PC-Compounds ::= { { id { id cid 67852973 }, 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 }, 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, 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, 15, 15, 16, 16, 17, 17, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 36, 37 }, aid2 { 31, 34, 18, 35, 72, 35, 6, 7, 10, 8, 15, 11, 38, 39, 9, 16, 10, 18, 40, 19, 41, 42, 13, 22, 23, 43, 14, 44, 45, 24, 25, 26, 46, 27, 47, 20, 21, 48, 49, 30, 35, 50, 51, 28, 29, 31, 52, 53, 54, 55, 56, 57, 58, 59, 28, 60, 29, 61, 27, 62, 63, 64, 65, 32, 33, 66, 67, 36, 68, 37, 69, 36, 37, 70, 71 }, order { single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, 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, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 8903, 10, -3 }, { 43211, 10, -4 }, { 75673, 10, -4 }, { 79244, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 49889, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 59674, 10, -4 }, { 147275, 10, -4 }, { 144168, 10, -4 }, { 134383, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 105028, 10, -4 }, { 49889, 10, -4 }, { 62781, 10, -4 }, { 114813, 10, -4 }, { 101921, 10, -4 }, { 15706, 10, -3 }, { 140596, 10, -4 }, { 131276, 10, -4 }, { 127705, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 121491, 10, -4 }, { 11792, 10, -3 }, { 59674, 10, -4 }, { 92136, 10, -4 }, { 62781, 10, -4 }, { 66353, 10, -4 }, { 79244, 10, -4 }, { 72566, 10, -4 }, { 72566, 10, -4 }, { 76138, 10, -4 }, { 43751, 10, -4 }, { 49684, 10, -4 }, { 58819, 10, -4 }, { 65812, 10, -4 }, { 5988, 10, -3 }, { 149201, 10, -4 }, { 144374, 10, -4 }, { 150306, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 104822, 10, -4 }, { 9889, 10, -3 }, { 56643, 10, -4 }, { 62575, 10, -4 }, { 102127, 10, -4 }, { 108059, 10, -4 }, { 158338, 10, -4 }, { 163127, 10, -4 }, { 155781, 10, -4 }, { 145211, 10, -4 }, { 136456, 10, -4 }, { 135982, 10, -4 }, { 135417, 10, -4 }, { 129631, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 119565, 10, -4 }, { 113779, 10, -4 }, { 9193, 10, -3 }, { 85998, 10, -4 }, { 5864, 10, -3 }, { 64427, 10, -4 }, { 74492, 10, -4 }, { 80279, 10, -4 }, { 81739, 10, -4 } }, y { { 10749, 10, -4 }, { 9943, 10, -4 }, { -5574, 10, -3 }, { -38792, 10, -4 }, { -231, 10, -2 }, { -20053, 10, -4 }, { -32605, 10, -4 }, { -10052, 10, -4 }, { -7005, 10, -4 }, { -15052, 10, -4 }, { -34667, 10, -4 }, { 49575, 10, -4 }, { 4007, 10, -3 }, { 38008, 10, -4 }, { -25053, 10, -4 }, { -5052, 10, -4 }, { 31821, 10, -4 }, { 25, 10, -2 }, { -44172, 10, -4 }, { 33884, 10, -4 }, { 22316, 10, -4 }, { 51638, 10, -4 }, { 57018, 10, -4 }, { 28503, 10, -4 }, { 45451, 10, -4 }, { -20053, 10, -4 }, { -10052, 10, -4 }, { 26441, 10, -4 }, { 43389, 10, -4 }, { 4562, 10, -4 }, { 20254, 10, -4 }, { 14067, 10, -4 }, { -2881, 10, -4 }, { 8687, 10, -4 }, { -46235, 10, -4 }, { 1613, 10, -3 }, { -819, 10, -4 }, { -33478, 10, -4 }, { -38802, 10, -4 }, { -15052, 10, -4 }, { -33794, 10, -4 }, { -28471, 10, -4 }, { 55469, 10, -4 }, { 33874, 10, -4 }, { 39197, 10, -4 }, { -31252, 10, -4 }, { 1148, 10, -4 }, { 38018, 10, -4 }, { 32695, 10, -4 }, { -45046, 10, -4 }, { -50369, 10, -4 }, { 1612, 10, -3 }, { 21443, 10, -4 }, { 45571, 10, -4 }, { 52916, 10, -4 }, { 57704, 10, -4 }, { 61159, 10, -4 }, { 61633, 10, -4 }, { 52878, 10, -4 }, { 23888, 10, -4 }, { 51344, 10, -4 }, { -23152, 10, -4 }, { -6952, 10, -4 }, { 20547, 10, -4 }, { 48003, 10, -4 }, { 26451, 10, -4 }, { 21128, 10, -4 }, { 18682, 10, -4 }, { -8774, 10, -4 }, { 22023, 10, -4 }, { -5433, 10, -4 }, { -57018, 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 }, aid1 { 5, 5, 6, 6, 8, 8, 9, 14, 14, 15, 16, 20, 20, 24, 25, 26, 30, 30, 32, 33, 34, 34 }, aid2 { 6, 10, 8, 15, 9, 16, 10, 24, 25, 26, 27, 28, 29, 28, 29, 27, 32, 33, 36, 37, 36, 37 } } } } } }, 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 { 708, 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 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 13 }, { 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 '00000371F07E38000000000000000000000000000001600000003060 C000000000005801F400001E00000800000D0CE19E063ECEF30C1600A803B4F74C008288203522 2008D8213E6CD80C26FAC4B59B8679A8E4C011C8E9C7BCCCE0CEE000000000020000C000000000 040000000000000000'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-[4-[3-(4-isobutylphenyl)propoxy]benzoyl]indol-1-yl]bu tanoic 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-[[4-[3-[4-(2-methylpropyl)phenyl]propoxy]phenyl]-oxom ethyl]-1-indolyl]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-[4-[3-[4-(2-methylpropyl)phenyl]propoxy]benzoyl]indol -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-[4-[3-[4-(2-methylpropyl)phenyl]propoxy]benzoyl]indol -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-[4-[3-[4-(2-methylpropyl)phenyl]propoxy]phenyl]carbon ylindol-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-[4-[3-(4-isobutylphenyl)propoxy]benzoyl]indol-1-yl]bu tyric 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/C32H35NO4/c1-23(2)21-25-13-11-24(12-14-25)7-6-20- 37-27-17-15-26(16-18-27)32(36)29-22-33(19-5-10-31(34)35)30-9-4-3-8-28(29)30/h3 -4,8-9,11-18,22-23H,5-7,10,19-21H2,1-2H3,(H,34,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GXCMJGRZZCHDIV-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 { 7, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "497.25660860" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C32H35NO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "497.6" }, { 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)CCCOC2=CC=C(C=C2)C(=O)C3=CN(C4=CC=CC=C4 3)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)CCCOC2=CC=C(C=C2)C(=O)C3=CN(C4=CC=CC=C4 3)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 { 685, 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 "497.25660860" } }, count { heavy-atom 37, 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 } } }