PC-Compounds ::= { { id { id cid 16745487 }, 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 { 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, 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, 1, 2, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 28, 28, 29, 29, 29, 30, 30 }, aid2 { 6, 12, 13, 19, 27, 13, 14, 15, 20, 19, 45, 46, 24, 27, 51, 10, 11, 13, 17, 11, 31, 32, 33, 34, 14, 16, 18, 35, 36, 16, 19, 37, 38, 39, 40, 41, 42, 20, 43, 44, 21, 22, 23, 24, 47, 25, 48, 26, 26, 49, 50, 28, 29, 30, 52, 53, 54, 55, 56 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 14, bottom 16, below 18, parity any, type tetrahedral }, tetrahedral { center 15, above 5, top 16, bottom 19, below 37, 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 { { 40823, 10, -4 }, { 42103, 10, -4 }, { 55724, 10, -4 }, { 73357, 10, -4 }, { 43913, 10, -4 }, { 43913, 10, -4 }, { 69736, 10, -4 }, { 57534, 10, -4 }, { 2809, 10, -3 }, { 2, 10, 0 }, { 29136, 10, -4 }, { 48913, 10, -4 }, { 38035, 10, -4 }, { 40823, 10, -4 }, { 53913, 10, -4 }, { 57003, 10, -4 }, { 22212, 10, -4 }, { 57003, 10, -4 }, { 59791, 10, -4 }, { 53913, 10, -4 }, { 59791, 10, -4 }, { 55724, 10, -4 }, { 69736, 10, -4 }, { 61602, 10, -4 }, { 75614, 10, -4 }, { 71547, 10, -4 }, { 63412, 10, -4 }, { 59345, 10, -4 }, { 65223, 10, -4 }, { 49399, 10, -4 }, { 1554, 10, -3 }, { 16533, 10, -4 }, { 27636, 10, -4 }, { 3532, 10, -3 }, { 35159, 10, -4 }, { 37723, 10, -4 }, { 51098, 10, -4 }, { 60103, 10, -4 }, { 62667, 10, -4 }, { 27228, 10, -4 }, { 18568, 10, -4 }, { 17196, 10, -4 }, { 62667, 10, -4 }, { 60103, 10, -4 }, { 73381, 10, -4 }, { 72258, 10, -4 }, { 49558, 10, -4 }, { 72258, 10, -4 }, { 8178, 10, -3 }, { 75191, 10, -4 }, { 51368, 10, -4 }, { 60207, 10, -4 }, { 68867, 10, -4 }, { 70238, 10, -4 }, { 45755, 10, -4 }, { 46878, 10, -4 } }, y { { 15393, 10, -4 }, { 53885, 10, -4 }, { 53885, 10, -4 }, { -35614, 10, -4 }, { 36659, 10, -4 }, { 5882, 10, -4 }, { 43704, 10, -4 }, { -28569, 10, -4 }, { 43704, 10, -4 }, { 37826, 10, -4 }, { 33759, 10, -4 }, { 21271, 10, -4 }, { 44749, 10, -4 }, { 27149, 10, -4 }, { 36659, 10, -4 }, { 27149, 10, -4 }, { 51794, 10, -4 }, { 15393, 10, -4 }, { 44749, 10, -4 }, { 5882, 10, -4 }, { -2208, 10, -4 }, { -11343, 10, -4 }, { -1163, 10, -4 }, { -19434, 10, -4 }, { -9253, 10, -4 }, { -18388, 10, -4 }, { -36659, 10, -4 }, { -45795, 10, -4 }, { -53885, 10, -4 }, { -4684, 10, -3 }, { 42133, 10, -4 }, { 32686, 10, -4 }, { 27743, 10, -4 }, { 33326, 10, -4 }, { 2967, 10, -3 }, { 21779, 10, -4 }, { 42183, 10, -4 }, { 21779, 10, -4 }, { 2967, 10, -3 }, { 55438, 10, -4 }, { 5681, 10, -3 }, { 4815, 10, -3 }, { 12871, 10, -4 }, { 20762, 10, -4 }, { 4872, 10, -3 }, { 3804, 10, -3 }, { -11991, 10, -4 }, { 4501, 10, -4 }, { -8605, 10, -4 }, { -23404, 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 }, aid1 { 12, 15, 21, 21, 22, 23, 24, 25 }, aid2 { 16, 19, 22, 23, 24, 25, 26, 26 } } } } } }, 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 { 818, 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 '00000371E07BB8000000000000000000000018000001620000003000 00000000000000010000001E00140000000E6CC1980432C083D00000A803257250008200002102 00088801B864D80A60B2C091B1942008669600D8C887BAC9E08E00000040000000000000008000 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-(1-methylcyclopropanecarbonyl)-3-[3-(2-methylprop-2 -enoylamino)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-[(1-methylcyclopropyl)-oxomethyl]-3-[3-[(2-methyl-1 -oxoprop-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-(1-methylcyclopropanecarbonyl)-3-[3-(2-methy lprop-2-enoylamino)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-(1-methylcyclopropanecarbonyl)-3-[3-(2-methylprop-2 -enoylamino)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-(1-methylcyclopropyl)carbonyl-3-[3-(2-methylprop-2- enoylamino)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)-3-(3-methacrylamidophenyl)-7-(1-methylcyclopropanecar bonyl)-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/C22H26N4O4/c1-13(2)19(28)24-15-6-4-5-14(9-15)16-1 0-22(30-25-16)11-17(18(23)27)26(12-22)20(29)21(3)7-8-21/h4-6,9,17H,1,7-8,10-12 H2,2-3H3,(H2,23,27)(H,24,28)/t17-,22?/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BHFOUJPUZNXZMH-LBOXEOMUSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 12, 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 "410.19540532" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H26N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "410.5" }, { 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(CC4)C) 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 4)C)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 "410.19540532" } }, count { heavy-atom 30, 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 } } }