PC-Compounds ::= { { id { id cid 53964854 }, 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, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88 }, element { o, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 29, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 39, 39, 40, 41, 42, 42, 43, 43, 44 }, aid2 { 7, 38, 25, 45, 88, 45, 6, 9, 26, 8, 17, 15, 16, 46, 18, 47, 48, 10, 31, 17, 25, 13, 19, 49, 50, 14, 20, 51, 52, 34, 35, 53, 36, 37, 54, 21, 23, 22, 24, 55, 32, 56, 57, 27, 29, 28, 30, 27, 58, 28, 59, 29, 60, 30, 61, 33, 39, 62, 63, 64, 65, 66, 41, 67, 45, 68, 69, 40, 42, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 40, 43, 41, 82, 83, 84, 44, 85, 44, 86, 87 }, order { single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, 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, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88 }, conformers { { x { { 82816, 10, -4 }, { 43211, 10, -4 }, { 75673, 10, -4 }, { 79244, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 92601, 10, -4 }, { 49889, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 119315, 10, -4 }, { 105028, 10, -4 }, { 1291, 10, -2 }, { 114813, 10, -4 }, { 9928, 10, -3 }, { 95708, 10, -4 }, { 52619, 10, -4 }, { 59674, 10, -4 }, { 112637, 10, -4 }, { 101921, 10, -4 }, { 96173, 10, -4 }, { 105493, 10, -4 }, { 109065, 10, -4 }, { 8903, 10, -3 }, { 49889, 10, -4 }, { 2866, 10, -3 }, { 102852, 10, -4 }, { 1086, 10, -2 }, { 115743, 10, -4 }, { 92136, 10, -4 }, { 2866, 10, -3 }, { 62781, 10, -4 }, { 59674, 10, -4 }, { 135779, 10, -4 }, { 132207, 10, -4 }, { 11792, 10, -3 }, { 121491, 10, -4 }, { 76138, 10, -4 }, { 2, 10, 0 }, { 66353, 10, -4 }, { 2, 10, 0 }, { 62781, 10, -4 }, { 79244, 10, -4 }, { 72566, 10, -4 }, { 72566, 10, -4 }, { 88461, 10, -4 }, { 43751, 10, -4 }, { 49684, 10, -4 }, { 114052, 10, -4 }, { 121628, 10, -4 }, { 104822, 10, -4 }, { 9889, 10, -3 }, { 127174, 10, -4 }, { 110672, 10, -4 }, { 58819, 10, -4 }, { 65812, 10, -4 }, { 5988, 10, -3 }, { 90106, 10, -4 }, { 109634, 10, -4 }, { 110991, 10, -4 }, { 82963, 10, -4 }, { 2866, 10, -3 }, { 100926, 10, -4 }, { 114666, 10, -4 }, { 12181, 10, -3 }, { 87996, 10, -4 }, { 2866, 10, -3 }, { 56643, 10, -4 }, { 62575, 10, -4 }, { 131164, 10, -4 }, { 139919, 10, -4 }, { 140393, 10, -4 }, { 1381, 10, -2 }, { 134133, 10, -4 }, { 126314, 10, -4 }, { 123813, 10, -4 }, { 119846, 10, -4 }, { 112026, 10, -4 }, { 116877, 10, -4 }, { 125632, 10, -4 }, { 126106, 10, -4 }, { 14631, 10, -4 }, { 64427, 10, -4 }, { 14631, 10, -4 }, { 5864, 10, -3 }, { 85311, 10, -4 }, { 74492, 10, -4 }, { 71532, 10, -4 } }, y { { 221, 10, -4 }, { 18426, 10, -4 }, { -47257, 10, -4 }, { -30309, 10, -4 }, { -1157, 10, -3 }, { -14617, 10, -4 }, { 2283, 10, -4 }, { -24122, 10, -4 }, { -157, 10, -3 }, { 1478, 10, -4 }, { -27489, 10, -4 }, { 40304, 10, -4 }, { -25426, 10, -4 }, { 42366, 10, -4 }, { -516, 10, -3 }, { 11789, 10, -4 }, { -657, 10, -3 }, { -26184, 10, -4 }, { -20046, 10, -4 }, { 30799, 10, -4 }, { -14665, 10, -4 }, { 13851, 10, -4 }, { -3097, 10, -4 }, { 19232, 10, -4 }, { 10983, 10, -4 }, { -1657, 10, -3 }, { -22108, 10, -4 }, { 23356, 10, -4 }, { -1054, 10, -3 }, { 28737, 10, -4 }, { 343, 10, -3 }, { -3569, 10, -3 }, { 13045, 10, -4 }, { -3287, 10, -3 }, { -15921, 10, -4 }, { 51872, 10, -4 }, { 34923, 10, -4 }, { 7664, 10, -4 }, { -1157, 10, -3 }, { 5602, 10, -4 }, { -157, 10, -3 }, { 2255, 10, -3 }, { 17169, 10, -4 }, { 24612, 10, -4 }, { -37752, 10, -4 }, { 6898, 10, -4 }, { -24996, 10, -4 }, { -30319, 10, -4 }, { -30765, 10, -4 }, { -33241, 10, -4 }, { 46501, 10, -4 }, { 41178, 10, -4 }, { -3132, 10, -3 }, { 46981, 10, -4 }, { -657, 10, -3 }, { -25311, 10, -4 }, { -19988, 10, -4 }, { -15943, 10, -4 }, { 9236, 10, -4 }, { 2796, 10, -4 }, { 17953, 10, -4 }, { -2277, 10, -3 }, { -28001, 10, -4 }, { 24635, 10, -4 }, { -9262, 10, -4 }, { 33352, 10, -4 }, { 963, 10, -3 }, { -36563, 10, -4 }, { -41886, 10, -4 }, { -3701, 10, -3 }, { -37484, 10, -4 }, { -28729, 10, -4 }, { -17847, 10, -4 }, { -10028, 10, -4 }, { -13995, 10, -4 }, { 49946, 10, -4 }, { 57765, 10, -4 }, { 53798, 10, -4 }, { 30783, 10, -4 }, { 30309, 10, -4 }, { 39064, 10, -4 }, { -1467, 10, -3 }, { -291, 10, -4 }, { 153, 10, -3 }, { 27165, 10, -4 }, { 18448, 10, -4 }, { 30506, 10, -4 }, { -51872, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, 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 { 5, 5, 5, 6, 9, 9, 10, 15, 15, 16, 16, 19, 19, 20, 20, 21, 22, 23, 24, 26, 31, 33, 33, 38, 38, 39, 42, 43 }, aid2 { 6, 9, 26, 17, 10, 31, 17, 21, 23, 22, 24, 27, 29, 28, 30, 27, 28, 29, 30, 39, 41, 40, 42, 40, 43, 41, 44, 44 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 887, 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 "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 14 }, { 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 "2021.10.14" }, value binary '00000371F07E38000000000000000000000000000001600000003C60 C100000000005801F400001E00000800000D1CE19E063ECEB30C1E00A803B4F74C008288203522 2008D8213E6CD80C26FAC4B59B8679A8E4C011C8E9C79ED9F39E40000100000000008000020000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[1-[3-[bis(4-isobutylphenyl)methoxy]benzoyl]indolizin-3- yl]butanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[1-[[3-[bis[4-(2-methylpropyl)phenyl]methoxy]phenyl]-oxo methyl]-3-indolizinyl]butanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indo lizin-3-yl]butanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indo lizin-3-yl]butanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methoxy]phenyl]carbo nylindolizin-3-yl]butanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[1-[3-[bis(4-isobutylphenyl)methoxy]benzoyl]indolizin-3- yl]butyric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C40H43NO4/c1-27(2)23-29-14-18-31(19-15-29)40(32-2 0-16-30(17-21-32)24-28(3)4)45-35-11-7-9-33(25-35)39(44)36-26-34(10-8-13-38(42) 43)41-22-6-5-12-37(36)41/h5-7,9,11-12,14-22,25-28,40H,8,10,13,23-24H2,1-4H3,(H ,42,43)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JNMOLYXLPVFVMF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 103, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "601.31920885" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C40H43NO4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "601.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)CC1=CC=C(C=C1)C(C2=CC=C(C=C2)CC(C)C)OC3=CC=CC(=C3)C(= O)C4=C5C=CC=CN5C(=C4)CCCC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)CC1=CC=C(C=C1)C(C2=CC=C(C=C2)CC(C)C)OC3=CC=CC(=C3)C(= O)C4=C5C=CC=CN5C(=C4)CCCC(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 68, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "601.31920885" } }, count { heavy-atom 45, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }