PC-Compounds ::= { { id { id cid 69919216 }, 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 { cl, f, 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, 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, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 32, 32, 34, 34, 34, 35, 35, 35 }, aid2 { 63, 33, 23, 55, 23, 30, 34, 11, 12, 43, 15, 19, 20, 9, 10, 11, 36, 10, 37, 38, 39, 40, 41, 42, 14, 16, 14, 15, 17, 44, 18, 18, 45, 19, 21, 46, 23, 22, 47, 48, 24, 25, 26, 27, 28, 49, 29, 50, 31, 51, 32, 52, 30, 53, 30, 54, 33, 56, 33, 57, 35, 58, 59, 60, 61, 62 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, 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 { { 119789, 10, -4 }, { 44982, 10, -4 }, { 89426, 10, -4 }, { 89426, 10, -4 }, { 81016, 10, -4 }, { 33147, 10, -4 }, { 6859, 10, -3 }, { 15826, 10, -4 }, { 10826, 10, -4 }, { 5826, 10, -4 }, { 24486, 10, -4 }, { 41807, 10, -4 }, { 59127, 10, -4 }, { 50467, 10, -4 }, { 59127, 10, -4 }, { 41807, 10, -4 }, { 6859, 10, -3 }, { 50467, 10, -4 }, { 74426, 10, -4 }, { 71696, 10, -4 }, { 71696, 10, -4 }, { 65018, 10, -4 }, { 84426, 10, -4 }, { 81481, 10, -4 }, { 65018, 10, -4 }, { 68124, 10, -4 }, { 55233, 10, -4 }, { 84588, 10, -4 }, { 68124, 10, -4 }, { 77909, 10, -4 }, { 61446, 10, -4 }, { 48554, 10, -4 }, { 51661, 10, -4 }, { 90801, 10, -4 }, { 93908, 10, -4 }, { 14221, 10, -4 }, { 15576, 10, -4 }, { 6077, 10, -4 }, { 0, 10, 0 }, { 4749, 10, -4 }, { 20501, 10, -4 }, { 28472, 10, -4 }, { 33147, 10, -4 }, { 50467, 10, -4 }, { 36438, 10, -4 }, { 50467, 10, -4 }, { 75522, 10, -4 }, { 77165, 10, -4 }, { 85622, 10, -4 }, { 58951, 10, -4 }, { 74191, 10, -4 }, { 53307, 10, -4 }, { 90655, 10, -4 }, { 63984, 10, -4 }, { 95626, 10, -4 }, { 63372, 10, -4 }, { 42488, 10, -4 }, { 91007, 10, -4 }, { 96939, 10, -4 }, { 99801, 10, -4 }, { 95834, 10, -4 }, { 88015, 10, -4 }, { 129789, 10, -4 } }, y { { 53184, 10, -4 }, { 512, 10, -4 }, { 39177, 10, -4 }, { 56497, 10, -4 }, { 93905, 10, -4 }, { 57837, 10, -4 }, { 3979, 10, -3 }, { 57837, 10, -4 }, { 66497, 10, -4 }, { 57837, 10, -4 }, { 52837, 10, -4 }, { 52837, 10, -4 }, { 52837, 10, -4 }, { 57837, 10, -4 }, { 42837, 10, -4 }, { 42837, 10, -4 }, { 55884, 10, -4 }, { 37837, 10, -4 }, { 47837, 10, -4 }, { 30284, 10, -4 }, { 6539, 10, -3 }, { 22841, 10, -4 }, { 47837, 10, -4 }, { 67452, 10, -4 }, { 72832, 10, -4 }, { 13336, 10, -4 }, { 24904, 10, -4 }, { 76957, 10, -4 }, { 82338, 10, -4 }, { 844, 10, -2 }, { 5893, 10, -4 }, { 17461, 10, -4 }, { 7955, 10, -4 }, { 95967, 10, -4 }, { 105473, 10, -4 }, { 51848, 10, -4 }, { 70482, 10, -4 }, { 70482, 10, -4 }, { 59958, 10, -4 }, { 51731, 10, -4 }, { 48088, 10, -4 }, { 48088, 10, -4 }, { 64037, 10, -4 }, { 64037, 10, -4 }, { 39737, 10, -4 }, { 31637, 10, -4 }, { 25405, 10, -4 }, { 33205, 10, -4 }, { 62837, 10, -4 }, { 71554, 10, -4 }, { 12058, 10, -4 }, { 30797, 10, -4 }, { 78236, 10, -4 }, { 86952, 10, -4 }, { 39177, 10, -4 }, { 0, 10, 0 }, { 18739, 10, -4 }, { 89771, 10, -4 }, { 95094, 10, -4 }, { 103546, 10, -4 }, { 111366, 10, -4 }, { 107399, 10, -4 }, { 53184, 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 { 7, 7, 12, 12, 13, 13, 13, 15, 16, 17, 21, 21, 22, 22, 24, 25, 26, 27, 28, 29, 31, 32 }, aid2 { 15, 19, 14, 16, 14, 15, 17, 18, 18, 19, 24, 25, 26, 27, 28, 29, 31, 32, 30, 30, 33, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 673, 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 "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 9 }, { 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 "2021.10.14" }, value binary '00000371E07B31000400000000000000000018000001600000003060 C000000000005801F400001F00100800000D0CE19E0E32CEF3CC1600A80324F24C048288202722 2008D8A1BE6CD80E26F2C4B5BB867928E4D011D8F90798D9F39EA0008040000200004001008000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-(cyclopropylmethylamino)-3-(4-ethoxyphenyl)-1-[(4-fluoro phenyl)methyl]indole-2-carboxylic acid;hydrochloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-(cyclopropylmethylamino)-3-(4-ethoxyphenyl)-1-[(4-fluoro phenyl)methyl]-2-indolecarboxylic acid;hydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-(cyclopropylmethylamino)-3-(4-ethoxyphenyl)-1-[(4-fluoro phenyl)methyl]indole-2-carboxylic acid;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-(cyclopropylmethylamino)-3-(4-ethoxyphenyl)-1-[(4-fluoro phenyl)methyl]indole-2-carboxylic acid;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-(cyclopropylmethylamino)-3-(4-ethoxyphenyl)-1-[(4-fluoro phenyl)methyl]indole-2-carboxylic acid;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-(cyclopropylmethylamino)-1-(4-fluorobenzyl)-3-p-phenetyl -indole-2-carboxylic acid;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H27FN2O3.ClH/c1-2-34-23-12-7-20(8-13-23)26-24- 15-22(30-16-18-3-4-18)11-14-25(24)31(27(26)28(32)33)17-19-5-9-21(29)10-6-19;/h 5-15,18,30H,2-4,16-17H2,1H3,(H,32,33);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OJOUFGCKGVITIH-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "494.1772486" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H28ClFN2O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "495.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=CC=C(C=C1)C2=C(N(C3=C2C=C(C=C3)NCC4CC4)CC5=CC=C(C=C5 )F)C(=O)O.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=CC=C(C=C1)C2=C(N(C3=C2C=C(C=C3)NCC4CC4)CC5=CC=C(C=C5 )F)C(=O)O.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 635, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "494.1772486" } }, count { heavy-atom 35, 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 2, tautomers -1 } } }