PC-Compounds ::= { { id { id cid 19010743 }, 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, 6, 7, 7, 7, 8, 9, 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, 8, 10, 31, 8, 9, 17, 15, 16, 46, 26, 18, 47, 48, 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, double, 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, 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 { { 75673, 10, -4 }, { 43211, 10, -4 }, { 75673, 10, -4 }, { 79244, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 85458, 10, -4 }, { 3732, 10, -3 }, { 49889, 10, -4 }, { 46783, 10, -4 }, { 97884, 10, -4 }, { 112171, 10, -4 }, { 91206, 10, -4 }, { 121957, 10, -4 }, { 88564, 10, -4 }, { 92136, 10, -4 }, { 52619, 10, -4 }, { 59674, 10, -4 }, { 94778, 10, -4 }, { 105493, 10, -4 }, { 98349, 10, -4 }, { 8903, 10, -3 }, { 81886, 10, -4 }, { 101921, 10, -4 }, { 49889, 10, -4 }, { 2866, 10, -3 }, { 101456, 10, -4 }, { 95708, 10, -4 }, { 84993, 10, -4 }, { 1086, 10, -2 }, { 2866, 10, -3 }, { 62781, 10, -4 }, { 59674, 10, -4 }, { 94312, 10, -4 }, { 81421, 10, -4 }, { 128635, 10, -4 }, { 125063, 10, -4 }, { 72566, 10, -4 }, { 2, 10, 0 }, { 62781, 10, -4 }, { 2, 10, 0 }, { 66353, 10, -4 }, { 79244, 10, -4 }, { 76138, 10, -4 }, { 72566, 10, -4 }, { 83532, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 10171, 10, -3 }, { 103353, 10, -4 }, { 114484, 10, -4 }, { 106908, 10, -4 }, { 8928, 10, -3 }, { 12003, 10, -3 }, { 58819, 10, -4 }, { 5988, 10, -3 }, { 65812, 10, -4 }, { 10249, 10, -3 }, { 82963, 10, -4 }, { 75819, 10, -4 }, { 103847, 10, -4 }, { 2866, 10, -3 }, { 107523, 10, -4 }, { 93782, 10, -4 }, { 80852, 10, -4 }, { 114666, 10, -4 }, { 2866, 10, -3 }, { 62575, 10, -4 }, { 56643, 10, -4 }, { 88419, 10, -4 }, { 96238, 10, -4 }, { 100206, 10, -4 }, { 82699, 10, -4 }, { 75354, 10, -4 }, { 80142, 10, -4 }, { 13325, 10, -3 }, { 132776, 10, -4 }, { 12402, 10, -3 }, { 11917, 10, -3 }, { 126989, 10, -4 }, { 130956, 10, -4 }, { 14631, 10, -4 }, { 5864, 10, -3 }, { 14631, 10, -4 }, { 64427, 10, -4 }, { 85311, 10, -4 }, { 80279, 10, -4 }, { 81739, 10, -4 } }, y { { -12811, 10, -4 }, { 2881, 10, -4 }, { 68564, 10, -4 }, { 51615, 10, -4 }, { 22876, 10, -4 }, { 35924, 10, -4 }, { -14873, 10, -4 }, { 32876, 10, -4 }, { 45429, 10, -4 }, { 19829, 10, -4 }, { -52894, 10, -4 }, { 14899, 10, -4 }, { -60337, 10, -4 }, { 12837, 10, -4 }, { -24378, 10, -4 }, { -743, 10, -3 }, { 27876, 10, -4 }, { 47491, 10, -4 }, { -43389, 10, -4 }, { 7456, 10, -4 }, { -26441, 10, -4 }, { 2075, 10, -4 }, { -31821, 10, -4 }, { -9492, 10, -4 }, { 10324, 10, -4 }, { 37876, 10, -4 }, { -35946, 10, -4 }, { 9518, 10, -4 }, { -41327, 10, -4 }, { -2049, 10, -4 }, { 17876, 10, -4 }, { 56996, 10, -4 }, { 8262, 10, -4 }, { -69842, 10, -4 }, { -58275, 10, -4 }, { 2028, 10, -3 }, { 3332, 10, -4 }, { -3306, 10, -4 }, { 32876, 10, -4 }, { -1244, 10, -4 }, { 22876, 10, -4 }, { 15705, 10, -4 }, { 4137, 10, -4 }, { 13642, 10, -4 }, { 59058, 10, -4 }, { -898, 10, -3 }, { 51625, 10, -4 }, { 46302, 10, -4 }, { -57773, 10, -4 }, { -49974, 10, -4 }, { 20652, 10, -4 }, { 18175, 10, -4 }, { -54444, 10, -4 }, { 1873, 10, -3 }, { 27876, 10, -4 }, { 41294, 10, -4 }, { 46618, 10, -4 }, { -21826, 10, -4 }, { 3354, 10, -4 }, { -30543, 10, -4 }, { -15386, 10, -4 }, { 44076, 10, -4 }, { -37224, 10, -4 }, { 15411, 10, -4 }, { -45941, 10, -4 }, { -3328, 10, -4 }, { 11676, 10, -4 }, { 63193, 10, -4 }, { 5787, 10, -3 }, { -71768, 10, -4 }, { -75735, 10, -4 }, { -67916, 10, -4 }, { -52208, 10, -4 }, { -56996, 10, -4 }, { -64342, 10, -4 }, { 16139, 10, -4 }, { 24894, 10, -4 }, { 2442, 10, -3 }, { 1405, 10, -4 }, { -2562, 10, -4 }, { 5258, 10, -4 }, { 35976, 10, -4 }, { -5858, 10, -4 }, { 19776, 10, -4 }, { 21598, 10, -4 }, { 2859, 10, -4 }, { 18257, 10, -4 }, { 69842, 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, 6, 8, 10, 15, 15, 16, 16, 19, 19, 20, 20, 21, 22, 23, 24, 26, 31, 33, 33, 38, 38, 39, 42, 43 }, aid2 { 8, 10, 31, 8, 17, 26, 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 C100000000005801F400001E00000800000D1CE19E063ECEB30C1E00A803B4F74C008288203722 2008D821BE6CD80C26F2C4B5BB867928E4C011C8E9879AD9F39E40000100000000008000020000 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-[3-[3-[bis(4-isobutylphenyl)methoxy]benzoyl]indolizin-1- 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-[3-[[3-[bis[4-(2-methylpropyl)phenyl]methoxy]phenyl]-oxo methyl]-1-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-[3-[3-[bis[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indo lizin-1-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-[3-[3-[bis[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indo lizin-1-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-[3-[3-[bis[4-(2-methylpropyl)phenyl]methoxy]phenyl]carbo nylindolizin-1-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-[3-[3-[bis(4-isobutylphenyl)methoxy]benzoyl]indolizin-1- 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)45-35-11-7-10-34(25-35)39(44)37-26-33(9-8-13-38(42) 43)36-12-5-6-22-41(36)37/h5-7,10-12,14-22,25-28,40H,8-9,13,23-24H2,1-4H3,(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 "NJQWAJAXGQVRTG-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 { 106, 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=CC(=C5N4C=CC=C5)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=CC(=C5N4C=CC=C5)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 } } }