PC-Compounds ::= { { id { id cid 11636037 }, 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, 75, 76, 77, 78, 79, 80 }, element { cl, cl, o, o, o, o, o, o, n, 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 }, charge { { aid 11, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 31, 31, 32, 32, 33, 33, 33, 34, 34, 35, 35, 35, 37, 37, 38, 38, 38, 39, 40, 40, 41, 41, 41, 42, 42, 43, 44, 44, 44, 45, 45, 45 }, aid2 { 22, 23, 14, 29, 41, 30, 36, 45, 46, 80, 46, 14, 15, 18, 30, 33, 35, 39, 43, 44, 13, 14, 16, 17, 15, 19, 20, 21, 22, 47, 48, 49, 24, 50, 51, 23, 52, 25, 53, 26, 54, 27, 25, 29, 31, 55, 28, 30, 28, 56, 57, 32, 34, 58, 36, 59, 37, 60, 61, 36, 62, 38, 63, 64, 39, 40, 65, 66, 67, 68, 42, 69, 70, 71, 72, 43, 73, 74, 46, 75, 76, 77, 78, 79 }, order { single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 13, top 14, bottom 16, below 17, 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, 75, 76, 77, 78, 79, 80 }, conformers { { x { { 53387, 10, -4 }, { 2, 10, 0 }, { 71279, 10, -4 }, { 64763, 10, -4 }, { 90928, 10, -4 }, { 31836, 10, -4 }, { 158815, 10, -4 }, { 148659, 10, -4 }, { 55443, 10, -4 }, { 98001, 10, -4 }, { 132458, 10, -4 }, { 55443, 10, -4 }, { 45981, 10, -4 }, { 61279, 10, -4 }, { 45981, 10, -4 }, { 63543, 10, -4 }, { 52369, 10, -4 }, { 5855, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 72672, 10, -4 }, { 62515, 10, -4 }, { 2866, 10, -3 }, { 51871, 10, -4 }, { 2866, 10, -3 }, { 80772, 10, -4 }, { 70616, 10, -4 }, { 79744, 10, -4 }, { 54978, 10, -4 }, { 899, 10, -2 }, { 42086, 10, -4 }, { 48299, 10, -4 }, { 107129, 10, -4 }, { 35408, 10, -4 }, { 96973, 10, -4 }, { 38514, 10, -4 }, { 115229, 10, -4 }, { 105073, 10, -4 }, { 124358, 10, -4 }, { 114201, 10, -4 }, { 6787, 10, -3 }, { 122302, 10, -4 }, { 13143, 10, -3 }, { 141587, 10, -4 }, { 22051, 10, -4 }, { 149687, 10, -4 }, { 58269, 10, -4 }, { 50464, 10, -4 }, { 46469, 10, -4 }, { 62375, 10, -4 }, { 64019, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 73309, 10, -4 }, { 23291, 10, -4 }, { 69978, 10, -4 }, { 84766, 10, -4 }, { 4016, 10, -3 }, { 50225, 10, -4 }, { 103653, 10, -4 }, { 111582, 10, -4 }, { 29341, 10, -4 }, { 94264, 10, -4 }, { 9101, 10, -3 }, { 108709, 10, -4 }, { 110095, 10, -4 }, { 101437, 10, -4 }, { 124995, 10, -4 }, { 108542, 10, -4 }, { 61976, 10, -4 }, { 69796, 10, -4 }, { 73763, 10, -4 }, { 121664, 10, -4 }, { 136452, 10, -4 }, { 138111, 10, -4 }, { 146039, 10, -4 }, { 23329, 10, -4 }, { 15984, 10, -4 }, { 20772, 10, -4 }, { 163838, 10, -4 } }, y { { 34072, 10, -4 }, { 1613, 10, -3 }, { 613, 10, -3 }, { -30433, 10, -4 }, { 7792, 10, -4 }, { -41194, 10, -4 }, { 24862, 10, -4 }, { 38892, 10, -4 }, { -1917, 10, -4 }, { 23603, 10, -4 }, { 27164, 10, -4 }, { 14178, 10, -4 }, { 1113, 10, -3 }, { 613, 10, -3 }, { 113, 10, -3 }, { 20041, 10, -4 }, { 23694, 10, -4 }, { -11422, 10, -4 }, { 1613, 10, -3 }, { -387, 10, -3 }, { 15958, 10, -4 }, { 29988, 10, -4 }, { 1113, 10, -3 }, { -18865, 10, -4 }, { 113, 10, -3 }, { 21822, 10, -4 }, { 35852, 10, -4 }, { 31769, 10, -4 }, { -2837, 10, -3 }, { 17739, 10, -4 }, { -16803, 10, -4 }, { -35814, 10, -4 }, { 1952, 10, -3 }, { -24246, 10, -4 }, { 3355, 10, -3 }, { -33751, 10, -4 }, { 25384, 10, -4 }, { 39414, 10, -4 }, { 213, 10, -2 }, { 3533, 10, -3 }, { -39938, 10, -4 }, { 41194, 10, -4 }, { 37111, 10, -4 }, { 23081, 10, -4 }, { -39132, 10, -4 }, { 28945, 10, -4 }, { 25599, 10, -4 }, { 29593, 10, -4 }, { 21788, 10, -4 }, { -16301, 10, -4 }, { -8502, 10, -4 }, { 2233, 10, -3 }, { -1007, 10, -3 }, { 9791, 10, -4 }, { -197, 10, -3 }, { 42019, 10, -4 }, { 35405, 10, -4 }, { -1091, 10, -3 }, { -41707, 10, -4 }, { 14386, 10, -4 }, { 15205, 10, -4 }, { -22968, 10, -4 }, { 39127, 10, -4 }, { 31851, 10, -4 }, { 34391, 10, -4 }, { 43049, 10, -4 }, { 44436, 10, -4 }, { 15133, 10, -4 }, { 37862, 10, -4 }, { -41864, 10, -4 }, { -45831, 10, -4 }, { -38012, 10, -4 }, { 47362, 10, -4 }, { 40747, 10, -4 }, { 17947, 10, -4 }, { 18766, 10, -4 }, { -33065, 10, -4 }, { -37854, 10, -4 }, { -45199, 10, -4 }, { 28497, 10, -4 } }, style { annotation { 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 { 11, 11, 12, 13, 13, 15, 16, 16, 19, 20, 21, 22, 23, 24, 24, 26, 27, 29, 31, 32, 34, 37, 37, 40, 42 }, aid2 { 39, 43, 17, 15, 19, 20, 21, 22, 23, 25, 26, 27, 25, 29, 31, 28, 28, 32, 34, 36, 36, 39, 40, 42, 43 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 108, 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 6 }, { 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 11 }, { 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 '00000371F07F38000600000000000000000000000001600000003C60 C100000000005801D400001E02000800000E0EC19A263ECE930C1600A80235F75C008288203527 2008D821BE6ED80E27F2C5F7BB84312867C615D8E9879CF8EE8FA4004228000B00004800845000 160000000000000000'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 "2-[3-[[[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methy l]-3-methyl-2-oxo-indolin-3-yl]benzoyl]-ethyl-amino]methyl]pyridin-1-ium-1-yl] acetic 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 "2-[3-[[[[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)meth yl]-3-methyl-2-oxo-3-indolyl]phenyl]-oxomethyl]-ethylamino]methyl]-1-pyridin-1 -iumyl]acetic 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 "2-[3-[[[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methy l]-3-methyl-2-oxoindol-3-yl]benzoyl]-ethylamino]methyl]pyridin-1-ium-1-yl]acet ic 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 "2-[3-[[[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methy l]-3-methyl-2-oxoindol-3-yl]benzoyl]-ethylamino]methyl]pyridin-1-ium-1-yl]acet ic 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 "2-[3-[[[4-chloranyl-3-[5-chloranyl-1-[(2,4-dimethoxyphenyl )methyl]-3-methyl-2-oxidanylidene-indol-3-yl]phenyl]carbonyl-ethyl-amino]methy l]pyridin-1-ium-1-yl]ethanoic 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 "2-[3-[[[4-chloro-3-[5-chloro-1-(2,4-dimethoxybenzyl)-2-ket o-3-methyl-indolin-3-yl]benzoyl]-ethyl-amino]methyl]pyridin-1-ium-1-yl]acetic 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/C35H33Cl2N3O6/c1-5-39(19-22-7-6-14-38(18-22)21-32 (41)42)33(43)23-9-12-29(37)27(15-23)35(2)28-16-25(36)10-13-30(28)40(34(35)44)2 0-24-8-11-26(45-3)17-31(24)46-4/h6-18H,5,19-21H2,1-4H3/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NVLRDCKMDMJZLK-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 58, 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 "662.1824662" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C35H34Cl2N3O6+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "663.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(CC1=C[N+](=CC=C1)CC(=O)O)C(=O)C2=CC(=C(C=C2)Cl)C3(C4=C (C=CC(=C4)Cl)N(C3=O)CC5=C(C=C(C=C5)OC)OC)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(CC1=C[N+](=CC=C1)CC(=O)O)C(=O)C2=CC(=C(C=C2)Cl)C3(C4=C (C=CC(=C4)Cl)N(C3=O)CC5=C(C=C(C=C5)OC)OC)C" }, { 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 { 1, 10, 2 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "662.1824662" } }, count { heavy-atom 46, 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 } } }