PC-Compound ::= { id { id cid 53377448 }, 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, 45, 46, 47 }, 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, h, h, h, h, 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, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 25, 28, 17, 22, 11, 22, 39, 13, 18, 17, 19, 40, 8, 14, 15, 29, 10, 12, 10, 11, 13, 30, 16, 16, 31, 17, 32, 36, 37, 33, 34, 35, 38, 19, 20, 21, 23, 41, 24, 42, 25, 24, 43, 44, 26, 27, 45, 28, 46, 47 }, order { single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, 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, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 73007, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89561, 10, -4 }, { 89561, 10, -4 }, { 63301, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 71962, 10, -4 }, { 81097, 10, -4 }, { 87788, 10, -4 }, { 82788, 10, -4 }, { 3403, 10, -3 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 231, 10, -2 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 45981, 10, -4 }, { 68671, 10, -4 }, { 71962, 10, -4 }, { 8949, 10, -3 }, { 8949, 10, -3 }, { 103979, 10, -4 }, { 103979, 10, -4 }, { 82386, 10, -4 }, { 93954, 10, -4 }, { 8531, 10, -3 } }, y { { 32033, 10, -4 }, { -27912, 10, -4 }, { 22088, 10, -4 }, { 7088, 10, -4 }, { -7912, 10, -4 }, { -27912, 10, -4 }, { -12912, 10, -4 }, { -7912, 10, -4 }, { -7912, 10, -4 }, { -12912, 10, -4 }, { 2088, 10, -4 }, { 2088, 10, -4 }, { -12912, 10, -4 }, { -7912, 10, -4 }, { -22912, 10, -4 }, { 7088, 10, -4 }, { -22912, 10, -4 }, { -12912, 10, -4 }, { -22912, 10, -4 }, { -7566, 10, -4 }, { -28259, 10, -4 }, { 17088, 10, -4 }, { -12704, 10, -4 }, { -2312, 10, -3 }, { 22088, 10, -4 }, { 1802, 10, -3 }, { 25452, 10, -4 }, { 34112, 10, -4 }, { -16012, 10, -4 }, { -19112, 10, -4 }, { 5188, 10, -4 }, { -2543, 10, -4 }, { -22912, 10, -4 }, { -29112, 10, -4 }, { -22912, 10, -4 }, { -4812, 10, -4 }, { -13282, 10, -4 }, { 13288, 10, -4 }, { 3988, 10, -4 }, { -34112, 10, -4 }, { -1366, 10, -4 }, { -34458, 10, -4 }, { -9583, 10, -4 }, { -26241, 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, 5, 5, 6, 6, 8, 8, 9, 9, 11, 12, 13, 18, 18, 19, 20, 21, 23, 25, 26, 27 }, aid2 { 25, 28, 13, 18, 17, 19, 10, 12, 10, 11, 16, 16, 17, 19, 20, 21, 23, 24, 24, 26, 27, 28 } } } } } }, 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 { 635, 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 4 }, { 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 '00000371E07B3000400000000000000000000000000120000000306080 00000000000081D000001E04100000000D0885D800B2C182C00008AC0325725400830080250A10 4888192074D80860B2E09591942108609400E8C9871C88C08E8800020000020020100004000004 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-[4-isopropyl-2-(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-(3-oxo-4H-quinoxalin-2-yl)-4-propan-2-ylphenyl]-2-thiop henecarboxamide" }, { 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-(3-oxo-4H-quinoxalin-2-yl)-4-propan-2-ylphenyl]thiophen e-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-(3-oxidanylidene-4H-quinoxalin-2-yl)-4-propan-2-yl-phen yl]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-[4-isopropyl-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/C22H19N3O2S/c1-13(2)14-9-10-16(24-21(26)19-8-5-11-2 8-19)15(12-14)20-22(27)25-18-7-4-3-6-17(18)23-20/h3-13H,1-2H3,(H,24,26)(H,25,2 7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "HWOYIOLMBQSTQS-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 { 43, 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 { 389119798, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C22H19N3O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 38947016, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(C)C1=CC(=C(C=C1)NC(=O)C2=CC=CS2)C3=NC4=CC=CC=C4NC3=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(C)C1=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 "3.408", 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 { 389119798, 10, -6 } } }, count { heavy-atom 28, 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 43 } }