PC-Compounds ::= { { id { id cid 54664532 }, 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 }, element { o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 14, 50, 15, 18, 27, 30, 9, 11, 37, 12, 13, 18, 15, 16, 42, 9, 10, 12, 31, 13, 32, 11, 14, 33, 15, 34, 35, 36, 17, 38, 39, 19, 20, 40, 23, 41, 22, 21, 43, 44, 21, 45, 46, 47, 48, 23, 24, 49, 25, 26, 27, 51, 28, 52, 29, 29, 53, 54, 55, 56, 57 }, order { single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 12, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 8, bottom 13, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 14, bottom 11, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 5, top 15, bottom 10, below 34, parity counterclockwise, 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 }, conformers { { x { { 92899, 10, -4 }, { 80017, 10, -4 }, { 5652, 10, -3 }, { 36043, 10, -4 }, { 68266, 10, -4 }, { 60169, 10, -4 }, { 9403, 10, -3 }, { 7326, 10, -3 }, { 65169, 10, -4 }, { 81287, 10, -4 }, { 78207, 10, -4 }, { 70169, 10, -4 }, { 57079, 10, -4 }, { 90803, 10, -4 }, { 84084, 10, -4 }, { 99908, 10, -4 }, { 46925, 10, -4 }, { 5332, 10, -3 }, { 98343, 10, -4 }, { 109784, 10, -4 }, { 10822, 10, -3 }, { 43115, 10, -4 }, { 39896, 10, -4 }, { 36452, 10, -4 }, { 39579, 10, -4 }, { 26663, 10, -4 }, { 32916, 10, -4 }, { 2, 10, 0 }, { 23127, 10, -4 }, { 2938, 10, -3 }, { 80143, 10, -4 }, { 58299, 10, -4 }, { 85665, 10, -4 }, { 75394, 10, -4 }, { 76234, 10, -4 }, { 69521, 10, -4 }, { 6463, 10, -3 }, { 91655, 10, -4 }, { 96998, 10, -4 }, { 93879, 10, -4 }, { 45078, 10, -4 }, { 96551, 10, -4 }, { 9222, 10, -3 }, { 97373, 10, -4 }, { 115908, 10, -4 }, { 110754, 10, -4 }, { 10725, 10, -3 }, { 114344, 10, -4 }, { 33836, 10, -4 }, { 98798, 10, -4 }, { 45648, 10, -4 }, { 24724, 10, -4 }, { 13931, 10, -4 }, { 18996, 10, -4 }, { 34004, 10, -4 }, { 2525, 10, -3 }, { 24757, 10, -4 } }, y { { -386, 10, -4 }, { -39915, 10, -4 }, { 19458, 10, -4 }, { 41809, 10, -4 }, { -22698, 10, -4 }, { 2137, 10, -4 }, { -29734, 10, -4 }, { -7374, 10, -4 }, { -13252, 10, -4 }, { -13238, 10, -4 }, { -22689, 10, -4 }, { 2137, 10, -4 }, { -7374, 10, -4 }, { -10164, 10, -4 }, { -3078, 10, -3 }, { -37824, 10, -4 }, { -9696, 10, -4 }, { 9984, 10, -4 }, { -47701, 10, -4 }, { -39389, 10, -4 }, { -49266, 10, -4 }, { 7897, 10, -4 }, { -201, 10, -3 }, { 15354, 10, -4 }, { 24853, 10, -4 }, { 13313, 10, -4 }, { 3231, 10, -3 }, { 2077, 10, -3 }, { 30268, 10, -4 }, { 49266, 10, -4 }, { -2387, 10, -4 }, { -18257, 10, -4 }, { -17628, 10, -4 }, { -28215, 10, -4 }, { 3426, 10, -4 }, { 8303, 10, -4 }, { -2772, 10, -3 }, { -16305, 10, -4 }, { -10391, 10, -4 }, { -39272, 10, -4 }, { -15615, 10, -4 }, { -2407, 10, -3 }, { -46731, 10, -4 }, { -53825, 10, -4 }, { -40359, 10, -4 }, { -33265, 10, -4 }, { -55389, 10, -4 }, { -50236, 10, -4 }, { -3322, 10, -4 }, { 1519, 10, -4 }, { 26118, 10, -4 }, { 7424, 10, -4 }, { 19504, 10, -4 }, { 34892, 10, -4 }, { 53396, 10, -4 }, { 53889, 10, -4 }, { 45135, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-up, wedge-up, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 9, 10, 11, 13, 17, 18, 22, 24, 24, 25, 26, 27, 28 }, aid2 { 13, 18, 31, 32, 14, 15, 17, 23, 22, 23, 25, 26, 27, 28, 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 { 774, 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 3 }, { 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 '00000371E07B3800000000000000000000000000600162C000003040 00000000160040010000001E00100800000D2CE19806320683C006008802255250008208002022 000888818E08C80C763284F53B94702026D61188A987BADDB2DE80000100000000000000020000 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 "(2R,3R,3aS,9bS)-N-cyclobutyl-3-(hydroxymethyl)-7-(3-methox yphenyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-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 "(2R,3R,3aS,9bS)-N-cyclobutyl-3-(hydroxymethyl)-7-(3-methox yphenyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-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 "(2R,3R,3aS,9bS)- N-cyclobutyl-3-(hydroxymethyl)-7-(3-methoxyphenyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-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 "(2R,3R,3aS,9bS)-N-cyclobutyl-3-(hydroxymethyl)-7-(3-methox yphenyl)-6-oxo-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-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 "(2R,3R,3aS,9bS)-N-cyclobutyl-3-(hydroxymethyl)-7-(3-methox yphenyl)-6-oxidanylidene-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizine-2-car boxamide" }, { 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 "(2R,3R,3aS,9bS)-N-cyclobutyl-6-keto-7-(3-methoxyphenyl)-3- methylol-1,2,3,3a,4,9b-hexahydropyrrol[2,3-a]indolizine-2-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/C23H27N3O4/c1-30-15-7-2-4-13(10-15)16-8-9-19-20-1 7(11-26(19)23(16)29)18(12-27)21(25-20)22(28)24-14-5-3-6-14/h2,4,7-10,14,17-18, 20-21,25,27H,3,5-6,11-12H2,1H3,(H,24,28)/t17-,18-,20+,21-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XNNIILWKRXYUNT-RMVXJAJNSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 11, 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 "409.20015635" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H27N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "409.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC(=C1)C2=CC=C3C4C(CN3C2=O)C(C(N4)C(=O)NC5CCC5)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC(=C1)C2=CC=C3[C@@H]4[C@H](CN3C2=O)[C@H]([C@@H](N 4)C(=O)NC5CCC5)CO" }, { 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 { 909, 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 "409.20015635" } }, count { heavy-atom 30, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }