PC-Compounds ::= { { id { id cid 70011193 }, 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 }, element { f, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 25, 25, 26, 27, 28, 28, 29, 29, 29, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 27, 9, 10, 24, 58, 24, 15, 16, 18, 7, 8, 9, 38, 8, 39, 40, 41, 42, 43, 44, 13, 17, 12, 14, 16, 13, 19, 45, 15, 21, 22, 24, 20, 48, 23, 46, 47, 20, 49, 50, 25, 51, 26, 52, 27, 28, 26, 53, 54, 30, 31, 55, 30, 31, 32, 56, 57, 33, 34, 35, 59, 36, 60, 37, 61, 37, 62, 63 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 6939, 10, -3 }, { 85854, 10, -4 }, { 80907, 10, -4 }, { 80907, 10, -4 }, { 60071, 10, -4 }, { 98746, 10, -4 }, { 108251, 10, -4 }, { 106189, 10, -4 }, { 88961, 10, -4 }, { 76069, 10, -4 }, { 60071, 10, -4 }, { 63177, 10, -4 }, { 72962, 10, -4 }, { 50608, 10, -4 }, { 50608, 10, -4 }, { 65907, 10, -4 }, { 6939, 10, -3 }, { 63177, 10, -4 }, { 56499, 10, -4 }, { 59605, 10, -4 }, { 41948, 10, -4 }, { 41948, 10, -4 }, { 56499, 10, -4 }, { 75907, 10, -4 }, { 33288, 10, -4 }, { 33288, 10, -4 }, { 59605, 10, -4 }, { 46714, 10, -4 }, { 43142, 10, -4 }, { 52927, 10, -4 }, { 40035, 10, -4 }, { 36464, 10, -4 }, { 3957, 10, -3 }, { 26678, 10, -4 }, { 32892, 10, -4 }, { 2, 10, 0 }, { 23107, 10, -4 }, { 9841, 10, -3 }, { 107377, 10, -4 }, { 114447, 10, -4 }, { 111941, 10, -4 }, { 102912, 10, -4 }, { 88755, 10, -4 }, { 82822, 10, -4 }, { 77103, 10, -4 }, { 67003, 10, -4 }, { 68646, 10, -4 }, { 71317, 10, -4 }, { 50432, 10, -4 }, { 55465, 10, -4 }, { 41948, 10, -4 }, { 41948, 10, -4 }, { 27919, 10, -4 }, { 27919, 10, -4 }, { 44788, 10, -4 }, { 54853, 10, -4 }, { 33969, 10, -4 }, { 87107, 10, -4 }, { 45637, 10, -4 }, { 24752, 10, -4 }, { 34818, 10, -4 }, { 13933, 10, -4 }, { 18966, 10, -4 } }, y { { -2914, 10, -3 }, { 38604, 10, -4 }, { -1238, 10, -4 }, { 16083, 10, -4 }, { -625, 10, -4 }, { 50172, 10, -4 }, { 47065, 10, -4 }, { 5685, 10, -3 }, { 4811, 10, -3 }, { 36542, 10, -4 }, { 1547, 10, -3 }, { 24975, 10, -4 }, { 27037, 10, -4 }, { 12422, 10, -4 }, { 2422, 10, -4 }, { 7422, 10, -4 }, { 43985, 10, -4 }, { -1013, 10, -3 }, { 32418, 10, -4 }, { 41923, 10, -4 }, { 17422, 10, -4 }, { -2578, 10, -4 }, { -17573, 10, -4 }, { 7422, 10, -4 }, { 12422, 10, -4 }, { 2422, 10, -4 }, { -27078, 10, -4 }, { -15511, 10, -4 }, { -32459, 10, -4 }, { -34521, 10, -4 }, { -22954, 10, -4 }, { -39902, 10, -4 }, { -49407, 10, -4 }, { -3784, 10, -3 }, { -5685, 10, -3 }, { -45283, 10, -4 }, { -54788, 10, -4 }, { 43981, 10, -4 }, { 40927, 10, -4 }, { 47271, 10, -4 }, { 59163, 10, -4 }, { 62114, 10, -4 }, { 54306, 10, -4 }, { 48983, 10, -4 }, { 22422, 10, -4 }, { -15009, 10, -4 }, { -721, 10, -3 }, { 49879, 10, -4 }, { 31139, 10, -4 }, { 46538, 10, -4 }, { 23622, 10, -4 }, { -8778, 10, -4 }, { 15522, 10, -4 }, { -678, 10, -4 }, { -9618, 10, -4 }, { -40414, 10, -4 }, { -21675, 10, -4 }, { -1238, 10, -4 }, { -50686, 10, -4 }, { -31947, 10, -4 }, { -62744, 10, -4 }, { -44004, 10, -4 }, { -59403, 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 { 5, 5, 10, 10, 11, 11, 12, 12, 14, 14, 15, 17, 19, 21, 22, 23, 23, 25, 27, 28, 29, 29, 32, 32, 33, 34, 35, 36 }, aid2 { 15, 16, 13, 17, 14, 16, 13, 19, 15, 21, 22, 20, 20, 25, 26, 27, 28, 26, 30, 31, 30, 31, 33, 34, 35, 36, 37, 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 { 767, 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 8 }, { 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 '00000371E07E31000000000000000000000018000001600000003060 C180000000005801F400001F00000800000D0CE19E0E30CEF30C1600A80324F24C048288202722 2008D821BE6CD80E26F2C4B5BB867928E4C011D8F90798D9F39EC0000100000200008000020000 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 "3-[3-(cyclopropylmethoxy)phenyl]-1-[(2-fluoro-4-phenyl-phe nyl)methyl]indole-2-carboxylic 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 "3-[3-(cyclopropylmethoxy)phenyl]-1-[(2-fluoro-4-phenylphen yl)methyl]-2-indolecarboxylic 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 "3-[3-(cyclopropylmethoxy)phenyl]-1-[(2-fluoro-4-phenylphen yl)methyl]indole-2-carboxylic 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 "3-[3-(cyclopropylmethoxy)phenyl]-1-[(2-fluoro-4-phenylphen yl)methyl]indole-2-carboxylic 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 "3-[3-(cyclopropylmethoxy)phenyl]-1-[(2-fluoranyl-4-phenyl- phenyl)methyl]indole-2-carboxylic 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 "3-[3-(cyclopropylmethoxy)phenyl]-1-(2-fluoro-4-phenyl-benz yl)indole-2-carboxylic 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/C32H26FNO3/c33-28-18-23(22-7-2-1-3-8-22)15-16-25( 28)19-34-29-12-5-4-11-27(29)30(31(34)32(35)36)24-9-6-10-26(17-24)37-20-21-13-1 4-21/h1-12,15-18,21H,13-14,19-20H2,(H,35,36)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BYFHNFMGJFPGLX-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 { 75, 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 "491.18967185" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C32H26FNO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "491.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC1COC2=CC=CC(=C2)C3=C(N(C4=CC=CC=C43)CC5=C(C=C(C=C5)C6= CC=CC=C6)F)C(=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 "C1CC1COC2=CC=CC(=C2)C3=C(N(C4=CC=CC=C43)CC5=C(C=C(C=C5)C6= CC=CC=C6)F)C(=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 { 515, 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 "491.18967185" } }, 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 } } }