PC-Compounds ::= { { id { id cid 67873743 }, 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 }, 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 } }, bonds { aid1 { 1, 2, 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, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 29, 30, 30, 30, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 38, 38, 39, 39 }, aid2 { 18, 35, 39, 31, 76, 31, 6, 7, 10, 8, 14, 11, 40, 41, 9, 15, 10, 18, 42, 17, 43, 44, 13, 20, 21, 45, 16, 46, 47, 19, 48, 22, 49, 24, 25, 31, 50, 51, 27, 22, 58, 52, 53, 54, 55, 56, 57, 59, 26, 28, 29, 28, 62, 29, 63, 30, 60, 61, 32, 33, 64, 65, 34, 66, 67, 36, 68, 37, 69, 38, 70, 36, 37, 71, 72, 39, 73, 74, 75 }, order { double, single, single, 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, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 34, ltop 30, lbottom 70, right 38, rtop 39, rbottom 73, parity any, type planar } }, 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 }, conformers { { x { { 43211, 10, -4 }, { 8903, 10, -3 }, { 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 }, { 160166, 10, -4 }, { 15706, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 147275, 10, -4 }, { 62781, 10, -4 }, { 49889, 10, -4 }, { 2, 10, 0 }, { 169951, 10, -4 }, { 153488, 10, -4 }, { 2, 10, 0 }, { 127705, 10, -4 }, { 140596, 10, -4 }, { 144168, 10, -4 }, { 11792, 10, -3 }, { 59674, 10, -4 }, { 130811, 10, -4 }, { 134383, 10, -4 }, { 114813, 10, -4 }, { 72566, 10, -4 }, { 62781, 10, -4 }, { 66353, 10, -4 }, { 105028, 10, -4 }, { 79244, 10, -4 }, { 72566, 10, -4 }, { 76138, 10, -4 }, { 101921, 10, -4 }, { 92136, 10, -4 }, { 43751, 10, -4 }, { 49684, 10, -4 }, { 58819, 10, -4 }, { 65812, 10, -4 }, { 5988, 10, -3 }, { 162093, 10, -4 }, { 157265, 10, -4 }, { 163198, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 56643, 10, -4 }, { 62575, 10, -4 }, { 17123, 10, -3 }, { 176018, 10, -4 }, { 168673, 10, -4 }, { 158103, 10, -4 }, { 149347, 10, -4 }, { 148873, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 117714, 10, -4 }, { 111781, 10, -4 }, { 142522, 10, -4 }, { 148309, 10, -4 }, { 126671, 10, -4 }, { 132457, 10, -4 }, { 115019, 10, -4 }, { 120951, 10, -4 }, { 5864, 10, -3 }, { 64427, 10, -4 }, { 100887, 10, -4 }, { 74492, 10, -4 }, { 80279, 10, -4 }, { 106062, 10, -4 }, { 9193, 10, -3 }, { 85998, 10, -4 }, { 81739, 10, -4 } }, y { { 4159, 10, -4 }, { 4965, 10, -4 }, { -61524, 10, -4 }, { -44575, 10, -4 }, { -28884, 10, -4 }, { -25836, 10, -4 }, { -38389, 10, -4 }, { -15836, 10, -4 }, { -12789, 10, -4 }, { -20836, 10, -4 }, { -40451, 10, -4 }, { 55359, 10, -4 }, { 45854, 10, -4 }, { -30836, 10, -4 }, { -10836, 10, -4 }, { 43792, 10, -4 }, { -49956, 10, -4 }, { -3284, 10, -4 }, { -25836, 10, -4 }, { 57421, 10, -4 }, { 62802, 10, -4 }, { -15836, 10, -4 }, { 39667, 10, -4 }, { 51235, 10, -4 }, { 34286, 10, -4 }, { 37605, 10, -4 }, { -1221, 10, -4 }, { 49172, 10, -4 }, { 32224, 10, -4 }, { 281, 10, -2 }, { -52018, 10, -4 }, { 8284, 10, -4 }, { -8664, 10, -4 }, { 26038, 10, -4 }, { 2903, 10, -4 }, { 10346, 10, -4 }, { -6602, 10, -4 }, { 16532, 10, -4 }, { 1447, 10, -3 }, { -39262, 10, -4 }, { -44585, 10, -4 }, { -20836, 10, -4 }, { -39577, 10, -4 }, { -34254, 10, -4 }, { 61252, 10, -4 }, { 39657, 10, -4 }, { 4498, 10, -3 }, { -37036, 10, -4 }, { -4636, 10, -4 }, { -5083, 10, -3 }, { -56153, 10, -4 }, { 51354, 10, -4 }, { 587, 10, -2 }, { 63488, 10, -4 }, { 66943, 10, -4 }, { 67417, 10, -4 }, { 58661, 10, -4 }, { -28936, 10, -4 }, { -12736, 10, -4 }, { 43802, 10, -4 }, { 38479, 10, -4 }, { 57128, 10, -4 }, { 29672, 10, -4 }, { 53787, 10, -4 }, { 26331, 10, -4 }, { 21903, 10, -4 }, { 27226, 10, -4 }, { 12898, 10, -4 }, { -14558, 10, -4 }, { 30652, 10, -4 }, { 16239, 10, -4 }, { -11217, 10, -4 }, { 11918, 10, -4 }, { 20667, 10, -4 }, { 15344, 10, -4 }, { -62802, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 8, 8, 9, 14, 15, 16, 16, 19, 23, 23, 24, 25, 27, 27, 32, 33, 34, 35, 35 }, aid2 { 6, 10, 8, 14, 9, 15, 10, 19, 22, 24, 25, 22, 28, 29, 28, 29, 32, 33, 36, 37, 38, 36, 37 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 778, 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 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 "2021.05.07" }, 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-[5-(4-isobutylphenyl)pent-2-enoxy]benzoyl]indol-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-[[4-[5-[4-(2-methylpropyl)phenyl]pent-2-enoxy]phenyl] -oxomethyl]-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-[5-[4-(2-methylpropyl)phenyl]pent-2-enoxy]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-[5-[4-(2-methylpropyl)phenyl]pent-2-enoxy]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-[5-[4-(2-methylpropyl)phenyl]pent-2-enoxy]phenyl]c arbonylindol-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-[5-(4-isobutylphenyl)pent-2-enoxy]benzoyl]indol-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/C34H37NO4/c1-25(2)23-27-15-13-26(14-16-27)9-4-3-7 -22-39-29-19-17-28(18-20-29)34(38)31-24-35(21-8-12-33(36)37)32-11-6-5-10-30(31 )32/h3,5-7,10-11,13-20,24-25H,4,8-9,12,21-23H2,1-2H3,(H,36,37)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FRGQRUIPUYSMPH-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 { 74, 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 "523.27225866" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C34H37NO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "523.7" }, { 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)CCC=CCOC2=CC=C(C=C2)C(=O)C3=CN(C4=CC=CC =C43)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)CCC=CCOC2=CC=C(C=C2)C(=O)C3=CN(C4=CC=CC =C43)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 "523.27225866" } }, count { heavy-atom 39, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }