PC-Compounds ::= { { id { id cid 46449728 }, 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 }, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 17, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29 }, aid2 { 14, 28, 16, 17, 8, 12, 17, 7, 16, 33, 9, 19, 11, 14, 30, 9, 15, 13, 13, 16, 18, 20, 21, 22, 31, 32, 34, 23, 18, 35, 19, 36, 24, 25, 37, 26, 38, 39, 40, 41, 27, 42, 43, 44, 45, 29, 46, 29, 47, 28, 48, 49, 50 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 11, bottom 14, below 30, parity any, type tetrahedral } }, 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 }, conformers { { x { { 34756, 10, -4 }, { 61878, 10, -4 }, { 114461, 10, -4 }, { 97141, 10, -4 }, { 5316, 10, -3 }, { 97141, 10, -4 }, { 44519, 10, -4 }, { 8848, 10, -3 }, { 8848, 10, -3 }, { 7048, 10, -3 }, { 44558, 10, -4 }, { 97141, 10, -4 }, { 79541, 10, -4 }, { 3584, 10, -3 }, { 79541, 10, -4 }, { 6184, 10, -3 }, { 105801, 10, -4 }, { 7048, 10, -3 }, { 105801, 10, -4 }, { 35917, 10, -4 }, { 53237, 10, -4 }, { 105801, 10, -4 }, { 2672, 10, -3 }, { 114461, 10, -4 }, { 35955, 10, -4 }, { 53276, 10, -4 }, { 2, 10, 0 }, { 24967, 10, -4 }, { 44635, 10, -4 }, { 44495, 10, -4 }, { 91035, 10, -4 }, { 9502, 10, -3 }, { 53136, 10, -4 }, { 79613, 10, -4 }, { 79613, 10, -4 }, { 65123, 10, -4 }, { 30535, 10, -4 }, { 58594, 10, -4 }, { 102701, 10, -4 }, { 11117, 10, -3 }, { 108901, 10, -4 }, { 25454, 10, -4 }, { 117561, 10, -4 }, { 119831, 10, -4 }, { 111361, 10, -4 }, { 30598, 10, -4 }, { 58657, 10, -4 }, { 13836, 10, -4 }, { 22423, 10, -4 }, { 44659, 10, -4 } }, y { { -12254, 10, -4 }, { 12587, 10, -4 }, { -17654, 10, -4 }, { -17654, 10, -4 }, { -2379, 10, -4 }, { 2346, 10, -4 }, { 2654, 10, -4 }, { -12654, 10, -4 }, { -2654, 10, -4 }, { -2446, 10, -4 }, { 12654, 10, -4 }, { -27654, 10, -4 }, { 2693, 10, -4 }, { -2312, 10, -4 }, { -18001, 10, -4 }, { 2587, 10, -4 }, { -12654, 10, -4 }, { -12862, 10, -4 }, { -2654, 10, -4 }, { 17688, 10, -4 }, { 17621, 10, -4 }, { -32654, 10, -4 }, { 179, 10, -3 }, { 2346, 10, -4 }, { 27687, 10, -4 }, { 27621, 10, -4 }, { -5615, 10, -4 }, { -14295, 10, -4 }, { 32654, 10, -4 }, { -3546, 10, -4 }, { -26577, 10, -4 }, { -3348, 10, -3 }, { -8579, 10, -4 }, { 8892, 10, -4 }, { -242, 10, -2 }, { -15983, 10, -4 }, { 14608, 10, -4 }, { 145, 10, -2 }, { -38023, 10, -4 }, { -35754, 10, -4 }, { -27285, 10, -4 }, { 786, 10, -3 }, { -3023, 10, -4 }, { 5446, 10, -4 }, { 7715, 10, -4 }, { 30808, 10, -4 }, { 307, 10, -2 }, { -4944, 10, -4 }, { -19949, 10, -4 }, { 38854, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 6, 6, 7, 8, 8, 9, 10, 10, 11, 11, 14, 15, 17, 20, 21, 23, 25, 26, 27 }, aid2 { 14, 28, 8, 17, 9, 19, 5, 9, 15, 13, 13, 18, 20, 21, 23, 18, 19, 25, 26, 27, 29, 29, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 646, 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 8000000000000081D000001E04100000000C28C5D804B2C183C00008AC0325725400830080250A 104888991874C8086032E09591942108608600E8C9871C89C09E08000040000000201000008000 000040000000000000'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 "1-ethyl-3-methyl-2-oxo-N-[phenyl(2-thienyl)methyl]quinoxal ine-6-carboxamide" }, { 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 "1-ethyl-3-methyl-2-oxo-N-[phenyl(thiophen-2-yl)methyl]-6-q uinoxalinecarboxamide" }, { 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 "1-ethyl-3-methyl-2-oxo-N-[phenyl(thiophen-2-yl)meth yl]quinoxaline-6-carboxamide" }, { 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 "1-ethyl-3-methyl-2-oxo-N-[phenyl(thiophen-2-yl)methyl]quin oxaline-6-carboxamide" }, { 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 "1-ethyl-3-methyl-2-oxidanylidene-N-[phenyl(thiophen-2-yl)m ethyl]quinoxaline-6-carboxamide" }, { 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 "1-ethyl-2-keto-3-methyl-N-[phenyl(2-thienyl)methyl]quinoxa line-6-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H21N3O2S/c1-3-26-19-12-11-17(14-18(19)24-15(2) 23(26)28)22(27)25-21(20-10-7-13-29-20)16-8-5-4-6-9-16/h4-14,21H,3H2,1-2H3,(H,2 5,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XBFBWZNBDNEDKT-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 { 34, 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 "403.13544809" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H21N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "403.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C2=C(C=C(C=C2)C(=O)NC(C3=CC=CC=C3)C4=CC=CS4)N=C(C1=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C2=C(C=C(C=C2)C(=O)NC(C3=CC=CC=C3)C4=CC=CS4)N=C(C1=O)C" }, { 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 "403.13544809" } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }