PC-Compounds ::= { { id { id cid 53383126 }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, element { 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35 }, aid2 { 13, 17, 6, 13, 47, 12, 16, 17, 19, 20, 7, 8, 36, 9, 37, 38, 10, 39, 40, 11, 41, 42, 11, 43, 44, 45, 46, 13, 14, 48, 15, 49, 50, 18, 51, 52, 19, 21, 20, 24, 25, 22, 23, 26, 53, 27, 54, 30, 31, 28, 55, 29, 56, 27, 57, 58, 32, 59, 32, 60, 33, 61, 34, 62, 63, 35, 64, 35, 65, 66 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 4, top 13, bottom 14, below 48, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 37041, 10, -4 }, { 37041, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 27981, 10, -4 }, { 27981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 66592, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 95388, 10, -4 }, { 91403, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 57932, 10, -4 }, { 6001, 10, -3 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 37113, 10, -4 }, { 37113, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 22623, 10, -4 }, { 22623, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 14631, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 } }, y { { -5, 10, -1 }, { 5, 10, -1 }, { -2, 10, 0 }, { 5, 10, -1 }, { 25, 10, -1 }, { -25, 10, -1 }, { -35, 10, -1 }, { -2, 10, 0 }, { -4, 10, 0 }, { -25, 10, -1 }, { -35, 10, -1 }, { -5, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { -2, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { -25, 10, -1 }, { 2, 10, 0 }, { 2, 10, 0 }, { 4653, 10, -4 }, { 25347, 10, -4 }, { 25, 10, -1 }, { -35, 10, -1 }, { -2, 10, 0 }, { 9792, 10, -4 }, { 20208, 10, -4 }, { -4, 10, 0 }, { -25, 10, -1 }, { 2, 10, 0 }, { 35, 10, -1 }, { -35, 10, -1 }, { 25, 10, -1 }, { 4, 10, 0 }, { 35, 10, -1 }, { -281, 10, -2 }, { -33923, 10, -4 }, { -40826, 10, -4 }, { -1525, 10, -3 }, { -1525, 10, -3 }, { -4475, 10, -3 }, { -4475, 10, -3 }, { -26077, 10, -4 }, { -19174, 10, -4 }, { -40826, 10, -4 }, { -33923, 10, -4 }, { -231, 10, -2 }, { -19, 10, -2 }, { -4174, 10, -4 }, { -11077, 10, -4 }, { -25826, 10, -4 }, { -18923, 10, -4 }, { -1546, 10, -4 }, { 31546, 10, -4 }, { -381, 10, -2 }, { -138, 10, -2 }, { 6671, 10, -4 }, { 23329, 10, -4 }, { -462, 10, -2 }, { -219, 10, -2 }, { 138, 10, -2 }, { 381, 10, -2 }, { -381, 10, -2 }, { 219, 10, -2 }, { 462, 10, -2 }, { 381, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 12, 16, 16, 17, 18, 18, 19, 21, 22, 23, 23, 24, 25, 26, 28, 29, 30, 31, 33, 34 }, aid2 { 16, 17, 19, 20, 14, 19, 21, 20, 24, 25, 22, 26, 27, 30, 31, 28, 29, 27, 32, 32, 33, 34, 35, 35 } } } } } }, 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 { 747, 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 3 }, { 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 7 }, { 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 '00000371E07B30000000000000000000000000000000000000003060 C1820000000000815000001E00100000000C28C1980430C083C00000A803257254008200002102 00088881A874980860B2C095B1942008609600C8C8071888808E00000000000000200000000000 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 "N-cyclohexyl-2-(2-oxo-3-phenyl-quinoxalin-1-yl)-4-phenyl-b utanamide" }, { 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-cyclohexyl-2-(2-oxo-3-phenyl-1-quinoxalinyl)-4-phenylbut anamide" }, { 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-cyclohexyl-2-(2-oxo-3-phenylquinoxalin-1-yl)-4-ph enylbutanamide" }, { 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-cyclohexyl-2-(2-oxo-3-phenylquinoxalin-1-yl)-4-phenylbut anamide" }, { 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-cyclohexyl-2-(2-oxidanylidene-3-phenyl-quinoxalin-1-yl)- 4-phenyl-butanamide" }, { 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 "N-cyclohexyl-2-(2-keto-3-phenyl-quinoxalin-1-yl)-4-phenyl- butyramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C30H31N3O2/c34-29(31-24-16-8-3-9-17-24)27(21-20-2 2-12-4-1-5-13-22)33-26-19-11-10-18-25(26)32-28(30(33)35)23-14-6-2-7-15-23/h1-2 ,4-7,10-15,18-19,24,27H,3,8-9,16-17,20-21H2,(H,31,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CRJMBGDVFQHFCY-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 { 6, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "465.24162724" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H31N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "465.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(CC1)NC(=O)C(CCC2=CC=CC=C2)N3C4=CC=CC=C4N=C(C3=O)C5=C C=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(CC1)NC(=O)C(CCC2=CC=CC=C2)N3C4=CC=CC=C4N=C(C3=O)C5=C C=CC=C5" }, { 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 { 618, 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 "465.24162724" } }, count { heavy-atom 35, 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 } } }