PC-Compounds ::= { { id { id cid 16681904 }, 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, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, element { cl, o, o, o, o, n, 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, 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, 2, 3, 4, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 30, 30, 30, 30, 31, 31, 31, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 44 }, aid2 { 29, 7, 10, 16, 17, 32, 12, 13, 17, 15, 16, 52, 53, 24, 32, 62, 11, 12, 14, 13, 45, 46, 47, 48, 16, 49, 15, 50, 51, 18, 19, 20, 21, 22, 23, 24, 54, 25, 55, 27, 56, 28, 57, 26, 26, 58, 59, 29, 60, 29, 61, 31, 33, 34, 63, 32, 64, 65, 35, 37, 36, 38, 39, 66, 40, 67, 41, 68, 42, 69, 43, 70, 44, 71, 43, 72, 44, 73, 74, 75 }, order { single, single, single, double, double, double, 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, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 11, bottom 12, below 14, parity any, type tetrahedral }, tetrahedral { center 13, above 6, top 11, bottom 16, below 49, parity clockwise, 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, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { 2, 10, 0 }, { 62569, 10, -4 }, { 77469, 10, -4 }, { 63848, 10, -4 }, { 95103, 10, -4 }, { 65659, 10, -4 }, { 65659, 10, -4 }, { 91482, 10, -4 }, { 7928, 10, -3 }, { 70659, 10, -4 }, { 78749, 10, -4 }, { 62569, 10, -4 }, { 75659, 10, -4 }, { 78749, 10, -4 }, { 75659, 10, -4 }, { 81537, 10, -4 }, { 59781, 10, -4 }, { 81537, 10, -4 }, { 49836, 10, -4 }, { 77469, 10, -4 }, { 91482, 10, -4 }, { 45768, 10, -4 }, { 43958, 10, -4 }, { 83347, 10, -4 }, { 9736, 10, -3 }, { 93292, 10, -4 }, { 35823, 10, -4 }, { 34013, 10, -4 }, { 29945, 10, -4 }, { 86968, 10, -4 }, { 8109, 10, -3 }, { 85158, 10, -4 }, { 82901, 10, -4 }, { 96913, 10, -4 }, { 72956, 10, -4 }, { 102791, 10, -4 }, { 88778, 10, -4 }, { 100981, 10, -4 }, { 68888, 10, -4 }, { 112736, 10, -4 }, { 84711, 10, -4 }, { 110926, 10, -4 }, { 74766, 10, -4 }, { 116804, 10, -4 }, { 81849, 10, -4 }, { 84413, 10, -4 }, { 56905, 10, -4 }, { 59469, 10, -4 }, { 72844, 10, -4 }, { 84413, 10, -4 }, { 81849, 10, -4 }, { 95126, 10, -4 }, { 94004, 10, -4 }, { 71303, 10, -4 }, { 94004, 10, -4 }, { 49413, 10, -4 }, { 4648, 10, -3 }, { 103526, 10, -4 }, { 96937, 10, -4 }, { 33301, 10, -4 }, { 30368, 10, -4 }, { 73114, 10, -4 }, { 8949, 10, -3 }, { 7595, 10, -3 }, { 76783, 10, -4 }, { 69311, 10, -4 }, { 100269, 10, -4 }, { 94945, 10, -4 }, { 97336, 10, -4 }, { 62722, 10, -4 }, { 116381, 10, -4 }, { 88355, 10, -4 }, { 113448, 10, -4 }, { 72244, 10, -4 }, { 12297, 10, -3 } }, y { { 54271, 10, -4 }, { 29096, 10, -4 }, { 67588, 10, -4 }, { 67588, 10, -4 }, { -21911, 10, -4 }, { 50362, 10, -4 }, { 19586, 10, -4 }, { 57407, 10, -4 }, { -14866, 10, -4 }, { 34974, 10, -4 }, { 40852, 10, -4 }, { 40852, 10, -4 }, { 50362, 10, -4 }, { 29096, 10, -4 }, { 19586, 10, -4 }, { 58452, 10, -4 }, { 58452, 10, -4 }, { 11495, 10, -4 }, { 57407, 10, -4 }, { 236, 10, -3 }, { 12541, 10, -4 }, { 48272, 10, -4 }, { 65497, 10, -4 }, { -573, 10, -3 }, { 445, 10, -3 }, { -4685, 10, -4 }, { 47226, 10, -4 }, { 64452, 10, -4 }, { 55317, 10, -4 }, { -40182, 10, -4 }, { -32091, 10, -4 }, { -22956, 10, -4 }, { -49317, 10, -4 }, { -39136, 10, -4 }, { -50362, 10, -4 }, { -47226, 10, -4 }, { -57407, 10, -4 }, { -30001, 10, -4 }, { -59498, 10, -4 }, { -46181, 10, -4 }, { -66543, 10, -4 }, { -28956, 10, -4 }, { -67588, 10, -4 }, { -37046, 10, -4 }, { 35482, 10, -4 }, { 43374, 10, -4 }, { 43374, 10, -4 }, { 35482, 10, -4 }, { 55886, 10, -4 }, { 26574, 10, -4 }, { 34465, 10, -4 }, { 62423, 10, -4 }, { 51743, 10, -4 }, { 1712, 10, -4 }, { 18205, 10, -4 }, { 43256, 10, -4 }, { 71161, 10, -4 }, { 5098, 10, -4 }, { -9701, 10, -4 }, { 41562, 10, -4 }, { 69468, 10, -4 }, { -15514, 10, -4 }, { -34518, 10, -4 }, { -28624, 10, -4 }, { -36551, 10, -4 }, { -45346, 10, -4 }, { -5289, 10, -3 }, { -56759, 10, -4 }, { -24985, 10, -4 }, { -60146, 10, -4 }, { -51197, 10, -4 }, { -71559, 10, -4 }, { -23292, 10, -4 }, { -73252, 10, -4 }, { -36398, 10, -4 } }, style { annotation { wavy, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 13, 18, 18, 19, 19, 20, 21, 22, 23, 24, 25, 27, 28, 33, 33, 34, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, aid2 { 11, 16, 20, 21, 22, 23, 24, 25, 27, 28, 26, 26, 29, 29, 35, 37, 36, 38, 39, 40, 41, 42, 43, 44, 43, 44 } } } } } }, 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 { 105, 10, 1 } }, { 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 5 }, { 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 2 }, { 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 8 }, { 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 '00000371E07FB8000400000000000000000000000001620000003060 C1800000000000015400001E02140000000D6EC1982430C083D00000A803257250008200002507 00088801B866D80A60B2C197B1942108669600D8C987BAC9E08E84000040000000000800008000 000000000000000000'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 "(8S)-7-(4-chlorobenzoyl)-3-[3-(3,3-diphenylpropanoylamino) phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-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 "(8S)-7-[(4-chlorophenyl)-oxomethyl]-3-[3-[(1-oxo-3,3-diphe nylpropyl)amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide" }, { 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 "(8S)-7-(4-chlorobenzoyl)-3-[3-(3,3-diphenylpropanoy lamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-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 "(8S)-7-(4-chlorobenzoyl)-3-[3-(3,3-diphenylpropanoylamino) phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-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 "(8S)-7-(4-chlorophenyl)carbonyl-3-[3-(3,3-diphenylpropanoy lamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-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 "(8S)-7-(4-chlorobenzoyl)-3-[3-(3,3-diphenylpropanoylamino) phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-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/C35H31ClN4O4/c36-27-16-14-25(15-17-27)34(43)40-22 -35(21-31(40)33(37)42)20-30(39-44-35)26-12-7-13-28(18-26)38-32(41)19-29(23-8-3 -1-4-9-23)24-10-5-2-6-11-24/h1-18,29,31H,19-22H2,(H2,37,42)(H,38,41)/t31-,35?/ m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CQLBORDEKDMTEW-MWGAKABSSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 51, 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 "606.2033832" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C35H31ClN4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "607.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C(N(CC12CC(=NO2)C3=CC(=CC=C3)NC(=O)CC(C4=CC=CC=C4)C5=CC= CC=C5)C(=O)C6=CC=C(C=C6)Cl)C(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1[C@H](N(CC12CC(=NO2)C3=CC(=CC=C3)NC(=O)CC(C4=CC=CC=C4)C5 =CC=CC=C5)C(=O)C6=CC=C(C=C6)Cl)C(=O)N" }, { 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 { 114, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "606.2033832" } }, count { heavy-atom 44, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }