["fjmQa@AAqphIgpQdRdQfbRrbVQkQSUTuUTuT`@RB@QJh"]}]},{"from":1.5884749999999999,"to":1.791525,"integration":4,"signals":[{"delta":1.69,"nbAtoms":4,"multiplicity":"ddd","atoms":[22,23,24,25],"diaIDs":["fjmQa@DVxHhIdpQdTTRbVtTbSSIQSUTuTuUThaPp`C}HHADj`","fjmQa@DVxHhIdpQdTTRbVtTbSSIQSUTuTuUThaPr`C}HHADj`"],"js":[{"coupling":4.26,"multiplicity":"d"},{"coupling":12,"multiplicity":"d"},{"coupling":24.96,"multiplicity":"d"}]}]},{"from":1.9918375000000001,"to":2.1281625,"integration":4,"signals":[{"delta":2.06,"nbAtoms":4,"multiplicity":"dd","atoms":[22,23,24,25],"diaIDs":["fjmQa@DVxHhIdpQdTTRbVtTbSSIQSUTuTuUThaPp`C}HHADj`","fjmQa@DVxHhIdpQdTTRbVtTbSSIQSUTuTuUThaPr`C}HHADj`"],"js":[{"coupling":2.05,"multiplicity":"d"},{"coupling":12.48,"multiplicity":"d"}]}]},{"from":2.7592,"to":2.9208,"integration":4,"signals":[{"delta":2.84,"nbAtoms":4,"multiplicity":"t","atoms":[28,29,30,31],"diaIDs":["fjmQa@FZ]xHIf`QdTbbRRJRaT`mRUUSUUSUT`@RB@QJh","fjmQa@JVExHIe@PdrsmkmmDhZuMUUUMUL@C}HHADj`","fjmQa@BVQxHIg`PdwJ|kmmLxZuTmUUMUUBE@GzPPBIU@"],"js":[{"coupling":12.32,"multiplicity":"t"}]}]},{"from":3.0213,"to":3.1986999999999997,"integration":1,"signals":[{"delta":3.11,"nbAtoms":1,"multiplicity":"tt","atoms":[21],"diaIDs":["fjmQa@FBlzHIg`PdsKJo^mLehuUTuSUURbEBJ@Ot``DRj@"],"js":[{"coupling":3.79,"multiplicity":"t"},{"coupling":11.69,"multiplicity":"t"}]}]},{"from":4.13,"to":4.2299999999999995,"integration":4,"signals":[{"delta":4.18,"nbAtoms":4,"multiplicity":"m","atoms":[28,29,30,31],"diaIDs":["fjmQa@FZ]xHIf`QdTbbRRJRaT`mRUUSUUSUT`@RB@QJh","fjmQa@JVExHIe@PdrsmkmmDhZuMUUUMUL@C}HHADj`","fjmQa@BVQxHIg`PdwJ|kmmLxZuTmUUMUUBE@GzPPBIU@"]}]},{"from":4.679012500000001,"to":4.7809875,"integration":2,"signals":[{"delta":4.73,"nbAtoms":2,"multiplicity":"d","atoms":[26,27],"diaIDs":["fjmQa@FBlzHIg`PdsKJo^mLehuUTuSUURbEBB@Ot``DRj@","fjmQa@FBlzHIg`PdsKJo^mLehuUTuSUURbEBJ@Ot``DRj@"],"js":[{"coupling":0.79,"multiplicity":"d"}]}]},{"from":7.0200000000000005,"to":7.12,"integration":1,"signals":[{"delta":7.07,"nbAtoms":1,"multiplicity":"s","atoms":[],"diaIDs":[]}]}],"meta":{"mw":298.40568,"mf":"C14H22N2O3S","em":298.135113,"unsaturation":null,"rn":"864068-79-1","mfcd":"MFCD07368657","mpLow":"97","mpHigh":"101"}},{"smiles":"S1(C=2(N=CC=NC=2(C=C1(C(=O)O))))","solvent":"DMSO","nucleus":"1H","names":["thieno[2,3-b]pyrazine-6-carboxylic","acid","thieno[2,3-b]pyrazine-6-carboxylic acid","Thieno[2,3-b]pyrazin-6-carbonsäure"],"ocl":{"idCode":"dcmD`LFU@HRfYVrX]hIAb@@","coordinates":"!BZLpWs@AYE\\A_y^k@EO`T^Ee?~qSeP@"},"jcampURL":"./jcamp/169397.jdx","meta":{"mw":180.18676,"mf":"C7H4N2O2S","em":179.999348,"unsaturation":null,"rn":"59944-79-5","mfcd":"MFCD07371382","mpLow":"220"}},{"smiles":"C2(=CC(N1(C=CC=N1))=CC=C2)(C=O)","solvent":"CDCl3","nucleus":"1H","names":["3-(1H-pyrazol-1-yl)benzaldehyde","3-(1H-Pyrazol-1-yl)-benzaldehyd"],"ocl":{"idCode":"dk]H@NdDee[mX]M`BJT`@","coordinates":"!BbHIH?X`B@[}H?T`CbHHA_}@mChBTQLAf"},"jcampURL":"./jcamp/169403.jdx","meta":{"mw":172.18652,"mf":"C10H8N2O","em":172.063663,"unsaturation":8,"rn":"852227-92-0","mfcd":"MFCD06740321","mpLow":"38","mpHigh":"39"}},{"smiles":"C2(=CC(N1(C=CC=N1))=CC=C2)(CO)","solvent":"CDCl3","nucleus":"1H","names":["[3-(1H-pyrazol-1-yl)phenyl]methanol","[3-(1H-Pyrazol-1-yl)-phenyl]-methanol"],"ocl":{"idCode":"dk]H@NdDee[mX]N`BJT`@","coordinates":"!BBDIH@pbB`[}H@|bCBHJA_sBm}hBTQLCf"},"jcampURL":"./jcamp/169409.jdx","meta":{"mw":174.2024,"mf":"C10H10N2O","em":174.079313,"unsaturation":7,"rn":"864068-80-4","mfcd":"MFCD06740322"}},{"smiles":"C12(=CC(=CC=C2(SC=C1C=O))Br)","solvent":"CDCl3","nucleus":"1H","names":["5-bromobenzo[b]thiophene-3-carbaldehyde"],"ocl":{"idCode":"dclHPMCDDHrJIJYPtps@ASI@@","coordinates":"!Bjsm_Qekojsmkv}ko_{ygx~Uoxqb?TP"},"jcampURL":"./jcamp/169415.jdx","meta":{"mw":241.1077,"mf":"C9H5OBrS","em":239.924446,"unsaturation":null}},{"smiles":"C12(=CC(=CC=C2(SC=C1CO))Br)","solvent":"CDCl3","nucleus":"1H","names":["(5-bromo-3-benzo[b]thienyl)methanol","(5-Brom-3-benzo[b]thienyl)-methanol"],"ocl":{"idCode":"dclHPMCDDHrJIJYPtps@ASQ@@","coordinates":"!Brwo_IakoJ{lknyko_?xgdzWodyb?LP"},"jcampURL":"./jcamp/169421.jdx","meta":{"mw":243.12358,"mf":"C9H7OBrS","em":241.940096,"unsaturation":null,"rn":"852180-52-0","mfcd":"MFCD08060475","mpLow":"79","mpHigh":"81"}},{"smiles":"C1(COCCN1C=2(C=CC=C(C=2)CNC))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-(3-morpholin-4-ylbenzyl)amine"],"ocl":{"idCode":"foAQ@@JVAdbRrbRaQJJuUT@ET@@@","coordinates":"!Bm?s~o{_}mww~o{\\CmpK~_s_}mww~_{_|mwvw@`"},"jcampURL":"./jcamp/169427.jdx","meta":{"mw":206.28792,"mf":"C12H18N2O","em":206.141913,"unsaturation":5}},{"smiles":"C=2(C=C(C1(=CC=CO1))ON=2)(CO)","solvent":"CDCl3","nucleus":"1H","names":["[5-(2-furyl)isoxazol-3-yl]methanol","[5-(2-Furyl)-isoxazol-3-yl]-methanol"],"ocl":{"idCode":"dcnL@HCiReem\\i]iffjP@","coordinates":"!Bi|sh[Fk`xATehAOhzFrZGw?QfML@PP"},"jcampURL":"./jcamp/169433.jdx","ranges":[{"from":4.75,"to":4.85,"integration":2,"signals":[{"delta":4.8,"nbAtoms":2,"multiplicity":"s","atoms":[13,14],"diaIDs":["dk^L`BQiBYR[evUntzfffibJ@_iB@bUP"]}]},{"from":6.45,"to":6.586525,"integration":2,"signals":[{"delta":6.5,"nbAtoms":1,"multiplicity":"s","atoms":[12],"diaIDs":["dk^L`FHUBYRYf{TftyjZZi@GzP`HeT"]},{"delta":6.53,"nbAtoms":1,"multiplicity":"dd","atoms":[18],"diaIDs":["dk^L`BaiBYRUevUntzfffi@GzP`HeT"],"js":[{"coupling":1.74,"multiplicity":"d"},{"coupling":3.48,"multiplicity":"d"}]}]},{"from":6.84585,"to":6.95415,"integration":1,"signals":[{"delta":6.9,"nbAtoms":1,"multiplicity":"d","atoms":[15],"diaIDs":["dk^L`IKcBYRYgmtfeYjYji@GzP`HeT"],"js":[{"coupling":3.32,"multiplicity":"d"}]}]},{"from":7.488025,"to":7.591975,"integration":1,"signals":[{"delta":7.54,"nbAtoms":1,"multiplicity":"d","atoms":[17],"diaIDs":["dk^L`IScBYRYWetjeZZije@GzP`HeT"],"js":[{"coupling":1.58,"multiplicity":"d"}]}]}],"meta":{"mw":165.14758,"mf":"C8H7NO3","em":165.042594,"unsaturation":6,"rn":"852180-63-3","mfcd":"MFCD07772820","mpLow":"90","mpHigh":"91"}},{"smiles":"Cl.C1(=CC=C(C(=C1)CN)C2(=CC=CS2))","solvent":"DMSO","nucleus":"1H","names":["1-(2-thien-2-ylphenyl)methanamine","hydrochloride","1-(2-thien-2-ylphenyl)methanamine hydrochloride","1-(2-Thien-2-ylphenyl)-methanamin Hydrochlorid"],"ocl":{"idCode":"dg^@PKBH`HpJJIPqITvgThDE@@@","coordinates":"!BpeEOtiQDm{tN`KvHmwrA_{^}?`AwoPF?M?p"},"jcampURL":"./jcamp/169439.jdx","meta":{"mw":225.74228,"mf":"C11H12NClS","em":225.037896,"unsaturation":null,"rn":"863991-95-1","mfcd":"MFCD07772821","mpLow":"187","mpHigh":"189"}},{"smiles":"C2(=CC(=CC(N1(CCCC1))=C2)CN)","solvent":"CDCl3","nucleus":"1H","names":["(3-pyrrolidin-1-ylphenyl)methylamine","(3-Pyrrolidin-1-ylphenyl)-methylamin"],"ocl":{"idCode":"dk]@@@OIHhddXVzUjB`J`@@","coordinates":"!Bm{vN`CCMm?pA_|BfeHRw?[]}?g~w@k]}"},"jcampURL":"./jcamp/169445.jdx","meta":{"mw":176.26204,"mf":"C11H16N2","em":176.131348,"unsaturation":5,"rn":"175696-70-5","mfcd":"MFCD07772827"}},{"smiles":"C=1(C=C(N)C=CC=1)(N2(CCCC2))","solvent":"CDCl3","nucleus":"1H","names":["3-pyrrolidin-1-ylaniline","3-Pyrrolidin-1-ylanilin"],"ocl":{"idCode":"dcm@@@WIHhddXwSmPTDP@@","coordinates":"!BMwuNPCAMMpK~orBfuHPw_S]}MpK~_p"},"jcampURL":"./jcamp/169451.jdx","meta":{"mw":162.23516,"mf":"C10H14N2","em":162.115698,"unsaturation":5,"rn":"115833-93-7","mfcd":"MFCD05259334"}},{"smiles":"C=1(C(=CC(=CC=1)CN2(CCOCC2))C=O)","solvent":"CDCl3","nucleus":"1H","names":["3-(morpholinomethyl)benzaldehyde","3-(Morpholinomethyl)-benzaldehyd"],"ocl":{"idCode":"foA``@I@]dRbRaTRSNV\\p@UUQ@@@","coordinates":"!BrKpHO\\b|ok?pOPb}og?H_@`}og?HoH`}BKuH_@"},"jcampURL":"./jcamp/169457.jdx","meta":{"mw":205.2561,"mf":"C12H15NO2","em":205.110279,"unsaturation":6,"rn":"446866-83-7","mfcd":"MFCD07782413","mpLow":"63","mpHigh":"64"}},{"smiles":"C=1(C(=CC(=CC=1)CN2(CCOCC2))N)","solvent":"CDCl3","nucleus":"1H","names":["3-(morpholin-4-ylmethyl)aniline","3-(Morpholin-4-ylmethyl)-anilin"],"ocl":{"idCode":"dg}H@JLDiWVUbk[jj`BH@@","coordinates":"!BMpNA@K]B]xJA@G]BupOwPky?uxLw@w]Bok|"},"jcampURL":"./jcamp/169463.jdx","meta":{"mw":192.26104,"mf":"C11H16N2O","em":192.126263,"unsaturation":5,"rn":"123207-48-7","mfcd":"MFCD03074538","mpLow":"73","mpHigh":"75"}},{"smiles":"C1(=CSC(=N1)C)(C2(=CC=C(N=C=O)C=C2))","solvent":"CDCl3","nucleus":"1H","names":["4-(4-isocyanatophenyl)-2-methyl-1,3-thiazole"],"ocl":{"idCode":"foAQB@LF\\@HrQQEQIYKEEZif@BV@@@","coordinates":"!B@m]_V\\n{PMGQO}]}mxJ~O}_}UxM~_}\\CmtKW@p"},"jcampURL":"./jcamp/169469.jdx","meta":{"mw":216.26352,"mf":"C11H8N2OS","em":216.035733,"unsaturation":null}},{"smiles":"C1(=CSC(=N1)C)(C2(=CC=C(CBr)C=C2))","solvent":"CDCl3","nucleus":"1H","names":["4-[4-(bromomethyl)phenyl]-2-methyl-1,3-thiazole"],"ocl":{"idCode":"dg~@PICDLHRVUvU[mN`@iZH@@","coordinates":"!BbCwH_@D@|CwH?Bb|bKwH@cBMsdCTaB@fPMD"},"jcampURL":"./jcamp/169475.jdx","meta":{"mw":268.1774,"mf":"C11H10NBrS","em":266.97173,"unsaturation":null}},{"smiles":"C1(=C2(N(C=CC2(=CC(=C1)N))C))","solvent":"DMSO","nucleus":"1H","names":["1-methyl-1H-indol-5-amine","1-Methyl-1H-indol-5-amin"],"ocl":{"idCode":"dmM@@@UJf]|fFZ`PJ@@","coordinates":"!BGyjlFNh_?`CW_YNXmxJw`c_}]xH"},"jcampURL":"./jcamp/169481.jdx","meta":{"mw":146.1924,"mf":"C9H10N2","em":146.084398,"unsaturation":6,"rn":"102308-97-4","mfcd":"MFCD03839873","mpLow":"102","mpHigh":"103"}},{"smiles":"C=2(C=CC(C1(=CC=CC(=C1)C=O))=NC=2)","solvent":"CDCl3","nucleus":"1H","names":["3-pyrid-2-ylbenzaldehyde","3-Pyrid-2-ylbenzaldehyd"],"ocl":{"idCode":"dg~H@IAIYV{UaNv@H@@@@","coordinates":"!BRHKH?TbB@W?H_Ta}R@K~ota}?`CH@dbB?`@"},"jcampURL":"./jcamp/169487.jdx","meta":{"mw":183.20946,"mf":"C12H9NO","em":183.068414,"unsaturation":9,"rn":"85553-53-3","mfcd":"MFCD02684103"}},{"smiles":"C=1(C(=CN=CN=1)C2(=CC(=CC=C2)CNC))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-(3-pyrimidin-5-ylbenzyl)amine"],"ocl":{"idCode":"foAp@@@XmdbRVbRaQJJt@D@EP@@@","coordinates":"!B_hBw_[_|mpIw?[]}MpI~_{]}MpO~_{\\Bmwtw@`"},"jcampURL":"./jcamp/169493.jdx","meta":{"mw":199.25622,"mf":"C12H13N3","em":199.110947,"unsaturation":8}},{"smiles":"C=1(C=C(C=NC=1)C2(=C(C=CC=C2)C(=O)O))","solvent":"DMSO","nucleus":"1H","names":["2-pyrid-3-ylbenzoic","acid"],"ocl":{"idCode":"foA``@C@PdwLl{buYsPP@@@@@","coordinates":"!BuwtwPgz?RKwW?Tc|oc}~O?x@RGuW?T`Br@IH_P"},"jcampURL":"./jcamp/169499.jdx","meta":{"mw":199.20846,"mf":"C12H9NO2","em":199.063329,"unsaturation":9}},{"smiles":"C=1(C=C(C=NC=1)C2(=C(C=CC=C2)CNC))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-(2-pyridin-3-ylbenzyl)amine"],"ocl":{"idCode":"foAP@@@VrQISSQIDcMF@H@`h@@@","coordinates":"!BMwuH__y??k?W?Ta}mxI~O}_}_hAW?Wx?uxK~`@"},"jcampURL":"./jcamp/169505.jdx","meta":{"mw":198.26816,"mf":"C13H14N2","em":198.115698,"unsaturation":8}},{"smiles":"C=2(OCCN1(CCOCC1))(C(=CC=CC=2)CN)","solvent":"CDCl3","nucleus":"1H","names":["[2-(2-morpholinoethoxy)phenyl]methylamine","[2-(2-Morpholinoethoxy)-phenyl]-methylamin"],"ocl":{"idCode":"fhiP`@JA@IJUuVYTeG^jjj@`h@@","coordinates":"!B@X@w_S\\BmpJw?S\\BMwtw@c]}MpK~os]}?h@w__y?MpH"},"jcampURL":"./jcamp/169511.jdx","meta":{"mw":236.3138,"mf":"C13H20N2O2","em":236.152478,"unsaturation":5,"rn":"540753-13-7","mfcd":"MFCD08060517","bpLow":"154","bpHigh":156,"bpPressure":0.68}},{"smiles":"C=1(C=C(C=CC=1)C=O)(OCCN2(CCOCC2))","solvent":"CDCl3","nucleus":"1H","names":["3-(2-morpholin-4-ylethoxy)benzaldehyde"],"ocl":{"idCode":"fhia`@M@xEIYV}YU`oAX@bjjb@@","coordinates":"!BR@IH_T`B?g}H_Xa}R@K~ota}R@IH_Xc|?k}H_Xa}_k|"},"jcampURL":"./jcamp/169517.jdx","meta":{"mw":235.28198,"mf":"C13H17NO3","em":235.120844,"unsaturation":6}},{"smiles":"C=1(C=C(C=CC=1)CO)(OCCN2(CCOCC2))","solvent":"CDCl3","nucleus":"1H","names":["[3-(2-morpholinoethoxy)phenyl]methanol","[3-(2-Morpholinoethoxy)-phenyl]-methanol"],"ocl":{"idCode":"fhia`@J@DGIDeddhdhRTlzjjh@J`@@","coordinates":"!B@X@w_S\\BmpJw?S\\BMwtw@c]}MpK~os]}Mww~_s\\BMwt"},"jcampURL":"./jcamp/169523.jdx","meta":{"mw":237.29786,"mf":"C13H19NO3","em":237.136494,"unsaturation":5,"rn":"857284-07-2","mfcd":"MFCD07772846","mpLow":"55","mpHigh":"60"}},{"smiles":"C=1(C(=CC(=NC=1)Cl)CO)","solvent":"CDCl3","nucleus":"1H","names":["(2-chloro-4-pyridinyl)methanol","(2-Chlor-4-pyridinyl)-methanol"],"ocl":{"idCode":"difH`DDHaIeWih@J@@","coordinates":"!BR@JH__x@R@IH@ox@?h@w@`"},"jcampURL":"./jcamp/169529.jdx","meta":{"mw":143.57264,"mf":"C6H6NOCl","em":143.013791,"unsaturation":4,"rn":"100704-10-7","mfcd":"MFCD06858767","mpLow":"65.5","mpHigh":"67.5"}},{"smiles":"C=1(C(=CC(Cl)=NC=1)C(C)=O)","solvent":"CDCl3","nucleus":"1H","names":["1-(2-chloropyridin-4-yl)ethanone","1-(2-Chlorpyridin-4-yl)-ethanon"],"ocl":{"idCode":"deVH`DDHaIeWjZ@BX@@","coordinates":"!Bb@JH?Wx@b@JH@oz@_`BH?C_|"},"jcampURL":"./jcamp/169535.jdx","meta":{"mw":155.58364,"mf":"C7H6NOCl","em":155.013791,"unsaturation":5,"rn":"23794-15-2","mfcd":"MFCD07699406","mpLow":"36.5","mpHigh":"39"}},{"smiles":"C=1(C(=CC(=NC=1)Cl)CNC)","solvent":"CDCl3","nucleus":"1H","names":["N-[(2-chloropyridin-4-yl)methyl]-N-methylamine","N-[(2-Chlorpyridin-4-yl)-methyl]-N-methylamin"],"ocl":{"idCode":"deU@`DDHaIeWZZ@Bh@@","coordinates":"!BR@IH_Wx@R@IH`oz@_h@w@k]}"},"jcampURL":"./jcamp/169541.jdx","meta":{"mw":156.61546,"mf":"C7H9N2Cl","em":156.045425,"unsaturation":4,"rn":"748187-76-0","mfcd":"MFCD06654462"}},{"smiles":"C=1(C(=CC=C(C=1)C(=O)O)C=2(N=CC=CN=2))","solvent":"DMSO","nucleus":"1H","names":["4-pyrimidin-2-ylbenzoic","acid","4-pyrimidin-2-ylbenzoic acid","4-Pyrimidin-2-ylbenzoesäure"],"ocl":{"idCode":"foAP`@EZ@aInUvUxJsf`@`@@@@","coordinates":"!BoK^}mx@~?C\\bB@C^@K{BBHA~oM^BBHB~@KyBb@"},"jcampURL":"./jcamp/169547.jdx","meta":{"mw":200.19652,"mf":"C11H8N2O2","em":200.058578,"unsaturation":9,"rn":"199678-12-1","mfcd":"MFCD01318668","mpLow":"238","mpHigh":"240"}},{"smiles":"C=1(C=NC(=NC=1)C2(=CC=CC(=C2)C(Cl)=O))","solvent":"CDCl3","nucleus":"1H","names":["3-pyrimidin-2-ylbenzoyl","chloride"],"ocl":{"idCode":"foAQB@EZPBHR[e[m^RlzX@`@@@@","coordinates":"!BROpA`Hb}rOq~_tb}bKwH_Kz?BKtA@La|rOrA@@"},"jcampURL":"./jcamp/169553.jdx","meta":{"mw":218.64258,"mf":"C11H7N2OCl","em":218.02469,"unsaturation":9}},{"smiles":"C=2(C=NC(C1(=CC=CC(=C1)CO))=NC=2)","solvent":"CDCl3","nucleus":"1H","names":["(3-pyrimidin-2-ylphenyl)methanol","(3-Pyrimidin-2-ylphenyl)-methanol"],"ocl":{"idCode":"dg}H@ITDee[mVD{h@`@@@@","coordinates":"!BR@IH_T`B?g?H_Xa}ROq~oxb}?`AH?D`B@P@"},"jcampURL":"./jcamp/169559.jdx","meta":{"mw":186.2134,"mf":"C11H10N2O","em":186.079313,"unsaturation":8,"rn":"892502-12-4","mfcd":"MFCD09064977"}},{"smiles":"C=2(C(N1(CCOCC1))=C(S(Cl)(=O)=O)C=C(C=2)C(F)(F)F)","solvent":"CDCl3","nucleus":"1H","names":["2-morpholino-5-(trifluoromethyl)benzenesulfonyl","chloride"],"ocl":{"idCode":"fbuab`NHqdDQ@HCHQdDrFQRFJIQIKRJQoYe``hjjb@@","coordinates":"!Bb@HdiAndBOtA_?@B]{uH?X`Cuwq~_?@BBHJwoW^}ROu~@Oi_`W|"},"jcampURL":"./jcamp/169565.jdx","meta":{"mw":329.72534,"mf":"C11H11NO3ClF3S","em":329.010025,"unsaturation":null}},{"smiles":"C(C=2(C=CC=CC=2(B1(OC(C(O1)(C)C)(C)C))))OC=3(C=CC=CC=3)","solvent":"CDCl3","nucleus":"1H","names":["4,4,5,5-tetramethyl-2-[2-(phenoxymethyl)phenyl]-1,3,2-dioxaborolane","4,4,5,5-Tetramethyl-2-[2-(phenoxymethyl)-phenyl]-1,3,2-dioxaborolan"],"ocl":{"idCode":"fnsAb@@LBb`rQRJJVFIHjIKCG^jvjjhBB`@`@@","coordinates":"!BWtXnopOWM?rzHL|Mr@Lw?Al[`W|HPdaC]{uH`paBuwrwoPF?uwrwo[\\}Mwp"},"jcampURL":"./jcamp/169571.jdx","meta":{"mw":310.19962,"mf":"C19H23O3B","em":310.174025,"unsaturation":null,"rn":"912569-55-2","mfcd":"MFCD09064986","mpLow":"58.5","mpHigh":"59.5"}},{"smiles":"C=1(C(=CC=CC=1OCCCN(C)C)C=O)","solvent":"CDCl3","nucleus":"1H","names":["3-[3-(dimethylamino)propoxy]benzaldehyde","3-[3-(Dimethylamino)-propoxy]-benzaldehyd"],"ocl":{"idCode":"do~D@CCdee[uYaX@bjh@@","coordinates":"!BbOw~_xa}mww~_?y?bGvw_X`BbGvH@ha}bGs~op"},"jcampURL":"./jcamp/169577.jdx","meta":{"mw":207.27198,"mf":"C12H17NO2","em":207.125929,"unsaturation":5,"rn":"26815-13-4","mfcd":"MFCD09064988"}},{"smiles":"C=1(C(=CC=CC=1OCCCN(C)C)C#N)","solvent":"CDCl3","nucleus":"1H","names":["3-[3-(dimethylamino)propoxy]benzonitrile","3-[3-(Dimethylamino)-propoxy]-benzonitril"],"ocl":{"idCode":"do}H@MLDieUm{ehHJKh@@","coordinates":"!B]pJH?Ox@]?vH_[_|m?rH?Ox@mwvH__x@bGs~op"},"jcampURL":"./jcamp/169583.jdx","meta":{"mw":204.27204,"mf":"C12H16N2O","em":204.126263,"unsaturation":6,"rn":"209538-81-8","mfcd":"MFCD09064991"}},{"smiles":"C=1(C=C(C=CC=1OCCCN(C)C)C=O)","solvent":"CDCl3","nucleus":"1H","names":["4-[3-(dimethylamino)propoxy]benzaldehyde","4-[3-(Dimethylamino)-propoxy]-benzaldehyd"],"ocl":{"idCode":"do~D@C@Tee]UYnX@Jjh@@","coordinates":"!Bb@JH?_y?b@JH?Xa}B@JH_X`BbGvH@ha}bGs~op"},"jcampURL":"./jcamp/169589.jdx","meta":{"mw":207.27198,"mf":"C12H17NO2","em":207.125929,"unsaturation":5,"rn":"26934-35-0","mfcd":"MFCD00011581"}},{"smiles":"C=1(C=CC=CC=1OCCCN(C)C)(C=O)","solvent":"CDCl3","nucleus":"1H","names":["2-[3-(dimethylamino)propoxy]benzaldehyde"],"ocl":{"idCode":"do~D@CBdefU}[iXHHjh@@","coordinates":"!BbOrH?_y?bOqw_Pc}bGuw?@c|]wuw?G]}]ws~op"},"jcampURL":"./jcamp/169595.jdx","meta":{"mw":207.27198,"mf":"C12H17NO2","em":207.125929,"unsaturation":5}},{"smiles":"C=1(C=CC=CC=1(OCCCN(C)C))(Br)","solvent":"CDCl3","nucleus":"1H","names":["3-(2-bromophenoxy)-N,N-dimethylpropylamine"],"ocl":{"idCode":"dg^H`MHLQIfU}Ya``bj`@@","coordinates":"!BbOw~_xc|]wtH?Xa}]?pH?G]}]?qw_W]|?k|"},"jcampURL":"./jcamp/169601.jdx","meta":{"mw":258.15804,"mf":"C11H16NOBr","em":257.041525,"unsaturation":4}},{"smiles":"C=1(C=CC=CC=1OCCCN(C)C)(C#N)","solvent":"CDCl3","nucleus":"1H","names":["2-[3-(dimethylamino)propoxy]benzonitrile","2-[3-(Dimethylamino)-propoxy]-benzonitril"],"ocl":{"idCode":"do}H@ELLdTRbRVLGZB`lj@@","coordinates":"!BB@Iw?Ox@BOuw_[_|bOpH?G_|m?rH_W]}]ws~op"},"jcampURL":"./jcamp/169607.jdx","meta":{"mw":204.27204,"mf":"C12H16N2O","em":204.126263,"unsaturation":6,"rn":"910037-05-7","mfcd":"MFCD09064997"}},{"smiles":"Cl.C1(=CC=CC=C1C(O)=O)(N2(CCCN(CC2)C))","solvent":"DMSO","nucleus":"1H","names":["2-(4-methylperhydro-1,4-diazepin-1-yl)benzoic","acid","hydrochloride","0.5","hydrate","2-(4-methylperhydro-1,4-diazepin-1-yl)benzoic acid hydrochloride 0.5 hydrate","2-(4-Methylperhydro-1,4-diazepin-1-yl)-benzoesäure Hydrochlorid Hemihydrat"],"ocl":{"idCode":"fdiPb@N^a`DP`msKNzrMxKPPTUTP@@","coordinates":"!Bpghw_S\\B?k}H_S]}R@K~_?y?dPChhs]}QIQ`VdAIBe@\\z@"},"jcampURL":"./jcamp/169613.jdx","meta":{"mw":270.75886,"mf":"C13H19N2O2Cl","em":270.113505,"unsaturation":5,"rn":"921938-77-4","mfcd":"MFCD09065004","mpLow":"167","mpHigh":"173"}},{"smiles":"N=2(N(C=CC=2(C=1(C=CC=C(C=1)C=O)))C)","solvent":"CDCl3","nucleus":"1H","names":["3-(1-methyl-1H-pyrazol-3-yl)benzaldehyde","3-(1-Methyl-1H-pyrazol-3-yl)-benzaldehyd"],"ocl":{"idCode":"dg}H@ItDee[mVGSX@aib@@","coordinates":"!BOFW~L?pe?RW~d?zS@bW}I_xS@OxBI_xS?aL"},"jcampURL":"./jcamp/169619.jdx","meta":{"mw":186.2134,"mf":"C11H10N2O","em":186.079313,"unsaturation":8,"rn":"179056-79-2","mfcd":"MFCD08669912"}},{"smiles":"N1(C(C)=NC=C1)(C=2(C(=CC=CC=2)C#N))","solvent":"CDCl3","nucleus":"1H","names":["2-(2-methyl-1H-imidazol-1-yl)benzonitrile","2-(2-Methyl-1H-imidazol-1-yl)-benzonitril"],"ocl":{"idCode":"dg@@@kTefV^^W[xHJFR@@","coordinates":"!BbOvH@t`B?g|A@Ha}bGugKA`l_g|ZhN?eyZ@"},"jcampURL":"./jcamp/169625.jdx","meta":{"mw":183.21346,"mf":"C11H9N3","em":183.079647,"unsaturation":9,"rn":"892502-27-1","mfcd":"MFCD09065013","mpLow":"102","mpHigh":"104"}},{"smiles":"N1(C(=NC=C1)C)(C=2(C=C(C=CC=2)C(O)=O))","solvent":"DMSO","nucleus":"1H","names":["3-(2-methyl-1H-imidazol-1-yl)benzoic","acid","3-(2-methyl-1H-imidazol-1-yl)benzoic acid","3-(2-Methyl-1H-imidazol-1-yl)-benzoesäure"],"ocl":{"idCode":"foAP`@AF@aInUnyyHsf`BJYH@@","coordinates":"!BbGw~_xc|?`AH_Tc|bOs~@@a}yrpXKAi`G~WeX@"},"jcampURL":"./jcamp/169631.jdx","meta":{"mw":202.2124,"mf":"C11H10N2O2","em":202.074228,"unsaturation":8,"rn":"898289-59-3","mfcd":"MFCD09065014","mpLow":"182.5","mpHigh":"184.5"}},{"smiles":"N1(C(=NC=C1)C)(C2(=CC=CC(=C2)CN))","solvent":"CDCl3","nucleus":"1H","names":["3-(2-methyl-1H-imidazol-1-yl)benzylamine"],"ocl":{"idCode":"dg@@@r|dTRLRTNTnmS@AT@@","coordinates":"!Bi^|@?abS[vTZ{?z?uwvHo_x?_k?H_S]}?k|"},"jcampURL":"./jcamp/169637.jdx","meta":{"mw":187.24522,"mf":"C11H13N3","em":187.110947,"unsaturation":7}},{"smiles":"N1(C(=NC=C1)C)(C2(=CC=C(C=C2)CN))","solvent":"CDCl3","nucleus":"1H","names":["4-(2-methyl-1H-imidazol-1-yl)benzylamine","4-(2-Methyl-1H-imidazol-1-yl)-benzylamin"],"ocl":{"idCode":"dg@@@r|dTRLRVVTnmS@AT@@","coordinates":"!BY^|@?abS[vTZ{?z?bKwWoWz??k?W_Wz?Mwt"},"jcampURL":"./jcamp/169643.jdx","meta":{"mw":187.24522,"mf":"C11H13N3","em":187.110947,"unsaturation":7,"rn":"883291-45-0","mfcd":"MFCD06617944","mpLow":"90.5","mpHigh":"91.5"}},{"smiles":"N1(C(=NC=C1)C)(C=2(C=CC(=CC=2)C(O)=O)).Cl","solvent":"DMSO","nucleus":"1H","names":["4-(2-methyl-1H-imidazol-1-yl)benzoic","acid","hydrochloride","hydrate","4-(2-Methyl-1H-imidazol-1-yl)benzoic acid hydrochloride hydrate","4-(2-Methyl-1H-imidazol-1-yl)-benzoesäure Hydrochlorid Hydrat"],"ocl":{"idCode":"f`aPb@EVa`DP`mrnsHiV|t@ESI@@@","coordinates":"!BUmFH_@a}@PBH?G\\B@PC~`G\\B@PAgkAblzjCoYVV`"},"jcampURL":"./jcamp/169649.jdx","meta":{"mw":238.67334,"mf":"C11H11N2O2Cl","em":238.050905,"unsaturation":7,"rn":"921938-78-5","mfcd":"MFCD09258631","mpLow":"313","mpHigh":"315"}},{"smiles":"N1(N=CC=C1(S(Cl)(=O)=O))(C)","solvent":"CDCl3","nucleus":"1H","names":["1-methyl-1H-pyrazole-5-sulfonyl","chloride","1-methyl-1H-pyrazole-5-sulfonyl chloride","1-Methyl-1H-pyrazol-5-sulfonylchlorid"],"ocl":{"idCode":"deUDPJyLBH`HrJPqQ]LmMR@@","coordinates":"!BilA~@K?~xAhXdqi`FJs~_pC~"},"jcampURL":"./jcamp/169655.jdx","meta":{"mw":180.6147,"mf":"C4H5N2O2ClS","em":179.976025,"unsaturation":null,"rn":"1020721-61-2","mfcd":"MFCD09065021"}},{"smiles":"N1(C(=C(C(C(F)(F)F)=N1)C(O)=O)Cl)(C)","solvent":"DMSO","nucleus":"1H","names":["5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic","acid","5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid","5-Chlor-1-methyl-3-(trifluormethyl)-1H-pyrazol-4-carbonsäure"],"ocl":{"idCode":"dg]DHDJUBHvPNPnPrJJJEQRDuMUMT`@","coordinates":"!BXAhXd~i`FJs~_pC~Tq`lFMKPosGMtH@q[th"},"jcampURL":"./jcamp/169661.jdx","meta":{"mw":228.55676,"mf":"C6H4N2O2ClF3","em":227.991339,"unsaturation":4,"rn":"128455-63-0","mfcd":"MFCD00215443","mpLow":"201","mpHigh":"202"}},{"smiles":"C1(=C(C=CC(C(=O)O)=C1)OC)(OC2(CCCC2))","solvent":"DMSO","nucleus":"1H","names":["3-(cyclopentyloxy)-4-methoxybenzoic","acid","3-(cyclopentyloxy)-4-methoxybenzoic acid","3-(Cyclopentyloxy)-4-methoxybenzoesäure"],"ocl":{"idCode":"fhi@P@@HEiInUmYWdoAZ@Hjjb@@","coordinates":"!B@Q~WwZc]ZLK~Wzc]ZKvhpoy__`BhoZ^lFFq~_~i`YV@"},"jcampURL":"./jcamp/169667.jdx","meta":{"mw":236.26604,"mf":"C13H16O4","em":236.10486,"unsaturation":6,"rn":"144036-17-9","mfcd":"MFCD00219797","mpLow":"164","mpHigh":"166"}},{"smiles":"C1(N(C)C)(CCOCC1)(CN)","solvent":"CDCl3","nucleus":"1H","names":["4-(aminomethyl)-N,N-dimethyltetrahydro-2H-pyran-4-amine","4-(Aminomethyl)-N,N-dimethyltetrahydro-2H-pyran-4-amin"],"ocl":{"idCode":"dmuH@FTDiWfRjjjj`@","coordinates":"!BR@Jw@ox@?`@w?K\\Bb@K~@K]}bGt"},"jcampURL":"./jcamp/169673.jdx","meta":{"mw":158.24392,"mf":"C8H18N2O","em":158.141913,"unsaturation":1,"rn":"176445-80-0","mfcd":"MFCD09065027"}},{"smiles":"S1(C=C(C(C(=O)OCC)=C1(N))C2(=CC=C(C=C2)Cl))","solvent":"CDCl3","nucleus":"1H","names":["ethyl","2-amino-4-(4-chlorophenyl)-3-thiophenecarboxylate","ethyl 2-amino-4-(4-chlorophenyl)-3-thiophenecarboxylate","2-Amino-4-(4-chlorphenyl)-3-thiophencarbonsäureethylester"],"ocl":{"idCode":"fdy`a@KN|BHLDYEDeeEDeJjLTZ@BejZb@@","coordinates":"!BTv^?SmHoTv]Si}KOTv]??nh_yQ}SFF^SGvWRtK|qTqb?LP"},"jcampURL":"./jcamp/169679.jdx","meta":{"mw":281.76228,"mf":"C13H12NO2ClS","em":281.027726,"unsaturation":null,"rn":"65234-09-5","mfcd":"MFCD01038372","mpLow":"111","mpHigh":"112"}},{"smiles":"C1(=CC(Cl)=CC=C1)(C(=NO)N)","solvent":"DMSO","nucleus":"1H","names":["3-Chloro-N'-hydroxybenzenecarboximidamide"],"ocl":{"idCode":"dmuH`AePbDfUnzz@HZ@ch","coordinates":"!Bm?vw@gy?mpNw?[_|_k}~@C_}mpH"},"jcampURL":"./jcamp/169685.jdx","meta":{"mw":170.59858,"mf":"C7H7N2OCl","em":170.02469,"unsaturation":5}},{"smiles":"N#CC1(=CC=C(CS(Cl)(=O)=O)C=C1)","solvent":"CDCl3","nucleus":"1H","names":["(4-cyanophenyl)methanesulfonyl","chloride"],"ocl":{"idCode":"dknDPCS@bHBLbdJbRreYZ@Bp@@","coordinates":"!BbGu~_s^}ROrH_Ra|oc~Ho\\`}oc~HoXb}"},"jcampURL":"./jcamp/169691.jdx","meta":{"mw":215.65964,"mf":"C8H6NO2ClS","em":214.980776,"unsaturation":null}},{"smiles":"C(C=1(ON=C(C=1)C(OCC)=O))O","solvent":"CDCl3","nucleus":"1H","names":["ethyl","5-(hydroxymethyl)isoxazole-3-carboxylate","ethyl 5-(hydroxymethyl)isoxazole-3-carboxylate","5-(Hydroxymethyl)-isoxazol-3-carbonsäureethylester"],"ocl":{"idCode":"dcNB@JAAwHheDdTLmSTu@@","coordinates":"!B?[]??orw?[]eGpC~_?xXTqh_bGw~_p"},"jcampURL":"./jcamp/169697.jdx","meta":{"mw":171.15146,"mf":"C7H9NO4","em":171.053159,"unsaturation":4,"rn":"123770-62-7","mfcd":"MFCD08273501","bpLow":"156","bpHigh":160,"bpPressure":1}},{"smiles":"C1(=C(C=CC(=C1)CC(=O)OCC)OC)(OC)","solvent":"CDCl3","nucleus":"1H","names":["ethyl","2-(3,4-dimethoxyphenyl)acetate"],"ocl":{"idCode":"f`a@P@@HtyIeVumuFZj@Hj@@@","coordinates":"!Boh@w@d`Bm{uH@s\\BR@K~_ta}RGuH`oy?RGuH_T`B"},"jcampURL":"./jcamp/169703.jdx","meta":{"mw":224.25504,"mf":"C12H16O4","em":224.10486,"unsaturation":5}},{"smiles":"S(C=1(C(C(=O)OC)=CC=CC=1))(=O)(=O)Cl","solvent":"CDCl3","nucleus":"1H","names":["CBC"],"ocl":{"idCode":"dg\\BPDq]BH`HrJPqQJHr\\lDCD@@","coordinates":"!BROrdYNmdbGw~_t`BmwvH_Xa}?k|w@dc|mwt"},"jcampURL":"./jcamp/169709.jdx","meta":{"mw":234.65858,"mf":"C8H7O4ClS","em":233.975357,"unsaturation":null}},{"smiles":"N2(C1(=CC=C(C=C1)Cl))(C(=C(C=C2C)C(O)=O)C)","solvent":"DMSO","nucleus":"1H","names":["1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic","acid"],"ocl":{"idCode":"fhi`b@N^BBHrJIKJJJJrcEF`@jYib@@","coordinates":"!B?b@h`e^B?lC~pM]B?bAG{Malfe@_yZUPXFUSFMIP_{D"},"jcampURL":"./jcamp/169716.jdx","meta":{"mw":249.69628,"mf":"C13H12NO2Cl","em":249.055656,"unsaturation":8}},{"smiles":"O1(N=C(CCl)N=C1C2(=CC=CC=C2OC))","solvent":"CDCl3","nucleus":"1H","names":["3-(chloromethyl)-5-(2-methoxyphenyl)-1,2,4-oxadiazole","3-(Chlormethyl)-5-(2-methoxyphenyl)-1,2,4-oxadiazol"],"ocl":{"idCode":"foAPb@LDhhDPdlnsJtXYuMLDDP@@","coordinates":"!B`DxlY~T_@OxXd~h_XFUfwxQT^|o`yVAeim|DU@"},"jcampURL":"./jcamp/169722.jdx","meta":{"mw":224.64646,"mf":"C10H9N2O2Cl","em":224.035255,"unsaturation":7,"rn":"175205-61-5","mfcd":"MFCD00084965","mpLow":"66","mpHigh":"67"}},{"smiles":"C1(OCC(N)=NO)(=CC=CC=C1)","solvent":"CDCl3","nucleus":"1H","names":["N'-hydroxy-2-phenoxyethanimidamide","N'-Hydroxy-2-phenoxyethanimidamid"],"ocl":{"idCode":"dcMD@AdMRfUY~V``X`Hz@","coordinates":"!BROtw?Xc|?g~w?Hc}bGw~`K_}?g~w@`"},"jcampURL":"./jcamp/169728.jdx","meta":{"mw":166.1794,"mf":"C8H10N2O2","em":166.074228,"unsaturation":5,"rn":"90007-06-0","mfcd":"MFCD02090467","mpLow":"93","mpHigh":"94"}},{"smiles":"C=1(C(=CC(=CC=1)F)F)(C(=O)Cl)","solvent":"CDCl3","nucleus":"1H","names":["2,4-difluorobenzoyl","chloride"],"ocl":{"idCode":"dmtHpDBHZPVPR[f_FY``H@@","coordinates":"!BbDK~@Lc}?k~H@c]}bGwH_\\`BbGt"},"jcampURL":"./jcamp/169734.jdx","meta":{"mw":176.54882,"mf":"C7H3OClF2","em":175.984048,"unsaturation":5}},{"smiles":"N#CC=1(C=CC(C(=O)C)=CC=1)","solvent":"CDCl3","nucleus":"1H","names":["4-acetylbenzonitrile"],"ocl":{"idCode":"dmvH@EAIfuwaZ@Bp@@","coordinates":"!B?g?H?W^}?g|H@`c}rGwH?@c}bOt"},"jcampURL":"./jcamp/169740.jdx","meta":{"mw":145.16058,"mf":"C9H7NO","em":145.052764,"unsaturation":7}},{"smiles":"S1(C(=CC=C1(C#N))C(C)=O)","solvent":"CDCl3","nucleus":"1H","names":["5-acetylthiophene-2-carbonitrile","5-Acetylthiophen-2-carbonitril"],"ocl":{"idCode":"deVH`ND@aJYgbZigZ@@","coordinates":"!BE|qhsE?ezl@`y^W@OpTf_w`T"},"jcampURL":"./jcamp/169747.jdx","meta":{"mw":151.1887,"mf":"C7H5NOS","em":151.009184,"unsaturation":null,"rn":"88653-55-8","mfcd":"MFCD00052314","mpLow":"77","mpHigh":"78"}},{"smiles":"S(C=1(C(Br)=CC=CC=1))(=O)(=O)N","solvent":"DMSO","nucleus":"1H","names":["2-bromobenzene-1-sulfonamide","2-Brombenzol-1-sulfonamid"],"ocl":{"idCode":"dmvDPIxPqBBDfYZVVBAX@@","coordinates":"!BR@O~_t`BMwuH_Ta}mwwH_[_|R@H"},"jcampURL":"./jcamp/169753.jdx","meta":{"mw":236.08864,"mf":"C6H6NO2BrS","em":234.93026,"unsaturation":null,"rn":"92748-09-9","mfcd":"MFCD00173662","mpLow":"192","mpHigh":"193"}},{"smiles":"N1(CCN(CC1)C)(N).Cl.Cl","solvent":"DMSO","nucleus":"1H","names":["4-methylpiperazinoamine","dihydrochloride","monohydrate","4-methylpiperazinoamine dihydrochloride monohydrate","1-Amino-4-methylpiperazin Dihydrochlorid Monohydrat"],"ocl":{"idCode":"deG@PDpPbHbDCkWxZjj@@","coordinates":"!B@UFFWhF@M?uH__y?_m}HOWz?"},"jcampURL":"./jcamp/169759.jdx","meta":{"mw":188.1011,"mf":"C5H15N3Cl2","em":187.064301,"unsaturation":-1,"rn":"40675-60-3","mfcd":"MFCD00167307"}},{"smiles":"N1(CC(C)NCC1C)","solvent":"CDCl3","nucleus":"1H","names":["2,5-dimethylpiperazine"],"ocl":{"idCode":"daE@@@YJY^fjjh@@","coordinates":"!Bb@Hw`oy@ROu~@C_|m?p"},"jcampURL":"./jcamp/169765.jdx","meta":{"mw":114.19116,"mf":"C6H14N2","em":114.115698,"unsaturation":1}},{"smiles":"N1(C(CC)=NC(C)=C1)","solvent":"CDCl3","nucleus":"1H","names":["2-ethyl-4-methyl-1H-imidazole"],"ocl":{"idCode":"daE@@@qJYoJZfh@@","coordinates":"!ByQ|@?abSGvWjGrpX^uP"},"jcampURL":"./jcamp/169771.jdx","meta":{"mw":110.1594,"mf":"C6H10N2","em":110.084398,"unsaturation":3}},{"smiles":"C=1(C2(=C(C=CC=1N)NN=C2))","solvent":"DMSO","nucleus":"1H","names":["1H-Indazol-5-amine"],"ocl":{"idCode":"dew@@@bTiUWpnFZ@H@@","coordinates":"!Bl}]sJG?j_yUO`?_\\s{poP|||"},"jcampURL":"./jcamp/169777.jdx","meta":{"mw":133.15358,"mf":"C7H7N3","em":133.063997,"unsaturation":6}},{"smiles":"B(C1(=CC=C(C=C1)F))(O)O","solvent":"DMSO","nucleus":"1H","names":["4-fluorophenylboronic","acid"],"ocl":{"idCode":"deTDPAdICjAIe]jZ@Bh@@","coordinates":"!BM?rwoWx@]?pw@kz@Mwq~`C_}"},"jcampURL":"./jcamp/169784.jdx","meta":{"mw":139.92064,"mf":"C6H6O2BF","em":140.044488,"unsaturation":null}},{"smiles":"C1(B(O)O)(=C(C=C(C=C1)F)F)","solvent":"DMSO","nucleus":"1H","names":["2,4-difluorophenylboronic","acid"],"ocl":{"idCode":"dmtDpAdIBjAYAIfUen`HJ`@@","coordinates":"!BrOs~@@c}BOsW?Dc|ROuw?_x@bOt"},"jcampURL":"./jcamp/169790.jdx","meta":{"mw":157.9107,"mf":"C6H5O2BF2","em":158.035066,"unsaturation":null}},{"smiles":"B(C=1(C=C(C)C(=CC=1)C))(O)O","solvent":"DMSO","nucleus":"1H","names":["3,4-dimethylphenylboronic","acid","3,4-dimethylphenylboronic acid","3,4-Dimethylphenylboronsäure"],"ocl":{"idCode":"dmtD`@RJAInUoaj@B`@@","coordinates":"!BROs~@Hc}ROs~_xc}ROw~_pc|BOt"},"jcampURL":"./jcamp/169796.jdx","meta":{"mw":149.98434,"mf":"C8H11O2B","em":150.08521,"unsaturation":null,"rn":"55499-43-9","mfcd":"MFCD01009694"}},{"smiles":"B(C1(=CC=C(C(=O)OC)C=C1))(O)O","solvent":"DMSO","nucleus":"1H","names":["4-(methoxycarbonyl)phenylboronic","acid"],"ocl":{"idCode":"dklB`@SSV`RY[WXYZ`@j@@","coordinates":"!B_`BH@k]|ROv~`K]}mpKW@c]}MpK~`K]}"},"jcampURL":"./jcamp/169802.jdx","meta":{"mw":179.96646,"mf":"C8H9O4B","em":180.05939,"unsaturation":null}},{"smiles":"S1(C=2(C=CC=CC=2(C(=C1(C(=O)Cl))Cl)))","solvent":"CDCl3","nucleus":"1H","names":["3-chlorobenzo[b]thiophene-2-carbonyl","chloride","3-chlorobenzo[b]thiophene-2-carbonyl chloride","3-Chlorbenzo[b]thiophen-2-carbonylchlorid"],"ocl":{"idCode":"dk\\HpIBHHHFHrJJJZIDftyjBPH@@","coordinates":"!BKF_egpC~FIL_y^h_U@Q{UId?pIe@fURD"},"jcampURL":"./jcamp/169808.jdx","meta":{"mw":231.10176,"mf":"C9H4OCl2S","em":229.935989,"unsaturation":null,"rn":"21815-91-8","mfcd":"MFCD00053069","mpLow":"113","mpHigh":"114"}},{"smiles":"C(C1(=CC(Cl)=C(C=C1)F))(=O)N","solvent":"DMSO","nucleus":"1H","names":["3-chloro-4-fluorobenzamide","3-Chlor-4-fluorbenzamid"],"ocl":{"idCode":"dmvHPEdH`iAIf]yn``I`@@","coordinates":"!Bmww~_s]|bOtw?[]}m?pw?Ox@mwt"},"jcampURL":"./jcamp/169814.jdx","meta":{"mw":173.5737,"mf":"C7H5NOClF","em":173.004369,"unsaturation":5,"rn":"701-43-9","mfcd":"MFCD00153092","mpLow":"145","mpHigh":"147"}},{"smiles":"C=2(OC=1(C=CC(N)=CN=1))(C(=CC=CC=2Cl)Cl)","solvent":"CDCl3","nucleus":"1H","names":["6-(2,6-dichlorophenoxy)pyridin-3-amine"],"ocl":{"idCode":"f`qQA@E^HBHEDYEEDeMBefRlzBB`@H@@@","coordinates":"!B?h@w_@bB]ww~POx@U?pw?@bB]ww~`C]|MpJ~PG\\B"},"jcampURL":"./jcamp/169820.jdx","meta":{"mw":255.10352,"mf":"C11H8N2OCl2","em":254.001367,"unsaturation":8}},{"smiles":"C1(=NN(C)C(C1)=O)(C(F)(F)F)","solvent":"DMSO","nucleus":"1H","names":["1-methyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-one"],"ocl":{"idCode":"dmuHpJyPdDdLdLbdLRRxZijf@@","coordinates":"!BhhWcV]EL?BW~dpC~?BW~d?zS_LT"},"jcampURL":"./jcamp/169826.jdx","meta":{"mw":166.1017,"mf":"C5H5N2OF3","em":166.035397,"unsaturation":3}},{"smiles":"C=1(C=CC(=NC=1)OC2(=CC(=CC=C2)CO))","solvent":"CDCl3","nucleus":"1H","names":["[3-(pyrid-2-yloxy)phenyl]methanol"],"ocl":{"idCode":"foA``@L@]dbbbRRthmJMP@@AP@@@","coordinates":"!BRGwW?T`B?g|wPk{_rGuHo]_}UpO~_{x?M|IW?P"},"jcampURL":"./jcamp/169843.jdx","meta":{"mw":201.22434,"mf":"C12H11NO2","em":201.078979,"unsaturation":8}},{"smiles":"C=1(C(=CC(=NC=1)N2(CCCCC2))CNC)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-[(2-piperidin-1-ylpyridin-4-yl)methyl]amine","N-Methyl-N-[(2-piperidin-1-ylpyridin-4-yl)methyl]amin"],"ocl":{"idCode":"foAp@@@XleLlzotDhpPTUUD@@","coordinates":"!BMpIH@k]}_`C~`Gz?u?qH`m]}M?w~`C^BMpHwoP"},"jcampURL":"./jcamp/169849.jdx","meta":{"mw":205.30386,"mf":"C12H19N3","em":205.157897,"unsaturation":5,"rn":"879896-58-9","mfcd":"MFCD09025859"}},{"smiles":"C=2(C=C(C=CC=2(C1(=NC(=NO1)C)))C=O)","solvent":"CDCl3","nucleus":"1H","names":["4-(3-methyl-1,2,4-oxadiazol-5-yl)benzaldehyde","4-(3-Methyl-1,2,4-oxadiazol-5-yl)-benzaldehyd"],"ocl":{"idCode":"dg}D@EtIRVUvW[mM`@ijD@@","coordinates":"!BRGuH@ox@RGvH@d`BRGuH@dy@lLt`imRDPCD"},"jcampURL":"./jcamp/169855.jdx","meta":{"mw":188.18552,"mf":"C10H8N2O2","em":188.058578,"unsaturation":8,"rn":"876316-27-7","mfcd":"MFCD09025865","mpLow":"133","mpHigh":"135"}},{"smiles":"N1(=C(ON=C1C)C=2(C=CC(CNC)=CC=2))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methylamine","N-Methyl-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-phenyl]-methylamin"],"ocl":{"idCode":"foAq@@HDlAJV^uupQVjV`@j`@@","coordinates":"!BpJXq_pJwLLvw?X@q?g~w?K_}m?vw?K\\CmpHw?P"},"jcampURL":"./jcamp/169861.jdx","meta":{"mw":203.24422,"mf":"C11H13N3O","em":203.105862,"unsaturation":7,"rn":"884507-32-8","mfcd":"MFCD09025868"}},{"smiles":"S1(C(=CC=C1CNC)N2(CCOCC2))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-[(5-morpholin-4-ylthien-2-yl)methyl]amine"],"ocl":{"idCode":"dg}H`LfpBLdTTTJRQUmuKUUU@@","coordinates":"!BjLpWsJ@UERCjHE|Uig?xeGnThNV`EU?e^IP"},"jcampURL":"./jcamp/169867.jdx","meta":{"mw":212.31604,"mf":"C10H16N2OS","em":212.098333,"unsaturation":null}},{"smiles":"S1(C(=CC=C1)C2(=NC=C(C=C2)CO))","solvent":"CDCl3","nucleus":"1H","names":["(6-thien-2-ylpyrid-3-yl)methanol","(6-Thien-2-ylpyrid-3-yl)methanol"],"ocl":{"idCode":"dk^H`FL@cIEDhTlbjUjT@J`@@","coordinates":"!BbXA@Z__BLAKB|E]CpXCwpg_BpPCwpm]C"},"jcampURL":"./jcamp/169873.jdx","meta":{"mw":191.25346,"mf":"C10H9NOS","em":191.040484,"unsaturation":null,"rn":"198078-57-8","mfcd":"MFCD06410427","mpLow":"124","mpHigh":"125"}},{"smiles":"S2(C(C1(=NC=C(C=C1)N))=CC=C2)","solvent":"CDCl3","nucleus":"1H","names":["6-thien-2-ylpyrid-3-ylamine"],"ocl":{"idCode":"dcm@`Ft@cIEDhTlURmR`AP@@","coordinates":"!BLXC@fW^BLMJBbC_}?hBw`c\\B@PBw``"},"jcampURL":"./jcamp/169879.jdx","meta":{"mw":176.24252,"mf":"C9H8N2S","em":176.040818,"unsaturation":null}},{"smiles":"C=2(C(N1(CCOCC1))=C(C=C(C=2)C(F)(F)F)Br)","solvent":"CDCl3","nucleus":"1H","names":["4-[2-bromo-4-(trifluoromethyl)phenyl]morpholine","4-[2-Brom-4-(trifluormethyl)phenyl]morpholin"],"ocl":{"idCode":"fhia@`BAAbVdGRGiAIfVU^edcA``hjjb@@","coordinates":"!B@W?H_W]}R@HAOpD??lCH`{]}M{uH`d`B?k?W@fR[RGt"},"jcampURL":"./jcamp/169885.jdx","meta":{"mw":310.11234,"mf":"C11H11NOBrF3","em":308.997609,"unsaturation":5,"rn":"892502-13-5","mfcd":"MFCD09025886","mpLow":"50","mpHigh":"52"}},{"smiles":"C(OC1(=CC=CC=C1))C2(=C(C=CC=C2)CNC)","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-2-(phenoxymethyl)benzylamine","N-Methyl-2-(phenoxymethyl)benzylamin"],"ocl":{"idCode":"fhia@@O@rQQIJKQYGbkNhH@BB`@@","coordinates":"!BbDKW_Kz@J@MwOXaBbLKW_@E?r@Nwo[z@mstA_}]|oh@"},"jcampURL":"./jcamp/169891.jdx","meta":{"mw":227.30598,"mf":"C15H17NO","em":227.131014,"unsaturation":8,"rn":"892502-17-9","mfcd":"MFCD09025894"}},{"smiles":"C=1(N=CC(=NC=1C)N2(CCC(CC2)CO))","solvent":"CDCl3","nucleus":"1H","names":["[1-(6-methylpyrazin-2-yl)piperid-4-yl]methanol","[1-(6-Methylpyrazin-2-yl)-piperid-4-yl]-methanol"],"ocl":{"idCode":"foAq@@NRLAIYWYVYpujjj@B`@@","coordinates":"!BRHKH_XbB?k?H_Xa}@[}H_T`B?g}H_Tb}?g}H@`"},"jcampURL":"./jcamp/169897.jdx","meta":{"mw":207.27598,"mf":"C11H17N3O","em":207.137162,"unsaturation":5,"rn":"886851-59-8","mfcd":"MFCD09025896","mpLow":"103","mpHigh":"107"}},{"smiles":"C=1(N=CC(=NC=1C)N2(CCC(CC2)CN))","solvent":"CDCl3","nucleus":"1H","names":["[1-(6-methylpyrazin-2-yl)piperid-4-yl]methylamine","[1-(6-Methylpyrazin-2-yl)-piperid-4-yl]-methylamin"],"ocl":{"idCode":"foAH@@@Xd{IEEEDUljRtXHJbjb@@","coordinates":"!BMpIH@c]}?`C~@Da}_k}W@dbBuwvw_[^Buwtw``"},"jcampURL":"./jcamp/169903.jdx","meta":{"mw":206.29192,"mf":"C11H18N4","em":206.153146,"unsaturation":5,"rn":"892502-20-4","mfcd":"MFCD09025897"}},{"smiles":"C=2(N=CC(N1(CCC(CC1)CCl))=NC=2C)","solvent":"CDCl3","nucleus":"1H","names":["2-[4-(chloromethyl)piperidino]-6-methylpyrazine"],"ocl":{"idCode":"foApB@NRLBHRVUvUf\\MZjj`@h@@","coordinates":"!BRGuH@db}@XCH@h`B@XAH@da}?`AH@dbB?`AH_P"},"jcampURL":"./jcamp/169909.jdx","meta":{"mw":225.72204,"mf":"C11H16N3Cl","em":225.103274,"unsaturation":5}},{"smiles":"C=1(C(=CC(C(O)=O)=CC=1)COC=2(C=CC=CC=2))","solvent":"DMSO","nucleus":"1H","names":["3-(phenoxymethyl)benzoic","acid","3-(phenoxymethyl)benzoic acid","3-(Phenoxymethyl)benzoesäure"],"ocl":{"idCode":"fhiA`@@HUdTtRTJTRWA^Bt@EP@@@@","coordinates":"!B?k|w_Xa}bGs~_xc}bKw~ot`BbGuH@`F@rOuH@d`BbGt"},"jcampURL":"./jcamp/169915.jdx","meta":{"mw":228.24628,"mf":"C14H12O3","em":228.078645,"unsaturation":9,"rn":"31719-75-2","mfcd":"MFCD00436828","mpLow":"118","mpHigh":"119"}},{"smiles":"C=1(C(=CC(CN)=CC=1)COC=2(C=CC=CC=2))","solvent":"CDCl3","nucleus":"1H","names":["3-(phenoxymethyl)benzylamine"],"ocl":{"idCode":"f`qa@@O@rQQIJKKP|TZuA@@AP@@@","coordinates":"!BR@Jw@`F@rOtw_T`BR@Jw?Oz?bGvw@{_}?g~w@c]}"},"jcampURL":"./jcamp/169921.jdx","meta":{"mw":213.2791,"mf":"C14H15NO","em":213.115364,"unsaturation":8}},{"smiles":"N1(C=C(C(C(O)=O)=N1)Br)(C)","solvent":"DMSO","nucleus":"1H","names":["4-bromo-1-methyl-1H-pyrazole-3-carboxylic","acid","4-bromo-1-methyl-1H-pyrazole-3-carboxylic acid","4-Brom-1-methyl-1H-pyrazol-3-carbonsäure"],"ocl":{"idCode":"deUD`B[aCDRYgdfiZZ`@","coordinates":"!BTv]??nh_yQ}SFF^StmB?L_y?"},"jcampURL":"./jcamp/169927.jdx","meta":{"mw":205.0107,"mf":"C5H5N2O2Br","em":203.953439,"unsaturation":4,"rn":"84547-86-4","mfcd":"MFCD00463988","mpLow":"211","mpHigh":"213"}},{"smiles":"C(C=1(C=C(Cl)N=C(C=1)C))(F)(F)F","solvent":"CDCl3","nucleus":"1H","names":["2-chloro-6-methyl-4-(trifluoromethyl)pyridine","2-Chlor-6-methyl-4-(trifluormethyl)-pyridin"],"ocl":{"idCode":"dcN@HDBHfPVPvPrJIJHrTt@EU@@@","coordinates":"!BRIphwXD@RHKH@ox@R@O~`HC~o?{~@@"},"jcampURL":"./jcamp/169933.jdx","meta":{"mw":195.5707,"mf":"C7H5NClF3","em":195.00626,"unsaturation":4,"rn":"22123-14-4","mfcd":"MFCD00052900","bpLow":"66","bpPressure":15}},{"smiles":"S1(C(C(=O)OC)=C(C(=C1)C#N)N)","solvent":"CDCl3","nucleus":"1H","names":["methyl","3-amino-4-cyanothiophene-2-carboxylate","methyl 3-amino-4-cyanothiophene-2-carboxylate","3-Amino-4-cyanthiophen-2-carbonsäuremethylester"],"ocl":{"idCode":"dcMD`Fwa@HrQQIQEYULsUp@@","coordinates":"!BE|qhsNk@W~WepMMhVW|GELqhW~V|\\@"},"jcampURL":"./jcamp/169939.jdx","meta":{"mw":182.20264,"mf":"C7H6N2O2S","em":182.014998,"unsaturation":null,"rn":"102123-28-4","mfcd":"MFCD00052590","mpLow":"149","mpHigh":"150"}},{"smiles":"C=1(C2(=C(C=CC=1)ON=C2N))","solvent":"CDCl3","nucleus":"1H","names":["1,2-benzisoxazol-3-amine"],"ocl":{"idCode":"deuH@HXDiYWpafdHB@@","coordinates":"!BErpXSIj`EZB@f]LXuOaT~@@Y"},"jcampURL":"./jcamp/169945.jdx","meta":{"mw":134.13764,"mf":"C7H6N2O","em":134.048013,"unsaturation":6}},{"smiles":"C(C=1(C=C(C(=O)CBr)C=CC=1))(F)(F)F","solvent":"CDCl3","nucleus":"1H","names":["2-bromo-1-[3-(trifluoromethyl)phenyl]-1-ethanone"],"ocl":{"idCode":"dg\\HHLCDvPNPnPrISQIPrCML@ET@@","coordinates":"!BjKthPgx`jGthPo{_jKthO_y_JHKxxmX@xKT"},"jcampURL":"./jcamp/169951.jdx","meta":{"mw":267.04364,"mf":"C9H6OBrF3","em":265.95541,"unsaturation":5}},{"smiles":"N1(C=2(C=CC=CC=2(N=C1)))(CC(=O)O)","solvent":"DMSO","nucleus":"1H","names":["2-(1H-benzimidazol-1-yl)acetic","acid","2-(1H-benzimidazol-1-yl)acetic acid","2-(1H-Benzimidazol-1-yl)essigsäure"],"ocl":{"idCode":"dk]D@BdDR[Ye_itvj`PH@@","coordinates":"!B?`Bw@h`B?`@XkF^lyVC@f^i`U@QTaDBY"},"jcampURL":"./jcamp/169957.jdx","meta":{"mw":176.17452,"mf":"C9H8N2O2","em":176.058578,"unsaturation":7,"rn":"40332-16-9","mfcd":"MFCD00956879"}},{"smiles":"O=S(=O)(C2(=CC=C(C=1(C=CC(OC)=CC=1))C=C2))Cl","solvent":"CDCl3","nucleus":"1H","names":["4'-methoxy[1,1'-biphenyl]-4-sulfonyl","chloride","4'-methoxy[1,1'-biphenyl]-4-sulfonyl chloride","4'-Methoxy-(1,1'-biphenyl)-4-sulfonylchlorid"],"ocl":{"idCode":"fdyAa@DXBBH`DYEHXdlhdlaR]zV@B@B`@@","coordinates":"!BRKuH_S]}R@HA`Hb}R@KH@da}r@K~@Db}R@KH@da}R@KH_P"},"jcampURL":"./jcamp/169963.jdx","meta":{"mw":282.74634,"mf":"C13H11O3ClS","em":282.011742,"unsaturation":null,"rn":"202752-04-3","mfcd":"MFCD01631917","mpLow":"104","mpHigh":"109"}},{"smiles":"N1(CCN(CC1)CC2(=CC=CC=C2))(C(=N)N).I","solvent":"DMSO","nucleus":"1H","names":["4-benzylpiperazine-1-carboximidamide","hydroiodide"],"ocl":{"idCode":"fhqHB@HXIHEX`lvnljJW`mUUP@P@@","coordinates":"!Bjnfw@ox@mwuw@d`B@X@A@Dc|@PBw@k\\C@XBw@k\\B@P@"},"jcampURL":"./jcamp/169969.jdx","meta":{"mw":346.21086,"mf":"C12H19N4I","em":346.065444,"unsaturation":5}},{"smiles":"C13(CCC(CC(=O)C1)N3(CC2(=CC=CC=C2)))","solvent":"CDCl3","nucleus":"1H","names":["8-benzyl-8-azabicyclo[3.2.1]octan-3-one","N-Benzyltropinon","8-Benzyl-8-azabicyclo[3.2.1]octan-3-one","8-Benzyl-8-azabicyclo[3.2.1]octan-3-on"],"ocl":{"idCode":"f`ia@@F@rJIJIEQITYpSoMUUP@T@@@","coordinates":"!BdcP\\TnXh@NG`dQYhP`]ZnxPJyAvD|bGgyAtTgZDW"},"jcampURL":"./jcamp/169975.jdx","meta":{"mw":215.29498,"mf":"C14H17NO","em":215.131014,"unsaturation":7,"rn":"28957-72-4","mfcd":"MFCD00151640","mpLow":"28.5","mpHigh":"30.5","ndLow":1.556}},{"smiles":"C(CNC(OC(C)(C)C)=O)(N)=S","solvent":"DMSO","nucleus":"1H","names":["tert-butyl","2-amino-2-thioxoethylcarbamate","tert-butyl 2-amino-2-thioxoethylcarbamate","2-Amino-2-thioxoethylcarbamidsäure-tert.-butylester"],"ocl":{"idCode":"dcuD`DIn@HR[VvfjZj@@","coordinates":"!B?`AH@k\\BMwvw?Ox@mwtw@k]}?hB_n`"},"jcampURL":"./jcamp/169982.jdx","meta":{"mw":190.26616,"mf":"C7H14N2O2S","em":190.077598,"unsaturation":null,"rn":"89226-13-1","mfcd":"MFCD09025922","mpLow":"129","mpHigh":"131"}},{"smiles":"C1(=CC(=C(O)C(=C1)Cl)Cl)(C=O)","solvent":"CDCl3","nucleus":"1H","names":["3,5-dichloro-4-hydroxybenzaldehyde","3,5-Dichlor-4-hydroxybenzaldehyd"],"ocl":{"idCode":"dmtDPBTHchcHhhmDVFBBI@@","coordinates":"!Bm{u~os\\BROvwo[\\}?g|w@c\\Bmwt"},"jcampURL":"./jcamp/169988.jdx","meta":{"mw":191.01276,"mf":"C7H4O2Cl2","em":189.958834,"unsaturation":5,"rn":"2314-36-5","mfcd":"MFCD00017605","mpLow":"154","mpHigh":"156"}},{"smiles":"N1(CCCNCCC#N)(CCOCC1)","solvent":"CDCl3","nucleus":"1H","names":["3-[(3-morpholinopropyl)amino]propanenitrile"],"ocl":{"idCode":"dg_H@JfpRe]UUJjjjjn@@","coordinates":"!Bmww~@C\\BmpK~@K\\Bm?vw?K_}m?rw?S_|MpH"},"jcampURL":"./jcamp/169994.jdx","meta":{"mw":197.28086,"mf":"C10H19N3O","em":197.152812,"unsaturation":3}},{"smiles":"C1=2(C(C=3(C=CC(=CC=3(C(C1=CC=C(C=2)O)=O))O))=O)","solvent":"DMSO","nucleus":"1H","names":["2,6-dihydroxyanthra-9,10-quinone"],"ocl":{"idCode":"fde@P@@V}GHhhhhdddfpRgFBt@P@dT@@@","coordinates":"!B?k|w?Xa}_g~w@gy?b@IH_S_}m?uH_Xa}_g}w@k^Bb@JH_P"},"jcampURL":"./jcamp/170000.jdx","meta":{"mw":240.21352,"mf":"C14H8O4","em":240.04226,"unsaturation":11}},{"smiles":"C=1(C(=O)OCC)(C(=NC=CC=1)Cl)","solvent":"CDCl3","nucleus":"1H","names":["ethyl","2-chloronicotinate"],"ocl":{"idCode":"dcND`DFPbLbbTReS]@PMP@@","coordinates":"!BbOpH?_x@rOsW?@`B?`C~@G^}u?qw?P"},"jcampURL":"./jcamp/170007.jdx","meta":{"mw":185.60952,"mf":"C8H8NO2Cl","em":185.024356,"unsaturation":5}},{"smiles":"C=1(N=C(OC(C)(C)C)N=CC=1B(O)O)(OC(C)(C)C)","solvent":"DMSO","nucleus":"1H","names":["2,4-di(tert-butoxy)pyrimidin-5-ylboronic","acid","hydrate"],"ocl":{"idCode":"flyPR@LD@jJ[TFRJJQJsIRJRuPUAEUT@@@","coordinates":"!Bb?KT|o{xr?T@iabc`_cK\\doro`QK}SSrb?IDNo{PmAuK]Wyx"},"jcampURL":"./jcamp/170013.jdx","meta":{"mw":268.11974,"mf":"C12H21N2O4B","em":268.159438,"unsaturation":null}},{"smiles":"N#CC1(=CC(Cl)=NC=C1)","solvent":"CDCl3","nucleus":"1H","names":["2-Chloro-4-cyanopyridine"],"ocl":{"idCode":"die@`DDHaIeWih@K@@","coordinates":"!BRHHho_x@BHHh`ox@?dC~`@"},"jcampURL":"./jcamp/170019.jdx","meta":{"mw":138.55682,"mf":"C6H3N2Cl","em":137.998475,"unsaturation":6}},{"smiles":"C(C=1(C=C(Cl)N=CC=1))(=O)Cl","solvent":"CDCl3","nucleus":"1H","names":["2-chloropyridine-4-carbonyl","chloride"],"ocl":{"idCode":"deVHPDdH`XaIeWjZ@Bd@@","coordinates":"!BrHKHo_y@JHKH@oy@pPBwhjb|"},"jcampURL":"./jcamp/170026.jdx","meta":{"mw":176.00182,"mf":"C6H3NOCl2","em":174.959168,"unsaturation":5}},{"smiles":"C(N)(C=1(C=CC(=CC=1)Cl))=NO","solvent":"DMSO","nucleus":"1H","names":["4-chloro-N'-hydroxybenzenecarboximidamide","4-Chlor-N'-hydroxybenzolcarboximidamid"],"ocl":{"idCode":"dmuH`AePbDfUvZZ@BZ@ch","coordinates":"!BmpHw__x@mpHw@ox@u?s~`G^}MpH"},"jcampURL":"./jcamp/170032.jdx","meta":{"mw":170.59858,"mf":"C7H7N2OCl","em":170.02469,"unsaturation":5,"rn":"5033-28-3","mfcd":"MFCD00029674","mpLow":"131","mpHigh":"134"}},{"smiles":"C1=2(C(C(C)(C)CCC1(C)C)=CC=C(C=2)C(=O)C)","solvent":"CDCl3","nucleus":"1H","names":["1-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one","1-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalin-2-yl)-ethan-1-on"],"ocl":{"idCode":"fhiA@@@ILvmmM\\EisP@UUTP@@","coordinates":"!Bok~H?[\\CbOq~_ta}bKu~opc||GvH?WPxRwbH?DnGm@\\"},"jcampURL":"./jcamp/170038.jdx","meta":{"mw":230.34968,"mf":"C16H22O","em":230.167065,"unsaturation":6,"rn":"17610-21-8","mfcd":"MFCD00052727","bpLow":"98","bpHigh":100,"bpPressure":0.2}},{"smiles":"C1(=C(C=CC(=C1)CN)C)(Cl)","solvent":"CDCl3","nucleus":"1H","names":["3-chloro-4-methylbenzylamine","3-Chlor-4-methylbenzylamin"],"ocl":{"idCode":"deV@`IBHRYe}n`HJ@@","coordinates":"!Bm?w~_{_|m?vH?[_}m?rw?K_}"},"jcampURL":"./jcamp/170044.jdx","meta":{"mw":155.6274,"mf":"C8H10NCl","em":155.050176,"unsaturation":4,"rn":"67952-93-6","mfcd":"MFCD00014816","bpLow":"128","bpHigh":130,"bpPressure":15}},{"smiles":"S1(C=C(N=C1C)CO)","solvent":"CDCl3","nucleus":"1H","names":["(2-methyl-1,3-thiazol-4-yl)methanol","(2-Methyl-1,3-thiazol-4-yl)-methanol"],"ocl":{"idCode":"daFH`Lx@cIEDUeTsT@@","coordinates":"!BZBqgKAV`XFTZhILX_sD"},"jcampURL":"./jcamp/170050.jdx","meta":{"mw":129.18258,"mf":"C5H7NOS","em":129.024834,"unsaturation":null,"rn":"76632-23-0","mfcd":"MFCD08703637","mpLow":"50"}},{"smiles":"C=1(N=C(SC=1)C2(=CC=CN=C2))(C(=O)OC3(=C(C(=C(C(=C3F)F)F)F)F))","solvent":"CDCl3","nucleus":"1H","names":["pentafluorophenyl","2-pyrid-3-yl-1,3-thiazole-4-carboxylate","pentafluorophenyl 2-pyrid-3-yl-1,3-thiazole-4-carboxylate","2-Pyrid-3-yl-1,3-thiazol-4-carbonsäurepentafluorphenylester"],"ocl":{"idCode":"fi{Pa`LRtX@QFPsHUdNr@yCIEEhdeD]EEMMlTUXkZYBAbBHbh@@@","coordinates":"!BzFrgSBV`xIUjXFX?~MPSzF@UxAVRLK}Q~MPSZK}QDkBmSqOh@J{cZG}Qdc@RLAMh"},"jcampURL":"./jcamp/170056.jdx","meta":{"mw":372.2727,"mf":"C15H5N2O2F5S","em":371.999188,"unsaturation":null,"rn":"906352-58-7","mfcd":"MFCD09025821","mpLow":"136","mpHigh":"137"}},{"smiles":"O(C(C=2(C=CC(C1(=CN=CO1))=CC=2))=O)C3(=C(C(F)=C(C(F)=C3(F))F)F)","solvent":"CDCl3","nucleus":"1H","names":["pentafluorophenyl","4-(1,3-oxazol-5-yl)benzoate","pentafluorophenyl 4-(1,3-oxazol-5-yl)benzoate","4-(1,3-Oxazol-5-yl)-benzoesäurepentafluorphenylester"],"ocl":{"idCode":"fi{ab`AzmTD`RPYHBdERBSLw_mrnr|dgOQpQDUL@EM@`@@","coordinates":"!Bb@JH?[x@@[|H@k]|bHIH?_z@?`AH@n`}?a}hPf`}OjAhPn`b?jChHd`MSaAtYECf"},"jcampURL":"./jcamp/170062.jdx","meta":{"mw":355.21764,"mf":"C16H6NO3F5","em":355.026784,"unsaturation":12,"rn":"898288-91-0","mfcd":"MFCD09025822","mpLow":"141","mpHigh":"143"}},{"smiles":"C=2(C1(=C(CC(O1)(C)C)C=CC=2))(N)","solvent":"CDCl3","nucleus":"1H","names":["2,2-dimethyl-2,3-dihydro-1-benzofuran-7-amine","2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-amin"],"ocl":{"idCode":"dcnH@ACIEEHhfUKmAU@P@@","coordinates":"!BGzVlY{]|@W}Si?rw_Hc~`C]}uww~_p"},"jcampURL":"./jcamp/170068.jdx","meta":{"mw":163.21922,"mf":"C10H13NO","em":163.099714,"unsaturation":5,"rn":"68298-46-4","mfcd":"MFCD00075581"}},{"smiles":"C1(=NC=CS1)(C=2(C=C(C=O)C=CC=2))","solvent":"CDCl3","nucleus":"1H","names":["3-(1,3-thiazol-2-yl)benzaldehyde","3-(1,3-Thiazol-2-yl)-benzaldehyd"],"ocl":{"idCode":"dk^H`LL@cIEEidh\\jUid@I`@@","coordinates":"!Bs{Ht~Jz@MpNCrO]BOg?W`}^COk}wPm^C"},"jcampURL":"./jcamp/170074.jdx","meta":{"mw":189.23758,"mf":"C10H7NOS","em":189.024834,"unsaturation":null,"rn":"885465-97-4","mfcd":"MFCD06797781","mpLow":"67","mpHigh":"68"}},{"smiles":"C=2(C=1(C(CO)=CC=CC=1))(ON=C(N=2)C)","solvent":"CDCl3","nucleus":"1H","names":["[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanol"],"ocl":{"idCode":"dg}D@HHKRegnUpmNehBB`@@","coordinates":"!BxB[QgxJWlHvWoPCQexI~gy\\}_bAWOPE_ExH"},"jcampURL":"./jcamp/170080.jdx","meta":{"mw":190.2014,"mf":"C10H10N2O2","em":190.074228,"unsaturation":7}},{"smiles":"C=1(C=CC(=NC=1)OC2(=CC(=CC=C2)CNC))","solvent":"CDCl3","nucleus":"1H","names":["N-methyl-N-[3-(pyridin-2-yloxy)benzyl]amine","N-Methyl-N-[3-(pyridin-2-yloxy)-benzyl]-amin"],"ocl":{"idCode":"f`qQ@@LNAdbbbRRtjEiQj@@@J`@@","coordinates":"!BbGwW?Xc|?g|wPkx?RGuH_]_}UpO~_{x?m|IW?[]B"},"jcampURL":"./jcamp/170086.jdx","meta":{"mw":214.26716,"mf":"C13H14N2O","em":214.110613,"unsaturation":8,"rn":"871825-60-4","mfcd":"MFCD09025856","bpLow":"170","bpPressure":0.15}},{"smiles":"C=2(C(=CC(N1(CCSCC1))=NC=2)C#N)","solvent":"CDCl3","nucleus":"1H","names":["2-thiomorpholinoisonicotinonitrile","2-Thiomorpholinoisonicotinonitril"],"ocl":{"idCode":"dg@`JzpBDiWYUri]jj@Bx@@","coordinates":"!BRKw~`L`BR@HA`H`BRGu~@D`BRHK~`Oz@o`@"},"jcampURL":"./jcamp/170092.jdx","meta":{"mw":205.28434,"mf":"C10H11N3S","em":205.067367,"unsaturation":null,"rn":"884507-30-6","mfcd":"MFCD09025862","mpLow":"109","mpHigh":"111"}},{"smiles":"O1(CCC(CC1)OC2(=C(C=CC=C2)C#N))","solvent":"CDCl3","nucleus":"1H","names":["2-(tetrahydropyran-4-yloxy)benzonitrile","2-(Tetrahydropyran-4-yloxy)-benzonitril"],"ocl":{"idCode":"foA``@K@XeJzsJdhYuUTDFP@@","coordinates":"!B?hCW_]\\BMpHw_[_|M?wW?Oz??hBw_]]}?hC~_p"},"jcampURL":"./jcamp/170098.jdx","meta":{"mw":203.24022,"mf":"C12H13NO2","em":203.094629,"unsaturation":7,"rn":"898289-37-7","mfcd":"MFCD09025873","mpLow":"51","mpHigh":"55"}},{"smiles":"C=2(C=C(C=CC=2(OC1(CCOCC1)))C#N)","solvent":"CDCl3","nucleus":"1H","names":["4-(tetrahydropyran-4-yloxy)benzonitrile","4-(Tetrahydropyran-4-yloxy)-benzonitril"],"ocl":{"idCode":"foA``@G@XeJzrndihuUT@Ep@@","coordinates":"!Bmww~@C_|M?q~@K\\Bmwvw@oy?mwvw?_y?m?tw@p"},"jcampURL":"./jcamp/170104.jdx","meta":{"mw":203.24022,"mf":"C12H13NO2","em":203.094629,"unsaturation":7,"rn":"884507-34-0","mfcd":"MFCD09025875","mpLow":"109","mpHigh":"112"}},{"smiles":"C=2(C1(=NC=C(C=C1)C(F)(F)F))(C=CC(=CC=2)C=O)","solvent":"CDCl3","nucleus":"1H","names":["4-[5-(trifluoromethyl)pyridin-2-yl]benzaldehyde","4-[5-(Trifluormethyl)-pyridin-2-yl]-benzaldehyd"],"ocl":{"idCode":"fdyaC@NQAHHdLRFQRFIKJIKHTg^j`@`@d@@@","coordinates":"!B?k}H_T`B]?w~_s_|m?vw_[_|M?u~os\\BMwwW_[^BMwtw@`"},"jcampURL":"./jcamp/170110.jdx","meta":{"mw":251.20652,"mf":"C13H8NOF3","em":251.055798,"unsaturation":9,"rn":"871252-64-1","mfcd":"MFCD06797372","mpLow":"91","mpHigh":"93"}},{"smiles":"C=2(C(N1(CCOCC1))=C(C=C(C=2)C(F)(F)F)C=O)","solvent":"CDCl3","nucleus":"1H","names":["2-morpholino-5-(trifluoromethyl)benzaldehyde","2-Morpholino-5-(trifluormethyl)-benzaldehyd"],"ocl":{"idCode":"fdy`c@MFbBPQHXdLbdLRTrTrPiAcU@ASUQ@@@","coordinates":"!B`TBwPbQkrGqA`Hc]RGsHoH`}`P@h_G^BpTAH_Ra|rGrHwP"},"jcampURL":"./jcamp/170116.jdx","meta":{"mw":259.22628,"mf":"C12H12NO2F3","em":259.082013,"unsaturation":6,"rn":"886851-50-9","mfcd":"MFCD09025884"}},{"smiles":"C=2(C(N1(CCOCC1))=C(C=C(C=2)C(F)(F)F)CO)","solvent":"CDCl3","nucleus":"1H","names":["[2-morpholino-5-(trifluoromethyl)phenyl]methanol"],"ocl":{"idCode":"fdy`c@MFbBPQHXdLbdLRTrTrPiAcU@AUUQ@@@","coordinates":"!BOdAWoAQ[bLH~`B`C|LHHPbbCw`BHpe^|odBhpxcBBDKH@p"},"jcampURL":"./jcamp/170122.jdx","meta":{"mw":261.24216,"mf":"C12H14NO2F3","em":261.097663,"unsaturation":5}},{"smiles":"C=2(C(N1(CCOCC1))=C(C=C(C=2)C(F)(F)F)CN)","solvent":"CDCl3","nucleus":"1H","names":["2-morpholino-5-(trifluoromethyl)benzylamine"],"ocl":{"idCode":"fdyQC@MFbBPQHXdLbdLRTrTrPiAcU@AUUQ@@@","coordinates":"!B?h@w@fR[R@K~@Da}B@JH?Dc}_`AH@c_|@TCH`t`BROqH_P"},"jcampURL":"./jcamp/170128.jdx","meta":{"mw":260.2581,"mf":"C12H15N2OF3","em":260.113647,"unsaturation":5}},{"smiles":"N3(C1(=NC(=CN=C1)C))(CCC(C(=O)OC2(=C(C(=C(C(=C2F)F)F)F)F))CC3)","solvent":"CDCl3","nucleus":"1H","names":["pentafluorophenyl","1-(6-methylpyrazin-2-yl)piperidine-4-carboxylate"],"ocl":{"idCode":"fmwpb`LuGjpI@d`rPEHJdDfYn[e]e[ddyGNBHbijj`@b@@@","coordinates":"!BbHIH?Wx@@[}H`m_|bHIH?_z@ohBH`dc}_k}H@ha}@PAH?Ha|@XAH?Ha}?hCH@l`B@P@H_P"},"jcampURL":"./jcamp/170134.jdx","meta":{"mw":387.30716,"mf":"C17H14N3O2F5","em":387.100617,"unsaturation":10}},{"smiles":"C=1(C(=CC=CC=1)C(OCC)=O)(N2(CCN(CCC2)C))","solvent":"CDCl3","nucleus":"1H","names":["ethyl","2-(4-methylperhydro-1,4-diazepin-1-yl)benzoate"],"ocl":{"idCode":"fleP`@AA@aIeegg]UVCEjB`hjh`@@","coordinates":"!BMwtw@oz??hAH_S]}MpIH@oy??g~Q@NbcMwuDeFAZPDdJTAsh"},"jcampURL":"./jcamp/170140.jdx","meta":{"mw":262.35168,"mf":"C15H22N2O2","em":262.168128,"unsaturation":6}}]