PC-Compound ::= { id { id cid 53377455 }, 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 }, element { cl, cl, s, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 21, 22, 24, 27, 14, 23, 11, 14, 28, 10, 13, 12, 23, 33, 10, 12, 15, 14, 13, 17, 16, 18, 19, 29, 20, 30, 21, 31, 22, 32, 20, 34, 35, 22, 24, 25, 26, 36, 27, 37, 38 }, order { single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { 89942, 10, -4 }, { 89942, 10, -4 }, { 63776, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 72241, 10, -4 }, { 72241, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 55686, 10, -4 }, { 65468, 10, -4 }, { 70468, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 72169, 10, -4 }, { 72169, 10, -4 }, { 5135, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 51079, 10, -4 }, { 6799, 10, -3 }, { 76634, 10, -4 } }, y { { -28154, 10, -4 }, { -7671, 10, -4 }, { 1802, 10, -3 }, { -27912, 10, -4 }, { 22088, 10, -4 }, { -27912, 10, -4 }, { -7912, 10, -4 }, { 7088, 10, -4 }, { -7912, 10, -4 }, { -12912, 10, -4 }, { -22912, 10, -4 }, { 2088, 10, -4 }, { -12912, 10, -4 }, { -22912, 10, -4 }, { -12912, 10, -4 }, { 7088, 10, -4 }, { -28259, 10, -4 }, { -7566, 10, -4 }, { -7912, 10, -4 }, { 2088, 10, -4 }, { -2312, 10, -3 }, { -12704, 10, -4 }, { 17088, 10, -4 }, { 22088, 10, -4 }, { 32033, 10, -4 }, { 34112, 10, -4 }, { 25452, 10, -4 }, { -34112, 10, -4 }, { -19112, 10, -4 }, { 13288, 10, -4 }, { -34458, 10, -4 }, { -1366, 10, -4 }, { 3988, 10, -4 }, { -11012, 10, -4 }, { 5188, 10, -4 }, { 36182, 10, -4 }, { 39776, 10, -4 }, { 24804, 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 { 3, 3, 6, 6, 7, 7, 9, 9, 10, 11, 11, 12, 13, 15, 16, 17, 18, 19, 21, 24, 25, 26 }, aid2 { 24, 27, 11, 14, 10, 13, 12, 15, 14, 13, 17, 16, 18, 19, 20, 21, 22, 20, 22, 25, 26, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 632, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371C07B3000460000000000000000000000000120000000306080 00000000000081D000001E06100000000C0A85D820B0C182C00008AC0325725400830080250F10 488A592076D80860B2E19791942108609400E8C9871C88808E0000400002020024000080000404 0048000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[2-(6,7-dichloro-3-oxo-4H-quinoxalin-2-yl)phenyl]thiophene -2-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[2-(6,7-dichloro-3-oxo-4H-quinoxalin-2-yl)phenyl]-2-thioph enecarboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[2-(6,7-dichloro-3-oxo-4H-quinoxalin-2-yl)phenyl]thiophene -2-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[2-[6,7-bis(chloranyl)-3-oxidanylidene-4H-quinoxalin-2-yl] phenyl]thiophene-2-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[2-(6,7-dichloro-3-keto-4H-quinoxalin-2-yl)phenyl]thiophen e-2-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C19H11Cl2N3O2S/c20-11-8-14-15(9-12(11)21)24-19(26)1 7(22-14)10-4-1-2-5-13(10)23-18(25)16-6-3-7-27-16/h1-9H,(H,23,25)(H,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "XACZURRGZKRLIW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 45, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 414994903, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C19H11Cl2N3O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 41628054, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1=CC=C(C(=C1)C2=NC3=CC(=C(C=C3NC2=O)Cl)Cl)NC(=O)C4=CC=CS4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1=CC=C(C(=C1)C2=NC3=CC(=C(C=C3NC2=O)Cl)Cl)NC(=O)C4=CC=CS4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 988, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 414994903, 10, -6 } } }, count { heavy-atom 27, 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 10 } }