PC-Compounds ::= { { id { id cid 70287334 }, 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, 89, 90, 91, 92 }, element { o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 16, 17, 17, 17, 18, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 42, 44, 44, 45, 46, 47 }, aid2 { 24, 34, 27, 40, 14, 43, 92, 43, 8, 10, 15, 8, 9, 11, 13, 12, 48, 49, 11, 14, 50, 17, 51, 52, 22, 53, 19, 23, 54, 20, 28, 29, 55, 43, 57, 58, 21, 31, 32, 56, 24, 33, 25, 59, 60, 26, 61, 62, 23, 63, 64, 27, 36, 37, 38, 39, 44, 65, 66, 67, 68, 69, 70, 34, 41, 42, 71, 72, 73, 74, 75, 76, 47, 77, 78, 79, 40, 45, 46, 41, 80, 42, 81, 45, 82, 46, 83, 84, 85, 86, 87, 47, 88, 89, 90, 91 }, order { single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, 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, 89, 90, 91, 92 }, conformers { { x { { 56103, 10, -4 }, { 75673, 10, -4 }, { 43211, 10, -4 }, { 75673, 10, -4 }, { 79244, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 49889, 10, -4 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 59674, 10, -4 }, { 2866, 10, -3 }, { 49889, 10, -4 }, { 2866, 10, -3 }, { 35602, 10, -4 }, { 62781, 10, -4 }, { 107669, 10, -4 }, { 59674, 10, -4 }, { 32496, 10, -4 }, { 97884, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 62781, 10, -4 }, { 39174, 10, -4 }, { 94778, 10, -4 }, { 72566, 10, -4 }, { 28924, 10, -4 }, { 45387, 10, -4 }, { 52531, 10, -4 }, { 110776, 10, -4 }, { 114348, 10, -4 }, { 66353, 10, -4 }, { 59209, 10, -4 }, { 88564, 10, -4 }, { 36067, 10, -4 }, { 48959, 10, -4 }, { 84993, 10, -4 }, { 101456, 10, -4 }, { 85458, 10, -4 }, { 42746, 10, -4 }, { 55637, 10, -4 }, { 72566, 10, -4 }, { 79244, 10, -4 }, { 81886, 10, -4 }, { 98349, 10, -4 }, { 76138, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 58819, 10, -4 }, { 5988, 10, -3 }, { 65812, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 29535, 10, -4 }, { 105743, 10, -4 }, { 62575, 10, -4 }, { 56643, 10, -4 }, { 2867, 10, -3 }, { 27026, 10, -4 }, { 91746, 10, -4 }, { 97679, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 24309, 10, -4 }, { 24783, 10, -4 }, { 33538, 10, -4 }, { 44109, 10, -4 }, { 51454, 10, -4 }, { 46666, 10, -4 }, { 104883, 10, -4 }, { 112702, 10, -4 }, { 116669, 10, -4 }, { 118962, 10, -4 }, { 118488, 10, -4 }, { 109733, 10, -4 }, { 64427, 10, -4 }, { 63035, 10, -4 }, { 64678, 10, -4 }, { 3, 10, 0 }, { 50885, 10, -4 }, { 80852, 10, -4 }, { 107523, 10, -4 }, { 91596, 10, -4 }, { 85663, 10, -4 }, { 4082, 10, -3 }, { 61704, 10, -4 }, { 85311, 10, -4 }, { 75819, 10, -4 }, { 10249, 10, -3 }, { 80279, 10, -4 }, { 81739, 10, -4 } }, y { { -11152, 10, -4 }, { -15276, 10, -4 }, { 416, 10, -4 }, { 66099, 10, -4 }, { 4915, 10, -3 }, { 20411, 10, -4 }, { 33459, 10, -4 }, { 30411, 10, -4 }, { 42964, 10, -4 }, { 17364, 10, -4 }, { 25411, 10, -4 }, { 45026, 10, -4 }, { 35411, 10, -4 }, { 7859, 10, -4 }, { 15411, 10, -4 }, { -59934, 10, -4 }, { 54531, 10, -4 }, { -57421, 10, -4 }, { 5797, 10, -4 }, { -50429, 10, -4 }, { -55359, 10, -4 }, { 30411, 10, -4 }, { 20411, 10, -4 }, { -3709, 10, -4 }, { -42986, 10, -4 }, { -45854, 10, -4 }, { -5771, 10, -4 }, { -67377, 10, -4 }, { -61996, 10, -4 }, { -281, 10, -2 }, { -66926, 10, -4 }, { -49978, 10, -4 }, { 1324, 10, -3 }, { -20657, 10, -4 }, { -26843, 10, -4 }, { -33481, 10, -4 }, { -45048, 10, -4 }, { -43792, 10, -4 }, { -38411, 10, -4 }, { -17338, 10, -4 }, { -26038, 10, -4 }, { -37605, 10, -4 }, { 56593, 10, -4 }, { 1672, 10, -4 }, { -34286, 10, -4 }, { -28906, 10, -4 }, { 11177, 10, -4 }, { 4916, 10, -3 }, { 43837, 10, -4 }, { 25411, 10, -4 }, { 38829, 10, -4 }, { 44152, 10, -4 }, { 41611, 10, -4 }, { 9211, 10, -4 }, { -58656, 10, -4 }, { -51528, 10, -4 }, { 60728, 10, -4 }, { 55405, 10, -4 }, { -4555, 10, -3 }, { -53349, 10, -4 }, { -56232, 10, -4 }, { -61556, 10, -4 }, { 33511, 10, -4 }, { 17311, 10, -4 }, { -63236, 10, -4 }, { -71992, 10, -4 }, { -71518, 10, -4 }, { -68063, 10, -4 }, { -63275, 10, -4 }, { -5593, 10, -3 }, { -68852, 10, -4 }, { -7282, 10, -3 }, { -65, 10, -1 }, { -54119, 10, -4 }, { -45364, 10, -4 }, { -45838, 10, -4 }, { 19133, 10, -4 }, { -25536, 10, -4 }, { -17737, 10, -4 }, { -32202, 10, -4 }, { -50941, 10, -4 }, { -48406, 10, -4 }, { -39689, 10, -4 }, { -16465, 10, -4 }, { -11142, 10, -4 }, { -20144, 10, -4 }, { -38884, 10, -4 }, { 394, 10, -4 }, { -33008, 10, -4 }, { -24291, 10, -4 }, { 15792, 10, -4 }, { 67377, 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 { 6, 6, 6, 7, 7, 8, 10, 13, 15, 19, 19, 22, 24, 25, 25, 26, 26, 27, 30, 30, 33, 35, 35, 36, 37, 38, 39, 44 }, aid2 { 8, 10, 15, 8, 11, 13, 11, 22, 23, 24, 33, 23, 27, 36, 37, 38, 39, 44, 41, 42, 47, 45, 46, 41, 42, 45, 46, 47 } } } } } }, 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 { 952, 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 1 }, { 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 16 }, { 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 '00000371F07E38000000000000000000000000000001600000003C60 C100000000005801F400001E00000800000D0CE19E063ECEB30C1E00A803B4F74C008288203722 2008D821BEECD80D26F6C4B5BB86796AE4E011CAE987BAD9F39E40000100000840008000020000 108000000000000000'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 "4-[3-[2,3-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 "2021.05.07" }, value sval "4-[3-[[2,3-bis[[4-(2-methylpropyl)phenyl]methoxy]phenyl]-o xomethyl]-1-indolizinyl]butanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[3-[2,3-bis[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]in dolizin-1-yl]butanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[3-[2,3-bis[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]in dolizin-1-yl]butanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[3-[2,3-bis[[4-(2-methylpropyl)phenyl]methoxy]phenyl]car bonylindolizin-1-yl]butanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[3-[2,3-bis[(4-isobutylbenzyl)oxy]benzoyl]indolizin-1-yl ]butyric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C41H45NO5/c1-28(2)23-30-14-18-32(19-15-30)26-46-3 8-12-8-10-35(41(38)47-27-33-20-16-31(17-21-33)24-29(3)4)40(45)37-25-34(9-7-13- 39(43)44)36-11-5-6-22-42(36)37/h5-6,8,10-12,14-22,25,28-29H,7,9,13,23-24,26-27 H2,1-4H3,(H,43,44)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QISQMLAIWDGHDE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 104, 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 "631.32977354" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C41H45NO5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "631.8" }, { 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)CC1=CC=C(C=C1)COC2=CC=CC(=C2OCC3=CC=C(C=C3)CC(C)C)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 "2021.05.07" }, value sval "CC(C)CC1=CC=C(C=C1)COC2=CC=CC(=C2OCC3=CC=C(C=C3)CC(C)C)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 "2021.05.07" }, value fval { 772, 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 "631.32977354" } }, count { heavy-atom 47, 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 } } }