PC-Compound ::= { id { id cid 3163412 }, 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, 41 }, element { 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 23, 26, 15, 20, 12, 15, 30, 8, 13, 9, 20, 31, 8, 9, 10, 15, 14, 11, 27, 16, 19, 13, 17, 18, 16, 28, 29, 21, 32, 22, 33, 34, 35, 36, 23, 22, 37, 38, 24, 25, 39, 26, 40, 41 }, order { single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, 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, 39, 40, 41 }, conformers { { x { { 64347, 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 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 80901, 10, -4 }, { 80901, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 63301, 10, -4 }, { 72437, 10, -4 }, { 79128, 10, -4 }, { 74128, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 63301, 10, -4 }, { 6001, 10, -3 }, { 80829, 10, -4 }, { 80829, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 95319, 10, -4 }, { 95319, 10, -4 }, { 73726, 10, -4 }, { 85294, 10, -4 }, { 7665, 10, -3 } }, y { { 32033, 10, -4 }, { -27912, 10, -4 }, { 22088, 10, -4 }, { -27912, 10, -4 }, { -7912, 10, -4 }, { 7088, 10, -4 }, { -7912, 10, -4 }, { -12912, 10, -4 }, { 2088, 10, -4 }, { -12912, 10, -4 }, { -7912, 10, -4 }, { -22912, 10, -4 }, { -12912, 10, -4 }, { 7088, 10, -4 }, { -22912, 10, -4 }, { 2088, 10, -4 }, { -28259, 10, -4 }, { -7566, 10, -4 }, { -12912, 10, -4 }, { 17088, 10, -4 }, { -2312, 10, -3 }, { -12704, 10, -4 }, { 22088, 10, -4 }, { 1802, 10, -3 }, { 25452, 10, -4 }, { 34112, 10, -4 }, { -19112, 10, -4 }, { 13288, 10, -4 }, { 5188, 10, -4 }, { -34112, 10, -4 }, { 3988, 10, -4 }, { -34458, 10, -4 }, { -1366, 10, -4 }, { -7543, 10, -4 }, { -16012, 10, -4 }, { -18282, 10, -4 }, { -26241, 10, -4 }, { -9583, 10, -4 }, { 11956, 10, -4 }, { 24804, 10, -4 }, { 39776, 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 { 1, 1, 4, 4, 5, 5, 7, 7, 8, 9, 10, 11, 12, 12, 13, 14, 17, 18, 21, 23, 24, 25 }, aid2 { 23, 26, 12, 15, 8, 13, 9, 10, 15, 14, 11, 16, 13, 17, 18, 16, 21, 22, 22, 24, 25, 26 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 594, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371C07B3000400000000000000000000000000120000000306080 00000000000081D000001E04100000000C0885D800B2C182C00008AC0325725400830080250A10 4888192074D80860B2E09591942108609400E8C9871C88C08E0800020000020020100004000004 0040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-[4-methyl-2-(3-oxo-4H-quinoxalin-2-yl)phenyl]thiophene-2-c arboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-[4-methyl-2-(3-oxo-4H-quinoxalin-2-yl)phenyl]-2-thiophenec arboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-[4-methyl-2-(3-oxo-4H-quinoxalin-2-yl)phenyl]thiophene-2-c arboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-[4-methyl-2-(3-oxidanylidene-4H-quinoxalin-2-yl)phenyl]thi ophene-2-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-[2-(3-keto-4H-quinoxalin-2-yl)-4-methyl-phenyl]thiophene-2 -carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C20H15N3O2S/c1-12-8-9-14(22-19(24)17-7-4-10-26-17)1 3(11-12)18-20(25)23-16-6-3-2-5-15(16)21-18/h2-11H,1H3,(H,22,24)(H,23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "MTPLAVMIMIGCBW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 36, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 361088498, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C20H15N3O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 361417, 10, -3 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=CC(=C(C=C1)NC(=O)C2=CC=CS2)C3=NC4=CC=CC=C4NC3=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=CC(=C(C=C1)NC(=O)C2=CC=CS2)C3=NC4=CC=CC=C4NC3=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 988, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 361088498, 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 14 } }