PC-Compounds ::= { { id { id cid 46324769 }, 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, 48, 49, 50, 51, 52, 53 }, 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, c, h, h, h, h, 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, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 26, 26, 26, 27, 28, 28, 29, 29, 30 }, aid2 { 27, 30, 14, 25, 7, 8, 14, 9, 16, 25, 26, 48, 9, 10, 12, 31, 32, 15, 11, 33, 13, 19, 17, 18, 15, 20, 16, 34, 22, 23, 35, 24, 36, 37, 38, 39, 40, 41, 42, 23, 24, 25, 43, 44, 45, 46, 47, 27, 49, 50, 28, 29, 51, 30, 52, 53 }, order { single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 106693, 10, -4 }, { 72622, 10, -4 }, { 98602, 10, -4 }, { 55301, 10, -4 }, { 55301, 10, -4 }, { 89942, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 37702, 10, -4 }, { 28641, 10, -4 }, { 63961, 10, -4 }, { 28641, 10, -4 }, { 63961, 10, -4 }, { 37702, 10, -4 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 72622, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81282, 10, -4 }, { 72622, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 98602, 10, -4 }, { 98602, 10, -4 }, { 90512, 10, -4 }, { 93602, 10, -4 }, { 103603, 10, -4 }, { 49196, 10, -4 }, { 53181, 10, -4 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 58592, 10, -4 }, { 72622, 10, -4 }, { 16879, 10, -4 }, { 14643, 10, -4 }, { 23121, 10, -4 }, { 23121, 10, -4 }, { 14643, 10, -4 }, { 16879, 10, -4 }, { 75722, 10, -4 }, { 77991, 10, -4 }, { 69522, 10, -4 }, { 72622, 10, -4 }, { 86651, 10, -4 }, { 84573, 10, -4 }, { 104708, 10, -4 }, { 100723, 10, -4 }, { 84616, 10, -4 }, { 89958, 10, -4 }, { 107247, 10, -4 } }, y { { -35857, 10, -4 }, { 25021, 10, -4 }, { 21, 10, -4 }, { 25021, 10, -4 }, { 45021, 10, -4 }, { -14979, 10, -4 }, { 30021, 10, -4 }, { 15021, 10, -4 }, { 40021, 10, -4 }, { 24674, 10, -4 }, { 29813, 10, -4 }, { 10021, 10, -4 }, { 40229, 10, -4 }, { 30021, 10, -4 }, { 45367, 10, -4 }, { 40021, 10, -4 }, { 21, 10, -4 }, { 15021, 10, -4 }, { 24779, 10, -4 }, { 45262, 10, -4 }, { 21, 10, -4 }, { 45021, 10, -4 }, { -4979, 10, -4 }, { 10021, 10, -4 }, { -4979, 10, -4 }, { -19979, 10, -4 }, { -29979, 10, -4 }, { -35857, 10, -4 }, { -45367, 10, -4 }, { -45367, 10, -4 }, { 16098, 10, -4 }, { 9195, 10, -4 }, { 18475, 10, -4 }, { 51567, 10, -4 }, { -3079, 10, -4 }, { 21221, 10, -4 }, { 30137, 10, -4 }, { 21659, 10, -4 }, { 19422, 10, -4 }, { 5062, 10, -3 }, { 48383, 10, -4 }, { 39905, 10, -4 }, { 39652, 10, -4 }, { 48121, 10, -4 }, { 5039, 10, -3 }, { -11179, 10, -4 }, { 13121, 10, -4 }, { -18079, 10, -4 }, { -21056, 10, -4 }, { -14153, 10, -4 }, { -33941, 10, -4 }, { -50383, 10, -4 }, { -50383, 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, 9, 10, 11, 12, 12, 13, 14, 17, 18, 21, 21, 27, 28, 29 }, aid2 { 27, 30, 7, 14, 9, 16, 9, 10, 15, 11, 13, 17, 18, 15, 16, 23, 24, 23, 24, 28, 29, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 673, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07B30004000000000000000000000000001200000003060 8000000000000081D000001E04100000000C08C5D804B2C183C00008AC0325725400830080250A 104888991874C8086032E09591942108608600E8C9871888808EC8000040001000209000008000 200040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(2-thienylmethyl)-4-[(3,6,7-trimethyl-2-oxo-quinoxalin-1 -yl)methyl]benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(thiophen-2-ylmethyl)-4-[(3,6,7-trimethyl-2-oxo-1-quinox alinyl)methyl]benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(thiophen-2-ylmethyl)-4-[(3,6,7-trimethyl-2-oxoqu inoxalin-1-yl)methyl]benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(thiophen-2-ylmethyl)-4-[(3,6,7-trimethyl-2-oxoquinoxali n-1-yl)methyl]benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(thiophen-2-ylmethyl)-4-[(3,6,7-trimethyl-2-oxidanyliden e-quinoxalin-1-yl)methyl]benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[(2-keto-3,6,7-trimethyl-quinoxalin-1-yl)methyl]-N-(2-th enyl)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H23N3O2S/c1-15-11-21-22(12-16(15)2)27(24(29)17 (3)26-21)14-18-6-8-19(9-7-18)23(28)25-13-20-5-4-10-30-20/h4-12H,13-14H2,1-3H3, (H,25,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IEVNHBNWIYBNHM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 36, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "417.15109816" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H23N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "417.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(C=C1C)N(C(=O)C(=N2)C)CC3=CC=C(C=C3)C(=O)NCC4=CC= CS4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(C=C1C)N(C(=O)C(=N2)C)CC3=CC=C(C=C3)C(=O)NCC4=CC= CS4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 9, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "417.15109816" } }, count { heavy-atom 30, 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 -1 } } }