PC-Compounds ::= { { id { id cid 67762007 }, 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 }, 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, 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, 9, 9, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 37, 38, 39, 39, 39 }, aid2 { 29, 33, 22, 36, 39, 36, 6, 8, 19, 7, 10, 11, 40, 41, 9, 20, 10, 22, 42, 21, 43, 44, 13, 27, 28, 45, 16, 46, 47, 15, 17, 48, 49, 18, 50, 51, 23, 24, 25, 26, 29, 52, 53, 30, 54, 31, 55, 36, 56, 57, 32, 25, 58, 26, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 31, 70, 71, 34, 35, 37, 38, 37, 72, 38, 73, 74, 75, 76, 77, 78 }, order { single, single, double, single, single, double, single, single, single, single, 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, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 8903, 10, -3 }, { 43211, 10, -4 }, { 75673, 10, -4 }, { 79244, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 49889, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 59674, 10, -4 }, { 137024, 10, -4 }, { 127239, 10, -4 }, { 114813, 10, -4 }, { 105028, 10, -4 }, { 124133, 10, -4 }, { 11792, 10, -3 }, { 101921, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 62781, 10, -4 }, { 49889, 10, -4 }, { 130811, 10, -4 }, { 114348, 10, -4 }, { 127705, 10, -4 }, { 111241, 10, -4 }, { 140131, 10, -4 }, { 143703, 10, -4 }, { 92136, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 59674, 10, -4 }, { 79244, 10, -4 }, { 62781, 10, -4 }, { 66353, 10, -4 }, { 72566, 10, -4 }, { 72566, 10, -4 }, { 76138, 10, -4 }, { 85458, 10, -4 }, { 43751, 10, -4 }, { 49684, 10, -4 }, { 58819, 10, -4 }, { 65812, 10, -4 }, { 5988, 10, -3 }, { 135098, 10, -4 }, { 127034, 10, -4 }, { 121101, 10, -4 }, { 115019, 10, -4 }, { 120951, 10, -4 }, { 104822, 10, -4 }, { 9889, 10, -3 }, { 102127, 10, -4 }, { 108059, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 56643, 10, -4 }, { 62575, 10, -4 }, { 136878, 10, -4 }, { 110207, 10, -4 }, { 131845, 10, -4 }, { 105174, 10, -4 }, { 146024, 10, -4 }, { 142057, 10, -4 }, { 134238, 10, -4 }, { 139088, 10, -4 }, { 147844, 10, -4 }, { 148318, 10, -4 }, { 9193, 10, -3 }, { 85998, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 5864, 10, -3 }, { 64427, 10, -4 }, { 74492, 10, -4 }, { 80279, 10, -4 }, { 84179, 10, -4 }, { 91524, 10, -4 }, { 86736, 10, -4 } }, y { { -2086, 10, -4 }, { -2892, 10, -4 }, { -68575, 10, -4 }, { -51626, 10, -4 }, { -32887, 10, -4 }, { -35935, 10, -4 }, { -4544, 10, -3 }, { -22887, 10, -4 }, { -1984, 10, -3 }, { -27887, 10, -4 }, { -47502, 10, -4 }, { 61132, 10, -4 }, { 5907, 10, -3 }, { 21049, 10, -4 }, { 18986, 10, -4 }, { 49564, 10, -4 }, { 30554, 10, -4 }, { 9481, 10, -4 }, { -37887, 10, -4 }, { -17887, 10, -4 }, { -57007, 10, -4 }, { -10335, 10, -4 }, { 42121, 10, -4 }, { 47502, 10, -4 }, { 32616, 10, -4 }, { 37997, 10, -4 }, { 70637, 10, -4 }, { 53689, 10, -4 }, { 7419, 10, -4 }, { -32887, 10, -4 }, { -22887, 10, -4 }, { -8273, 10, -4 }, { -4148, 10, -4 }, { 1233, 10, -4 }, { -15716, 10, -4 }, { -5907, 10, -3 }, { 3295, 10, -4 }, { -13654, 10, -4 }, { -70637, 10, -4 }, { -46313, 10, -4 }, { -51636, 10, -4 }, { -27887, 10, -4 }, { -46629, 10, -4 }, { -41306, 10, -4 }, { 55238, 10, -4 }, { 65266, 10, -4 }, { 59943, 10, -4 }, { 14852, 10, -4 }, { 20175, 10, -4 }, { 25183, 10, -4 }, { 1986, 10, -3 }, { 3285, 10, -4 }, { 8608, 10, -4 }, { -44087, 10, -4 }, { -11687, 10, -4 }, { -57881, 10, -4 }, { -63204, 10, -4 }, { 434, 10, -2 }, { 52117, 10, -4 }, { 28001, 10, -4 }, { 36718, 10, -4 }, { 68711, 10, -4 }, { 7653, 10, -3 }, { 72563, 10, -4 }, { 49548, 10, -4 }, { 49074, 10, -4 }, { 57829, 10, -4 }, { 13616, 10, -4 }, { 8293, 10, -4 }, { -35987, 10, -4 }, { -19787, 10, -4 }, { 5847, 10, -4 }, { -21609, 10, -4 }, { 9188, 10, -4 }, { -18268, 10, -4 }, { -76704, 10, -4 }, { -71915, 10, -4 }, { -6457, 10, -3 } }, style { annotation { 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, 8, 8, 9, 16, 16, 17, 17, 19, 20, 23, 24, 30, 32, 32, 33, 33, 34, 35 }, aid2 { 6, 8, 19, 10, 9, 20, 10, 23, 24, 25, 26, 30, 31, 25, 26, 31, 34, 35, 37, 38, 37, 38 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 738, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { 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 15 }, { 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 8000000000005801F400001E00000000000D0CE19E063ECEB30C1C00A803B4F74C008288203522 2008D8213E6CD80C26FAC4B59B8639A8E4C011C8E9C79CDDF3DE6000000000000000C000000000 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 "methyl 4-[1-[4-[4-(4-isobutylphenyl)butoxy]benzoyl]indolizin-3-yl]butanoate" }, { 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-[1-[[4-[4-[4-(2-methylpropyl)phenyl]butoxy]phenyl]-oxome thyl]-3-indolizinyl]butanoic acid methyl ester" }, { 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 "methyl 4-[1-[4-[4-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoate" }, { 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 "methyl 4-[1-[4-[4-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]indolizin-3-yl]butanoate" }, { 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 "methyl 4-[1-[4-[4-[4-(2-methylpropyl)phenyl]butoxy]phenyl]carbonylindolizin-3-yl]but anoate" }, { 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-[1-[4-[4-(4-isobutylphenyl)butoxy]benzoyl]indolizin-3-yl ]butyric acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C34H39NO4/c1-25(2)23-27-15-13-26(14-16-27)9-5-7-2 2-39-30-19-17-28(18-20-30)34(37)31-24-29(10-8-12-33(36)38-3)35-21-6-4-11-32(31 )35/h4,6,11,13-21,24-25H,5,7-10,12,22-23H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JIVJQHWZHLVMTR-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 { 86, 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 "525.28790873" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C34H39NO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "525.7" }, { 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)CCCCOC2=CC=C(C=C2)C(=O)C3=C4C=CC=CN4C(= C3)CCCC(=O)OC" }, { 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)CCCCOC2=CC=C(C=C2)C(=O)C3=C4C=CC=CN4C(= C3)CCCC(=O)OC" }, { 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 { 57, 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 "525.28790873" } }, count { heavy-atom 39, 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 } } }