PC-Compounds ::= { { id { id cid 67853008 }, 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 }, 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, 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, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 22, 28, 17, 20, 66, 20, 6, 9, 11, 7, 8, 37, 13, 38, 39, 14, 40, 41, 10, 15, 12, 16, 12, 42, 17, 20, 43, 44, 45, 46, 47, 18, 48, 19, 49, 21, 19, 50, 51, 24, 25, 23, 27, 52, 26, 53, 54, 29, 57, 30, 58, 31, 55, 56, 32, 33, 29, 30, 59, 60, 61, 62, 63, 34, 64, 35, 65, 36, 67, 36, 68, 69 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 8, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 1, top 23, bottom 27, below 52, parity any, type tetrahedral } }, 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 }, conformers { { x { { 8903, 10, -3 }, { 43211, 10, -4 }, { 75673, 10, -4 }, { 79244, 10, -4 }, { 46783, 10, -4 }, { 49889, 10, -4 }, { 59674, 10, -4 }, { 43211, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 62781, 10, -4 }, { 46318, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 49889, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72566, 10, -4 }, { 59674, 10, -4 }, { 92136, 10, -4 }, { 85458, 10, -4 }, { 66353, 10, -4 }, { 62781, 10, -4 }, { 88564, 10, -4 }, { 101921, 10, -4 }, { 79244, 10, -4 }, { 76138, 10, -4 }, { 72566, 10, -4 }, { 81886, 10, -4 }, { 105028, 10, -4 }, { 1086, 10, -2 }, { 114813, 10, -4 }, { 118385, 10, -4 }, { 121491, 10, -4 }, { 5403, 10, -3 }, { 65812, 10, -4 }, { 5988, 10, -3 }, { 39385, 10, -4 }, { 37742, 10, -4 }, { 58819, 10, -4 }, { 56643, 10, -4 }, { 62575, 10, -4 }, { 40424, 10, -4 }, { 48244, 10, -4 }, { 52211, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 96277, 10, -4 }, { 79988, 10, -4 }, { 81632, 10, -4 }, { 94034, 10, -4 }, { 9239, 10, -3 }, { 64427, 10, -4 }, { 5864, 10, -3 }, { 80279, 10, -4 }, { 74492, 10, -4 }, { 86501, 10, -4 }, { 77745, 10, -4 }, { 77271, 10, -4 }, { 100887, 10, -4 }, { 106674, 10, -4 }, { 81739, 10, -4 }, { 116739, 10, -4 }, { 122525, 10, -4 }, { 127558, 10, -4 } }, y { { 16935, 10, -4 }, { 1613, 10, -3 }, { -49553, 10, -4 }, { -32605, 10, -4 }, { -16913, 10, -4 }, { -26418, 10, -4 }, { -28481, 10, -4 }, { -33862, 10, -4 }, { -13866, 10, -4 }, { -3866, 10, -4 }, { -8866, 10, -4 }, { -819, 10, -4 }, { -37986, 10, -4 }, { -43367, 10, -4 }, { -18866, 10, -4 }, { 1134, 10, -4 }, { 8687, 10, -4 }, { -13866, 10, -4 }, { -3866, 10, -4 }, { -40048, 10, -4 }, { 10749, 10, -4 }, { 26441, 10, -4 }, { 33884, 10, -4 }, { 3306, 10, -4 }, { 20254, 10, -4 }, { 43389, 10, -4 }, { 28503, 10, -4 }, { 14873, 10, -4 }, { 5368, 10, -4 }, { 22316, 10, -4 }, { 50832, 10, -4 }, { 38008, 10, -4 }, { 2106, 10, -3 }, { 4007, 10, -3 }, { 23122, 10, -4 }, { 32627, 10, -4 }, { -21804, 10, -4 }, { -27607, 10, -4 }, { -22284, 10, -4 }, { -28982, 10, -4 }, { -36782, 10, -4 }, { -8866, 10, -4 }, { -38859, 10, -4 }, { -44182, 10, -4 }, { -45293, 10, -4 }, { -4926, 10, -3 }, { -41441, 10, -4 }, { -25066, 10, -4 }, { 7334, 10, -4 }, { -16966, 10, -4 }, { -766, 10, -4 }, { 21826, 10, -4 }, { 36804, 10, -4 }, { 29005, 10, -4 }, { 40469, 10, -4 }, { 48268, 10, -4 }, { -2587, 10, -4 }, { 24869, 10, -4 }, { 753, 10, -4 }, { 28209, 10, -4 }, { 54972, 10, -4 }, { 55446, 10, -4 }, { 46691, 10, -4 }, { 42623, 10, -4 }, { 15166, 10, -4 }, { -50832, 10, -4 }, { 45963, 10, -4 }, { 18507, 10, -4 }, { 33906, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 9, 9, 10, 10, 11, 15, 16, 18, 21, 21, 22, 24, 25, 27, 27, 28, 28, 32, 33, 34, 35 }, aid2 { 9, 11, 7, 10, 15, 12, 16, 12, 18, 19, 19, 24, 25, 23, 29, 30, 32, 33, 29, 30, 34, 35, 36, 36 } } } } } }, 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 { 697, 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 12 }, { 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 '00000371F07A38000000000000000000000000000001600000003060 C000000000005801F400001E00000800000C3CE19E063ECEF30C1600A803B4F74C008288203522 2008D8213E6CD80C26FAC4B59B8679A8E4C011C8E9C7BCCCE0CEA0000000000200004000000000 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 "(4R)-4-[3-[4-(1-phenylbutoxy)benzoyl]indol-1-yl]hexanoic 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 "(4R)-4-[3-[oxo-[4-(1-phenylbutoxy)phenyl]methyl]-1-indolyl ]hexanoic 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 "(4R)-4-[3-[4-(1-phenylbutoxy)benzoyl]indol-1-yl]hex anoic 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 "(4R)-4-[3-[4-(1-phenylbutoxy)benzoyl]indol-1-yl]hexanoic 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 "(4R)-4-[3-[4-(1-phenylbutoxy)phenyl]carbonylindol-1-yl]hex anoic 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 "(4R)-4-[3-[4-(1-phenylbutoxy)benzoyl]indol-1-yl]hexanoic 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/C31H33NO4/c1-3-10-29(22-11-6-5-7-12-22)36-25-18-1 5-23(16-19-25)31(35)27-21-32(24(4-2)17-20-30(33)34)28-14-9-8-13-26(27)28/h5-9, 11-16,18-19,21,24,29H,3-4,10,17,20H2,1-2H3,(H,33,34)/t24-,29?/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UXHIPDGZAQHSAO-OEXUWWALSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 68, 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 "483.24095853" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H33NO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "483.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(=O)C3=CN(C4=CC=CC=C43)C(C C)CCC(=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 "CCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(=O)C3=CN(C4=CC=CC=C43)[C@ H](CC)CCC(=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 "483.24095853" } }, count { heavy-atom 36, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }