PC-Compounds ::= { { id { id cid 22612662 }, 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, s, o, 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, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 24, 24, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 32, 33, 33, 34, 34, 34, 35, 37, 37, 38, 39, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44 }, aid2 { 36, 21, 23, 25, 41, 28, 32, 42, 35, 43, 38, 44, 40, 80, 40, 22, 23, 23, 28, 60, 27, 29, 34, 14, 15, 19, 45, 16, 46, 47, 17, 48, 49, 18, 50, 51, 18, 52, 53, 54, 55, 20, 56, 57, 21, 58, 59, 22, 24, 25, 26, 33, 32, 61, 28, 31, 30, 37, 31, 35, 62, 36, 36, 63, 40, 64, 65, 38, 39, 66, 39, 67, 68, 69, 70, 74, 75, 76, 71, 72, 73, 77, 78, 79 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, conformers { { x { { 142688, 10, -4 }, { 100817, 10, -4 }, { 128599, 10, -4 }, { 84939, 10, -4 }, { 124417, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 63638, 10, -4 }, { 50746, 10, -4 }, { 100817, 10, -4 }, { 84939, 10, -4 }, { 64103, 10, -4 }, { 125463, 10, -4 }, { 124417, 10, -4 }, { 134598, 10, -4 }, { 132508, 10, -4 }, { 142688, 10, -4 }, { 141643, 10, -4 }, { 117373, 10, -4 }, { 118418, 10, -4 }, { 110328, 10, -4 }, { 110328, 10, -4 }, { 94939, 10, -4 }, { 118418, 10, -4 }, { 127553, 10, -4 }, { 117373, 10, -4 }, { 69939, 10, -4 }, { 79939, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 64103, 10, -4 }, { 125463, 10, -4 }, { 135644, 10, -4 }, { 6721, 10, -3 }, { 45981, 10, -4 }, { 134598, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 60531, 10, -4 }, { 137734, 10, -4 }, { 132508, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 126111, 10, -4 }, { 118458, 10, -4 }, { 1217, 10, -2 }, { 139058, 10, -4 }, { 131131, 10, -4 }, { 128048, 10, -4 }, { 135975, 10, -4 }, { 148648, 10, -4 }, { 145406, 10, -4 }, { 143143, 10, -4 }, { 147828, 10, -4 }, { 111413, 10, -4 }, { 114655, 10, -4 }, { 124378, 10, -4 }, { 121136, 10, -4 }, { 81839, 10, -4 }, { 111709, 10, -4 }, { 66029, 10, -4 }, { 141308, 10, -4 }, { 71035, 10, -4 }, { 72679, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 135212, 10, -4 }, { 143398, 10, -4 }, { 140256, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 136152, 10, -4 }, { 137524, 10, -4 }, { 128863, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 59497, 10, -4 } }, y { { 31137, 10, -4 }, { -5464, 10, -4 }, { -509, 10, -4 }, { -14695, 10, -4 }, { 39272, 10, -4 }, { 13966, 10, -4 }, { 3966, 10, -4 }, { -40535, 10, -4 }, { -28968, 10, -4 }, { 10716, 10, -4 }, { 2626, 10, -4 }, { -14082, 10, -4 }, { -24075, 10, -4 }, { -3402, 10, -3 }, { -20008, 10, -4 }, { -39898, 10, -4 }, { -25886, 10, -4 }, { -35831, 10, -4 }, { -18197, 10, -4 }, { -8252, 10, -4 }, { -2374, 10, -4 }, { 7626, 10, -4 }, { 2626, 10, -4 }, { 13504, 10, -4 }, { 9436, 10, -4 }, { 23449, 10, -4 }, { -6034, 10, -4 }, { -6034, 10, -4 }, { -11034, 10, -4 }, { -1034, 10, -4 }, { 2013, 10, -4 }, { 29327, 10, -4 }, { 15314, 10, -4 }, { -23587, 10, -4 }, { 3966, 10, -4 }, { 25259, 10, -4 }, { -16034, 10, -4 }, { -1034, 10, -4 }, { -11034, 10, -4 }, { -3103, 10, -3 }, { -4576, 10, -4 }, { 4515, 10, -3 }, { 18966, 10, -4 }, { -1034, 10, -4 }, { -17909, 10, -4 }, { -32311, 10, -4 }, { -39593, 10, -4 }, { -15701, 10, -4 }, { -14868, 10, -4 }, { -44205, 10, -4 }, { -45038, 10, -4 }, { -27594, 10, -4 }, { -20313, 10, -4 }, { -41847, 10, -4 }, { -35398, 10, -4 }, { -16488, 10, -4 }, { -2377, 10, -3 }, { -9961, 10, -4 }, { -2679, 10, -4 }, { 7995, 10, -4 }, { 25971, 10, -4 }, { 7906, 10, -4 }, { 12792, 10, -4 }, { -28466, 10, -4 }, { -20667, 10, -4 }, { -22234, 10, -4 }, { -14134, 10, -4 }, { -1024, 10, -3 }, { -7098, 10, -4 }, { 1088, 10, -4 }, { 24335, 10, -4 }, { 22066, 10, -4 }, { 13596, 10, -4 }, { 40134, 10, -4 }, { 48794, 10, -4 }, { 50166, 10, -4 }, { 4335, 10, -4 }, { -4134, 10, -4 }, { -6404, 10, -4 }, { -4515, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 10, 10, 12, 12, 21, 24, 24, 25, 26, 27, 29, 29, 30, 30, 32, 33, 35, 37, 38 }, aid2 { 21, 23, 22, 23, 27, 29, 22, 25, 26, 33, 32, 31, 30, 37, 31, 35, 36, 36, 38, 39, 39 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 961, 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 9 }, { 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 12 }, { 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 '00000371F07F3800440000000000000000000000000162C000003060 C000000000005801FC00001E06100800000D0EC1DE2633DFF3CC1608AC0325F27C0082F8A9672F 7909D835BEEFD88F66F3E5BEBB94312A6EC11BDAE9A7F8DDF3DE05400103000A48000A80020600 149000000000000000'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-[2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(2-cyclohexylet hyl)thiazol-2-yl]carbamoyl]-4,5-dimethoxy-indol-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-[2-[[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylet hyl)-2-thiazolyl]amino]-oxomethyl]-4,5-dimethoxy-1-indolyl]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-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexyleth yl)-1,3-thiazol-2-yl]carbamoyl]-4,5-dimethoxyindol-1-yl]acetic 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-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexyleth yl)-1,3-thiazol-2-yl]carbamoyl]-4,5-dimethoxyindol-1-yl]acetic 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-[2-[[4-(4-chloranyl-2,5-dimethoxy-phenyl)-5-(2-cyclohexy lethyl)-1,3-thiazol-2-yl]carbamoyl]-4,5-dimethoxy-indol-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-[2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(2-cyclohexylet hyl)thiazol-2-yl]carbamoyl]-4,5-dimethoxy-indol-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/C32H36ClN3O7S/c1-40-24-12-11-22-19(30(24)43-4)14- 23(36(22)17-28(37)38)31(39)35-32-34-29(20-15-26(42-3)21(33)16-25(20)41-2)27(44 -32)13-10-18-8-6-5-7-9-18/h11-12,14-16,18H,5-10,13,17H2,1-4H3,(H,37,38)(H,34,3 5,39)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KNMAHODWYDYBNW-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 { 78, 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 "641.1962494" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C32H36ClN3O7S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "642.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C2=C(C=C1)N(C(=C2)C(=O)NC3=NC(=C(S3)CCC4CCCCC4)C5=C C(=C(C=C5OC)Cl)OC)CC(=O)O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C2=C(C=C1)N(C(=C2)C(=O)NC3=NC(=C(S3)CCC4CCCCC4)C5=C C(=C(C=C5OC)Cl)OC)CC(=O)O)OC" }, { 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 { 149, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "641.1962494" } }, count { heavy-atom 44, 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 } } }