PC-Compounds ::= { { id { id cid 69919752 }, 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 }, 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, 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, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 18, 48, 18, 26, 30, 27, 50, 7, 9, 11, 7, 8, 10, 13, 9, 12, 18, 14, 15, 16, 31, 32, 19, 20, 17, 33, 21, 34, 35, 17, 36, 22, 23, 37, 24, 38, 25, 39, 40, 41, 42, 27, 43, 28, 44, 26, 45, 26, 46, 29, 29, 47, 49, 51, 52, 53 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 74797, 10, -4 }, { 74797, 10, -4 }, { 66388, 10, -4 }, { 24141, 10, -4 }, { 53961, 10, -4 }, { 44499, 10, -4 }, { 44499, 10, -4 }, { 53961, 10, -4 }, { 59797, 10, -4 }, { 35838, 10, -4 }, { 57068, 10, -4 }, { 57068, 10, -4 }, { 35838, 10, -4 }, { 35838, 10, -4 }, { 27178, 10, -4 }, { 50389, 10, -4 }, { 27178, 10, -4 }, { 69797, 10, -4 }, { 66853, 10, -4 }, { 50389, 10, -4 }, { 27178, 10, -4 }, { 40604, 10, -4 }, { 53496, 10, -4 }, { 69959, 10, -4 }, { 53496, 10, -4 }, { 63281, 10, -4 }, { 33926, 10, -4 }, { 46817, 10, -4 }, { 37032, 10, -4 }, { 76172, 10, -4 }, { 60893, 10, -4 }, { 62537, 10, -4 }, { 35838, 10, -4 }, { 41944, 10, -4 }, { 37959, 10, -4 }, { 21809, 10, -4 }, { 21809, 10, -4 }, { 70993, 10, -4 }, { 44322, 10, -4 }, { 30278, 10, -4 }, { 21809, 10, -4 }, { 24078, 10, -4 }, { 38678, 10, -4 }, { 59562, 10, -4 }, { 76026, 10, -4 }, { 49355, 10, -4 }, { 48744, 10, -4 }, { 80997, 10, -4 }, { 32892, 10, -4 }, { 2, 10, 0 }, { 77451, 10, -4 }, { 82239, 10, -4 }, { 74894, 10, -4 } }, y { { -11753, 10, -4 }, { 5567, 10, -4 }, { 42975, 10, -4 }, { -31408, 10, -4 }, { -11141, 10, -4 }, { 1907, 10, -4 }, { -8093, 10, -4 }, { 4954, 10, -4 }, { -3093, 10, -4 }, { 6907, 10, -4 }, { -20646, 10, -4 }, { 14459, 10, -4 }, { -13093, 10, -4 }, { 16907, 10, -4 }, { 1907, 10, -4 }, { -28089, 10, -4 }, { -8093, 10, -4 }, { -3093, 10, -4 }, { 16521, 10, -4 }, { 21902, 10, -4 }, { 21907, 10, -4 }, { -26027, 10, -4 }, { -37594, 10, -4 }, { 26027, 10, -4 }, { 31408, 10, -4 }, { 3347, 10, -3 }, { -3347, 10, -3 }, { -45037, 10, -4 }, { -42975, 10, -4 }, { 45037, 10, -4 }, { -25525, 10, -4 }, { -17726, 10, -4 }, { -19293, 10, -4 }, { 1583, 10, -3 }, { 22733, 10, -4 }, { 5007, 10, -4 }, { -11193, 10, -4 }, { 11907, 10, -4 }, { 20624, 10, -4 }, { 27276, 10, -4 }, { 25007, 10, -4 }, { 16537, 10, -4 }, { -20133, 10, -4 }, { -38873, 10, -4 }, { 27305, 10, -4 }, { 36022, 10, -4 }, { -5093, 10, -3 }, { -11753, 10, -4 }, { -47589, 10, -4 }, { -36022, 10, -4 }, { 3897, 10, -3 }, { 46316, 10, -4 }, { 51104, 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 { 5, 5, 6, 6, 6, 7, 8, 10, 12, 12, 13, 15, 16, 16, 19, 20, 22, 23, 24, 25, 27, 28 }, aid2 { 7, 9, 7, 8, 10, 13, 9, 15, 19, 20, 17, 17, 22, 23, 24, 25, 27, 28, 26, 26, 29, 29 } } } } } }, 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 { 576, 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 2 }, { 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 6 }, { 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 '00000371E07A38000000000000000000000000000001600000003060 C000000000005801F400001E00000800000C0CC19E0632CEF30C1600A80324F24C048288202722 2008D821BE6CD80E26F2C6B5BB84712864C011D8F907B8D9F39EA0000140001200004000028000 240000000000000000'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-ethyl-1-[(3-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)ind ole-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 "4-ethyl-1-[(3-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)-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 "4-ethyl-1-[(3-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)ind ole-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 "4-ethyl-1-[(3-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)ind ole-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 "4-ethyl-1-[(3-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)ind ole-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 "4-ethyl-1-(3-hydroxybenzyl)-3-(4-methoxyphenyl)indole-2-ca rboxylic 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/C25H23NO4/c1-3-17-7-5-9-21-22(17)23(18-10-12-20(3 0-2)13-11-18)24(25(28)29)26(21)15-16-6-4-8-19(27)14-16/h4-14,27H,3,15H2,1-2H3, (H,28,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VJMLABNJTQSINV-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 { 55, 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 "401.16270821" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H23NO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "401.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=C2C(=CC=C1)N(C(=C2C3=CC=C(C=C3)OC)C(=O)O)CC4=CC(=CC=C 4)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=C2C(=CC=C1)N(C(=C2C3=CC=C(C=C3)OC)C(=O)O)CC4=CC(=CC=C 4)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 { 717, 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 "401.16270821" } }, count { heavy-atom 30, 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 } } }