PC-Compounds ::= { { id { id cid 46324807 }, 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, 54, 55, 56 }, 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, c, h, h, 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, 23, 24, 24, 24, 25, 25, 25, 27, 27, 27, 28, 29, 29, 30, 30, 31 }, aid2 { 28, 31, 14, 26, 7, 8, 14, 9, 16, 25, 26, 53, 9, 10, 12, 32, 33, 15, 11, 34, 13, 19, 17, 18, 15, 20, 16, 35, 24, 22, 36, 23, 37, 38, 39, 40, 41, 42, 43, 22, 23, 26, 44, 45, 46, 47, 48, 27, 49, 50, 28, 51, 52, 29, 30, 54, 31, 55, 56 }, 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, 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, 54, 55, 56 }, conformers { { x { { 108308, 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 }, { 81282, 10, -4 }, { 72622, 10, -4 }, { 98602, 10, -4 }, { 89942, 10, -4 }, { 98602, 10, -4 }, { 107263, 10, -4 }, { 116398, 10, -4 }, { 12309, 10, -3 }, { 11809, 10, -3 }, { 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 }, { 72622, 10, -4 }, { 86651, 10, -4 }, { 75722, 10, -4 }, { 77991, 10, -4 }, { 69522, 10, -4 }, { 104708, 10, -4 }, { 100723, 10, -4 }, { 92497, 10, -4 }, { 96482, 10, -4 }, { 84573, 10, -4 }, { 117687, 10, -4 }, { 129256, 10, -4 }, { 120611, 10, -4 } }, y { { -44106, 10, -4 }, { 25839, 10, -4 }, { 839, 10, -4 }, { 25839, 10, -4 }, { 45839, 10, -4 }, { -14161, 10, -4 }, { 30839, 10, -4 }, { 15839, 10, -4 }, { 40839, 10, -4 }, { 25492, 10, -4 }, { 30631, 10, -4 }, { 10839, 10, -4 }, { 41047, 10, -4 }, { 30839, 10, -4 }, { 46186, 10, -4 }, { 40839, 10, -4 }, { 839, 10, -4 }, { 15839, 10, -4 }, { 25597, 10, -4 }, { 4608, 10, -3 }, { 839, 10, -4 }, { -4161, 10, -4 }, { 10839, 10, -4 }, { 45839, 10, -4 }, { -19161, 10, -4 }, { -4161, 10, -4 }, { -29161, 10, -4 }, { -34161, 10, -4 }, { -30094, 10, -4 }, { -37525, 10, -4 }, { -46186, 10, -4 }, { 16916, 10, -4 }, { 10013, 10, -4 }, { 19293, 10, -4 }, { 52385, 10, -4 }, { -2261, 10, -4 }, { 22039, 10, -4 }, { 30955, 10, -4 }, { 22477, 10, -4 }, { 2024, 10, -3 }, { 51438, 10, -4 }, { 49201, 10, -4 }, { 40723, 10, -4 }, { -10361, 10, -4 }, { 13939, 10, -4 }, { 4047, 10, -3 }, { 48939, 10, -4 }, { 51208, 10, -4 }, { -20238, 10, -4 }, { -13335, 10, -4 }, { -28084, 10, -4 }, { -34987, 10, -4 }, { -17261, 10, -4 }, { -24029, 10, -4 }, { -36877, 10, -4 }, { -5185, 10, -3 } }, 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, 28, 29, 30 }, aid2 { 28, 31, 7, 14, 9, 16, 9, 10, 15, 11, 13, 17, 18, 15, 16, 22, 23, 22, 23, 29, 30, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 688, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 6 }, { 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 "2021.10.14" }, value binary '00000371E07B30004000000000000000000000000001200000003060 8000000000000081D000001E04100000000C08C5D804B2C183C00008AC0325725400830080250A 104888991874C8086032E09591942108609600E8C9871888808EC8000040001000209000008000 200040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[2-(2-thienyl)ethyl]-4-[(3,6,7-trimethyl-2-oxo-quinoxali n-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 "2021.10.14" }, value sval "N-(2-thiophen-2-ylethyl)-4-[(3,6,7-trimethyl-2-oxo-1-quino xalinyl)methyl]benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(2-thiophen-2-ylethyl)-4-[(3,6,7-trimethyl-2-oxoq uinoxalin-1-yl)methyl]benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(2-thiophen-2-ylethyl)-4-[(3,6,7-trimethyl-2-oxoquinoxal in-1-yl)methyl]benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(2-thiophen-2-ylethyl)-4-[(3,6,7-trimethyl-2-oxidanylide ne-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 "2021.10.14" }, value sval "4-[(2-keto-3,6,7-trimethyl-quinoxalin-1-yl)methyl]-N-[2-(2 -thienyl)ethyl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H25N3O2S/c1-16-13-22-23(14-17(16)2)28(25(30)18 (3)27-22)15-19-6-8-20(9-7-19)24(29)26-11-10-21-5-4-12-31-21/h4-9,12-14H,10-11, 15H2,1-3H3,(H,26,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YWMLBDDVROPOIM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "431.16674822" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H25N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "431.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC2=C(C=C1C)N(C(=O)C(=N2)C)CC3=CC=C(C=C3)C(=O)NCCC4=CC =CS4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC2=C(C=C1C)N(C(=O)C(=N2)C)CC3=CC=C(C=C3)C(=O)NCCC4=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 "2021.10.14" }, value fval { 9, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "431.16674822" } }, count { heavy-atom 31, 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 } } }