PC-Compounds ::= { { id { id cid 9606680 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, element { s, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 20, 20, 20 }, aid2 { 13, 20, 19, 34, 19, 5, 6, 29, 18, 8, 10, 11, 12, 18, 9, 21, 14, 19, 15, 22, 16, 23, 17, 24, 16, 17, 15, 25, 28, 26, 27, 30, 31, 32, 33 }, order { single, single, single, single, double, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 4, right 18, rtop 7, rbottom 30, parity same, type planar } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, conformers { { x { { 89282, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 45981, 10, -4 }, { 85991, 10, -4 }, { 71962, 10, -4 }, { 6001, 10, -3 }, { 40611, 10, -4 }, { 49272, 10, -4 }, { 95482, 10, -4 }, { 89282, 10, -4 }, { 83082, 10, -4 }, { 23291, 10, -4 } }, y { { 3405, 10, -3 }, { -4095, 10, -3 }, { -2595, 10, -3 }, { -95, 10, -3 }, { 405, 10, -3 }, { -1095, 10, -3 }, { 1905, 10, -3 }, { -1595, 10, -3 }, { -2595, 10, -3 }, { -1595, 10, -3 }, { 1405, 10, -3 }, { 2905, 10, -3 }, { 2905, 10, -3 }, { -3095, 10, -3 }, { -2595, 10, -3 }, { 1905, 10, -3 }, { 3405, 10, -3 }, { 1405, 10, -3 }, { -3095, 10, -3 }, { 4405, 10, -3 }, { -1285, 10, -3 }, { -1285, 10, -3 }, { 785, 10, -3 }, { 3215, 10, -3 }, { -3715, 10, -3 }, { 1595, 10, -3 }, { 4025, 10, -3 }, { -2905, 10, -3 }, { 215, 10, -3 }, { 1715, 10, -3 }, { 4405, 10, -3 }, { 5025, 10, -3 }, { 4405, 10, -3 }, { -4405, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 9, 10, 11, 12, 13, 13, 14 }, aid2 { 8, 10, 11, 12, 9, 14, 15, 16, 17, 16, 17, 15 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 341, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371C07330004000000000000000000000000000000000003060 00000000000000014000001E04180800000C08C1D804B2C980620208A80234F34800920400240A 10188819206CD80826B2A0959180710064D80108D987BCC8208E10000040000000002000008000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[(2E)-2-[(4-methylsulfanylphenyl)methylene]hydrazino]ben zoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[(2E)-2-[[4-(methylthio)phenyl]methylidene]hydrazinyl]be nzoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydr azinyl]benzoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl] benzoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl] benzoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[(N'E)-N'-[4-(methylthio)benzylidene]hydrazino]benzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H14N2O2S/c1-20-14-7-5-11(6-8-14)10-16-17-13-4- 2-3-12(9-13)15(18)19/h2-10,17H,1H3,(H,18,19)/b16-10+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OMFCAHNZXJTJSI-MHWRWJLKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 36, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "286.07759887" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H14N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "286.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CSC1=CC=C(C=C1)C=NNC2=CC=CC(=C2)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CSC1=CC=C(C=C1)/C=N/NC2=CC=CC(=C2)C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 87, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "286.07759887" } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }