PC-Compounds ::= { { id { id cid 16745473 }, 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 { 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, 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, 31, 31, 32, 32, 32, 33, 33 }, aid2 { 29, 7, 10, 16, 17, 30, 12, 13, 17, 15, 16, 41, 42, 24, 30, 51, 11, 12, 14, 13, 34, 35, 36, 37, 16, 38, 15, 39, 40, 18, 19, 20, 21, 22, 23, 24, 43, 25, 44, 27, 45, 28, 46, 26, 26, 47, 48, 29, 49, 29, 50, 31, 32, 33, 52, 53, 54, 55, 56 }, 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, double, 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 38, 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 }, 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 }, { 85158, 10, -4 }, { 8109, 10, -3 }, { 86968, 10, -4 }, { 71145, 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 }, { 81952, 10, -4 }, { 90612, 10, -4 }, { 91984, 10, -4 }, { 67501, 10, -4 }, { 68623, 10, -4 } }, y { { 40568, 10, -4 }, { 15393, 10, -4 }, { 53885, 10, -4 }, { 53885, 10, -4 }, { -35614, 10, -4 }, { 36659, 10, -4 }, { 5882, 10, -4 }, { 43704, 10, -4 }, { -28569, 10, -4 }, { 21271, 10, -4 }, { 27149, 10, -4 }, { 27149, 10, -4 }, { 36659, 10, -4 }, { 15393, 10, -4 }, { 5882, 10, -4 }, { 44749, 10, -4 }, { 44749, 10, -4 }, { -2208, 10, -4 }, { 43704, 10, -4 }, { -11343, 10, -4 }, { -1163, 10, -4 }, { 34569, 10, -4 }, { 51794, 10, -4 }, { -19434, 10, -4 }, { -9253, 10, -4 }, { -18388, 10, -4 }, { 33523, 10, -4 }, { 50749, 10, -4 }, { 41613, 10, -4 }, { -36659, 10, -4 }, { -45795, 10, -4 }, { -53885, 10, -4 }, { -4684, 10, -3 }, { 21779, 10, -4 }, { 2967, 10, -3 }, { 2967, 10, -3 }, { 21779, 10, -4 }, { 42183, 10, -4 }, { 12871, 10, -4 }, { 20762, 10, -4 }, { 4872, 10, -3 }, { 3804, 10, -3 }, { -11991, 10, -4 }, { 4501, 10, -4 }, { 29553, 10, -4 }, { 57458, 10, -4 }, { -8605, 10, -4 }, { -23404, 10, -4 }, { 27859, 10, -4 }, { 55765, 10, -4 }, { -29217, 10, -4 }, { -57529, 10, -4 }, { -58901, 10, -4 }, { -5024, 10, -3 }, { -41824, 10, -4 }, { -52504, 10, -4 } }, style { annotation { wavy, wedge-down, 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 }, aid2 { 11, 16, 20, 21, 22, 23, 24, 25, 27, 28, 26, 26, 29, 29 } } } } } }, 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 { 853, 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 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 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 '00000371E07BB8000400000000000000000000000001620000003060 00000000000000014000001E02140000000C6EC1982432C083D00000A803257250008200002507 00088801B866D80A60B2C197B1942108669600D8C987BAC9E08E04000040000000000800008000 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-(2-methylprop-2-enoylamino)p henyl]-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-[(2-methyl-1-oxop rop-2-enyl)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-(2-methylprop-2-enoyl amino)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-(2-methylprop-2-enoylamino)p henyl]-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-(2-methylprop-2-enoyl amino)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-methacrylamidophenyl)-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/C24H23ClN4O4/c1-14(2)22(31)27-18-5-3-4-16(10-18)1 9-11-24(33-28-19)12-20(21(26)30)29(13-24)23(32)15-6-8-17(25)9-7-15/h3-10,20H,1 ,11-13H2,2H3,(H2,26,30)(H,27,31)/t20-,24?/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FXSYTBRKDHBDOL-QHELBMECSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 27, 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 "466.1407829" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H23ClN4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "466.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=C)C(=O)NC1=CC=CC(=C1)C2=NOC3(C2)CC(N(C3)C(=O)C4=CC=C(C =C4)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 "CC(=C)C(=O)NC1=CC=CC(=C1)C2=NOC3(C2)C[C@H](N(C3)C(=O)C4=CC =C(C=C4)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 "466.1407829" } }, count { heavy-atom 33, 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 } } }