PC-Compounds ::= { { id { id cid 67594125 }, 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 }, element { o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 33, 34, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40 }, aid2 { 21, 66, 21, 32, 34, 6, 7, 8, 11, 13, 14, 9, 41, 42, 10, 43, 44, 11, 45, 46, 10, 47, 48, 49, 50, 51, 52, 13, 15, 16, 21, 16, 19, 17, 18, 53, 20, 24, 25, 26, 27, 22, 54, 23, 55, 23, 56, 57, 28, 58, 29, 59, 30, 60, 31, 61, 32, 62, 32, 63, 33, 64, 33, 65, 67, 35, 68, 69, 36, 37, 38, 70, 39, 71, 40, 72, 40, 73, 74 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 15, above 12, top 17, bottom 18, below 53, 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, 70, 71, 72, 73, 74 }, conformers { { x { { 80612, 10, -4 }, { 86536, 10, -4 }, { 40035, 10, -4 }, { 63177, 10, -4 }, { 63642, 10, -4 }, { 57313, 10, -4 }, { 72693, 10, -4 }, { 60071, 10, -4 }, { 63205, 10, -4 }, { 7271, 10, -3 }, { 66749, 10, -4 }, { 63642, 10, -4 }, { 69478, 10, -4 }, { 5418, 10, -3 }, { 66749, 10, -4 }, { 5418, 10, -3 }, { 60071, 10, -4 }, { 75239, 10, -4 }, { 4552, 10, -3 }, { 4552, 10, -3 }, { 78875, 10, -4 }, { 3686, 10, -3 }, { 3686, 10, -3 }, { 50286, 10, -4 }, { 63177, 10, -4 }, { 74907, 10, -4 }, { 8406, 10, -3 }, { 43607, 10, -4 }, { 56499, 10, -4 }, { 83397, 10, -4 }, { 9255, 10, -3 }, { 46714, 10, -4 }, { 92218, 10, -4 }, { 43142, 10, -4 }, { 36464, 10, -4 }, { 3957, 10, -3 }, { 26678, 10, -4 }, { 32892, 10, -4 }, { 2, 10, 0 }, { 23107, 10, -4 }, { 52699, 10, -4 }, { 52713, 10, -4 }, { 7886, 10, -3 }, { 73972, 10, -4 }, { 56245, 10, -4 }, { 54601, 10, -4 }, { 57841, 10, -4 }, { 65737, 10, -4 }, { 7401, 10, -3 }, { 78875, 10, -4 }, { 70575, 10, -4 }, { 72218, 10, -4 }, { 71628, 10, -4 }, { 4552, 10, -3 }, { 4552, 10, -3 }, { 3149, 10, -3 }, { 3149, 10, -3 }, { 4836, 10, -3 }, { 69244, 10, -4 }, { 69438, 10, -4 }, { 84266, 10, -4 }, { 3754, 10, -3 }, { 58425, 10, -4 }, { 83191, 10, -4 }, { 98019, 10, -4 }, { 86438, 10, -4 }, { 97482, 10, -4 }, { 48611, 10, -4 }, { 46968, 10, -4 }, { 45637, 10, -4 }, { 24752, 10, -4 }, { 34818, 10, -4 }, { 13933, 10, -4 }, { 18966, 10, -4 } }, y { { -28538, 10, -4 }, { -12262, 10, -4 }, { 32055, 10, -4 }, { -49771, 10, -4 }, { -23317, 10, -4 }, { -57871, 10, -4 }, { -52844, 10, -4 }, { -40266, 10, -4 }, { -65951, 10, -4 }, { -62844, 10, -4 }, { -32822, 10, -4 }, { -7223, 10, -4 }, { -1527, 10, -3 }, { -2027, 10, -3 }, { 2283, 10, -4 }, { -1027, 10, -3 }, { 9726, 10, -4 }, { 7567, 10, -4 }, { -2527, 10, -3 }, { -527, 10, -3 }, { -1869, 10, -3 }, { -2027, 10, -3 }, { -1027, 10, -3 }, { 7663, 10, -4 }, { 19231, 10, -4 }, { 17562, 10, -4 }, { 2857, 10, -4 }, { 15106, 10, -4 }, { 26674, 10, -4 }, { 22846, 10, -4 }, { 8142, 10, -4 }, { 24612, 10, -4 }, { 18136, 10, -4 }, { 4156, 10, -3 }, { 49003, 10, -4 }, { 58508, 10, -4 }, { 46941, 10, -4 }, { 65951, 10, -4 }, { 54384, 10, -4 }, { 63889, 10, -4 }, { -5373, 10, -3 }, { -62028, 10, -4 }, { -53482, 10, -4 }, { -46778, 10, -4 }, { -35386, 10, -4 }, { -43186, 10, -4 }, { -6906, 10, -3 }, { -71611, 10, -4 }, { -68907, 10, -4 }, { -62186, 10, -4 }, { -37702, 10, -4 }, { -29902, 10, -4 }, { -1543, 10, -4 }, { -3147, 10, -3 }, { 93, 10, -3 }, { -2337, 10, -3 }, { -717, 10, -3 }, { 177, 10, -3 }, { 20509, 10, -4 }, { 20482, 10, -4 }, { -334, 10, -3 }, { 13828, 10, -4 }, { 32567, 10, -4 }, { 29043, 10, -4 }, { 5221, 10, -4 }, { -30659, 10, -4 }, { 21412, 10, -4 }, { 3864, 10, -3 }, { 46439, 10, -4 }, { 59787, 10, -4 }, { 41047, 10, -4 }, { 71844, 10, -4 }, { 53105, 10, -4 }, { 68504, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, 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, 12, 12, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20, 22, 24, 25, 26, 27, 28, 29, 30, 31, 35, 35, 36, 37, 38, 39 }, aid2 { 13, 14, 13, 16, 16, 19, 18, 20, 24, 25, 26, 27, 22, 23, 23, 28, 29, 30, 31, 32, 32, 33, 33, 36, 37, 38, 39, 40, 40 } } } } } }, 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 { 78, 10, 1 } }, { 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 10 }, { 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 '00000371F07F3000000000000000000000000000000162C000003060 C180000000005801F400001E00000800000D0CE19E0630CEF30C1600A80324F24C048288202722 2008D821BE6CD80E66F2C4B5BB967928E4C011D8F90798D9F39EA0000000000200004000000000 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-[(4-benzyloxyphenyl)-phenyl-methyl]-1-(2-pyrrolidin-1-yl ethyl)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-[phenyl-(4-phenylmethoxyphenyl)methyl]-1-[2-(1-pyrrolidi nyl)ethyl]-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-[phenyl-(4-phenylmethoxyphenyl)methyl]-1-(2-pyrrolidin-1 -ylethyl)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-[phenyl-(4-phenylmethoxyphenyl)methyl]-1-(2-pyrrolidin-1 -ylethyl)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-[phenyl-(4-phenylmethoxyphenyl)methyl]-1-(2-pyrrolidin-1 -ylethyl)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-[(4-benzoxyphenyl)-phenyl-methyl]-1-(2-pyrrolidinoethyl) 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/C35H34N2O3/c38-35(39)34-33(30-15-7-8-16-31(30)37( 34)24-23-36-21-9-10-22-36)32(27-13-5-2-6-14-27)28-17-19-29(20-18-28)40-25-26-1 1-3-1-4-12-26/h1-8,11-20,32H,9-10,21-25H2,(H,38,39)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WEBVVTJRNPJWMM-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 { 49, 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 "530.25694295" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C35H34N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "530.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(C1)CCN2C3=CC=CC=C3C(=C2C(=O)O)C(C4=CC=CC=C4)C5=CC=C( C=C5)OCC6=CC=CC=C6" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(C1)CCN2C3=CC=CC=C3C(=C2C(=O)O)C(C4=CC=CC=C4)C5=CC=C( C=C5)OCC6=CC=CC=C6" }, { 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 { 547, 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 "530.25694295" } }, count { heavy-atom 40, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }