PC-Compound ::= { id { id cid 53377414 }, 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, 42, 43, 44 }, 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, 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, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 26, 29, 15, 25, 7, 15, 32, 8, 11, 16, 25, 39, 8, 12, 13, 10, 12, 17, 13, 18, 14, 15, 30, 31, 16, 19, 20, 21, 33, 22, 34, 23, 35, 24, 36, 22, 37, 38, 24, 40, 41, 26, 27, 28, 42, 29, 43, 44 }, order { single, single, double, double, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, 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, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 63442, 10, -4 }, { 81962, 10, -4 }, { 81846, 10, -4 }, { 6426, 10, -3 }, { 6426, 10, -3 }, { 73244, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 73321, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 81962, 10, -4 }, { 73321, 10, -4 }, { 81923, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 90641, 10, -4 }, { 90564, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 99282, 10, -4 }, { 99243, 10, -4 }, { 73205, 10, -4 }, { 64526, 10, -4 }, { 55406, 10, -4 }, { 48686, 10, -4 }, { 53653, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 64188, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 90665, 10, -4 }, { 9054, 10, -3 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 67886, 10, -4 }, { 104663, 10, -4 }, { 104601, 10, -4 }, { 5414, 10, -3 }, { 42522, 10, -4 }, { 51109, 10, -4 } }, y { { -3231, 10, -3 }, { 28047, 10, -4 }, { -22436, 10, -4 }, { 28152, 10, -4 }, { 7459, 10, -4 }, { -7403, 10, -4 }, { 22805, 10, -4 }, { 12805, 10, -4 }, { 22805, 10, -4 }, { 12805, 10, -4 }, { 12597, 10, -4 }, { 27805, 10, -4 }, { 7805, 10, -4 }, { 7564, 10, -4 }, { 23014, 10, -4 }, { -2436, 10, -4 }, { 28152, 10, -4 }, { 7459, 10, -4 }, { 1253, 10, -3 }, { -7469, 10, -4 }, { 23014, 10, -4 }, { 12597, 10, -4 }, { 7497, 10, -4 }, { -2503, 10, -4 }, { -17402, 10, -4 }, { -22369, 10, -4 }, { -18266, 10, -4 }, { -25672, 10, -4 }, { -34352, 10, -4 }, { 34005, 10, -4 }, { 1605, 10, -4 }, { 34352, 10, -4 }, { 34352, 10, -4 }, { 1259, 10, -4 }, { 1873, 10, -3 }, { -13669, 10, -4 }, { 26134, 10, -4 }, { 9477, 10, -4 }, { -4282, 10, -4 }, { 10576, 10, -4 }, { -5623, 10, -4 }, { -12197, 10, -4 }, { -25, 10, -1 }, { -40006, 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, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 5, 5, 7, 7, 8, 9, 9, 9, 10, 10, 11, 14, 14, 16, 17, 18, 19, 20, 21, 23, 26, 27, 28 }, aid2 { 26, 29, 7, 15, 8, 11, 8, 12, 13, 10, 12, 17, 13, 18, 15, 16, 19, 20, 21, 22, 23, 24, 22, 24, 27, 28, 29 } } } } } }, 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 { 681, 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 '00000371C07B30004000000000000000000000000001200000003060C1 000000000000C1D400001E04100000000C0885D800B0C1C2C00008AC0325725400830080250A10 4888192074D80860B2E09591942108609400E8C9871C88808E8800004000120020100000800024 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-[2-(2-oxo-1H-benzo[g]quinoxalin-3-yl)phenyl]thiophene-2-ca rboxamide" }, { 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-(2-oxo-1H-benzo[g]quinoxalin-3-yl)phenyl]-2-thiopheneca rboxamide" }, { 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-(2-oxo-1H-benzo[g]quinoxalin-3-yl)phenyl]thiophene-2-ca rboxamide" }, { 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-(2-oxidanylidene-1H-benzo[g]quinoxalin-3-yl)phenyl]thio phene-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-(2-keto-1H-benzo[g]quinoxalin-3-yl)phenyl]thiophene-2-c arboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C23H15N3O2S/c27-22(20-10-5-11-29-20)25-17-9-4-3-8-1 6(17)21-23(28)26-19-13-15-7-2-1-6-14(15)12-18(19)24-21/h1-13H,(H,25,27)(H,26,2 8)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "GTGSDZFHWYEEHL-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 { 44, 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 { 397088498, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C23H15N3O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 3974491, 10, -4 } }, { 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=C3C(=CC2=C1)NC(=O)C(=N3)C4=CC=CC=C4NC(=O)C5=CC=CS5" }, { 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=C3C(=CC2=C1)NC(=O)C(=N3)C4=CC=CC=C4NC(=O)C5=CC=CS5" }, { 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 { 397088498, 10, -6 } } }, count { heavy-atom 29, 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 } }