PC-Compound ::= { id { id cid 53377411 }, 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, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 19, 23, 26, 13, 22, 11, 13, 27, 9, 12, 10, 22, 30, 9, 10, 14, 13, 15, 12, 16, 17, 18, 28, 19, 29, 20, 31, 21, 32, 19, 33, 21, 34, 35, 23, 24, 25, 36, 26, 37, 38 }, order { single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, double, single, single, 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 { { 2, 10, 0 }, { 72437, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 80901, 10, -4 }, { 80901, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 64347, 10, -4 }, { 74128, 10, -4 }, { 79128, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 6001, 10, -3 }, { 80829, 10, -4 }, { 80829, 10, -4 }, { 23291, 10, -4 }, { 95319, 10, -4 }, { 95319, 10, -4 }, { 59739, 10, -4 }, { 7665, 10, -3 }, { 85294, 10, -4 } }, y { { 7088, 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 }, { 2088, 10, -4 }, { -22912, 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 }, { 3988, 10, -4 }, { -34458, 10, -4 }, { -1366, 10, -4 }, { -11012, 10, -4 }, { -26241, 10, -4 }, { -9583, 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 { 2, 2, 5, 5, 6, 6, 8, 8, 9, 10, 11, 11, 12, 14, 15, 16, 17, 18, 20, 23, 24, 25 }, aid2 { 23, 26, 11, 13, 9, 12, 10, 14, 13, 15, 12, 16, 17, 18, 19, 20, 21, 19, 21, 24, 25, 26 } } } } } }, 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 { 599, 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 '00000371C07B3000440000000000000000000000000120000000306080 00000000000081D000001E06100000000C0A85D820B0C182C00008AC0325725400830080250F10 4888192076D80860B2E19791942108609400E8C9871C88808E0400000002020020080000000404 0040000000000000'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-[5-chloro-2-(3-oxo-4H-quinoxalin-2-yl)phenyl]thiophene-2-c arboxamide" }, { 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-[5-chloro-2-(3-oxo-4H-quinoxalin-2-yl)phenyl]-2-thiophenec arboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[5-chloro-2-(3-oxo-4H-quinoxalin-2-yl)phenyl]thiophene-2-c arboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-[5-chloranyl-2-(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-[5-chloro-2-(3-keto-4H-quinoxalin-2-yl)phenyl]thiophene-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/C19H12ClN3O2S/c20-11-7-8-12(15(10-11)23-18(24)16-6- 3-9-26-16)17-19(25)22-14-5-2-1-4-13(14)21-17/h1-10H,(H,22,25)(H,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "OQVDVROJIIHDBB-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 { 38, 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 { 381033875, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C19H12ClN3O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 38183548, 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=C2C(=C1)NC(=O)C(=N2)C3=C(C=C(C=C3)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=C2C(=C1)NC(=O)C(=N2)C3=C(C=C(C=C3)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 { 381033875, 10, -6 } } }, count { heavy-atom 26, 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 } }