PC-Compound ::= { id { id cid 2823354 }, 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, 35, 36, 37, 38, 39, 40 }, element { s, n, n, n, n, c, c, c, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 8, 8, 8, 9, 10, 11, 11, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 12, 15, 7, 12, 14, 4, 7, 12, 10, 21, 7, 9, 11, 9, 10, 16, 25, 13, 13, 26, 27, 28, 29, 30, 17, 31, 32, 18, 33, 19, 20, 21, 34, 22, 35, 23, 36, 37, 24, 38, 24, 39, 40 }, order { single, single, single, single, single, single, double, double, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single } }, 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, 35, 36, 37, 38, 39, 40 }, conformers { { x { { 55714, 10, -4 }, { 7235, 10, -3 }, { 8044, 10, -3 }, { 70659, 10, -4 }, { 116406, 10, -4 }, { 90146, 10, -4 }, { 81486, 10, -4 }, { 107466, 10, -4 }, { 98806, 10, -4 }, { 107466, 10, -4 }, { 90146, 10, -4 }, { 65659, 10, -4 }, { 98806, 10, -4 }, { 70271, 10, -4 }, { 49836, 10, -4 }, { 116406, 10, -4 }, { 3989, 10, -3 }, { 125466, 10, -4 }, { 35823, 10, -4 }, { 34013, 10, -4 }, { 125466, 10, -4 }, { 25878, 10, -4 }, { 24067, 10, -4 }, { 2, 10, 0 }, { 98806, 10, -4 }, { 84776, 10, -4 }, { 98806, 10, -4 }, { 76335, 10, -4 }, { 68982, 10, -4 }, { 64206, 10, -4 }, { 48127, 10, -4 }, { 55408, 10, -4 }, { 116334, 10, -4 }, { 130824, 10, -4 }, { 39467, 10, -4 }, { 36534, 10, -4 }, { 130824, 10, -4 }, { 23356, 10, -4 }, { 20423, 10, -4 }, { 13834, 10, -4 } }, y { { -3765, 10, -4 }, { 2621, 10, -4 }, { -11392, 10, -4 }, { -13471, 10, -4 }, { 189, 10, -2 }, { 3554, 10, -4 }, { -1446, 10, -4 }, { 3554, 10, -4 }, { -1446, 10, -4 }, { 13554, 10, -4 }, { 13554, 10, -4 }, { -481, 10, -3 }, { 18554, 10, -4 }, { 12402, 10, -4 }, { -11855, 10, -4 }, { -1793, 10, -4 }, { -1081, 10, -3 }, { 3345, 10, -4 }, { -1675, 10, -4 }, { -189, 10, -2 }, { 13762, 10, -4 }, { -629, 10, -4 }, { -17855, 10, -4 }, { -8719, 10, -4 }, { -7646, 10, -4 }, { 16654, 10, -4 }, { 24754, 10, -4 }, { 13692, 10, -4 }, { 18467, 10, -4 }, { 11113, 10, -4 }, { -17815, 10, -4 }, { -14573, 10, -4 }, { -7993, 10, -4 }, { 225, 10, -4 }, { 3341, 10, -4 }, { -24564, 10, -4 }, { 16882, 10, -4 }, { 5035, 10, -4 }, { -22871, 10, -4 }, { -8071, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 4, 5, 5, 6, 6, 8, 8, 8, 10, 11, 16, 17, 17, 18, 19, 20, 22, 23 }, aid2 { 7, 12, 4, 7, 12, 10, 21, 9, 11, 9, 10, 16, 13, 13, 18, 19, 20, 21, 22, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 401, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07B80004000000000000000000000000001600000003C6080 000000000000B1FC00001C04080000000C08C55F04BFD0F70C1008A2033667640092D02B7102B0 1DD8203864988828E2E09991842008608802C8C8071080C00E0800020000020000100004000004 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "6-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)quinoline" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "6-[4-methyl-5-(phenylmethylthio)-1,2,4-triazol-3-yl]quinoline" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "6-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)quinoline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "6-[4-methyl-5-(phenylmethylsulfanyl)-1,2,4-triazol-3-yl]quin oline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "6-[5-(benzylthio)-4-methyl-1,2,4-triazol-3-yl]quinoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C19H16N4S/c1-23-18(16-9-10-17-15(12-16)8-5-11-20-17 )21-22-19(23)24-13-14-6-3-2-4-7-14/h2-12H,13H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "CBWTXXCSXKCYTK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 37, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 332109568, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C19H16N4S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 33242214, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CN1C(=NN=C1SCC2=CC=CC=C2)C3=CC4=C(C=C3)N=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CN1C(=NN=C1SCC2=CC=CC=C2)C3=CC4=C(C=C3)N=CC=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 689, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 332109568, 10, -6 } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }