PC-Compounds ::= { { id { id cid 9830676 }, 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 }, element { cl, cl, s, 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, 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, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 31, 31, 32, 32, 32, 33, 34, 34, 35, 35, 37, 38, 39, 39, 39, 41, 41, 41, 42, 42, 42 }, aid2 { 36, 37, 20, 22, 24, 41, 29, 33, 42, 40, 75, 40, 21, 22, 22, 29, 58, 25, 27, 32, 13, 14, 18, 43, 15, 44, 45, 16, 46, 47, 17, 48, 49, 17, 50, 51, 52, 53, 19, 54, 55, 20, 56, 57, 21, 23, 24, 26, 34, 29, 30, 33, 59, 28, 35, 30, 31, 60, 37, 39, 40, 61, 62, 36, 36, 63, 38, 64, 38, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, order { single, single, single, single, single, single, double, 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, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 134028, 10, -4 }, { 2, 10, 0 }, { 92157, 10, -4 }, { 119938, 10, -4 }, { 76279, 10, -4 }, { 115757, 10, -4 }, { 54978, 10, -4 }, { 42086, 10, -4 }, { 92157, 10, -4 }, { 76279, 10, -4 }, { 55443, 10, -4 }, { 116803, 10, -4 }, { 115757, 10, -4 }, { 125938, 10, -4 }, { 123847, 10, -4 }, { 134028, 10, -4 }, { 132983, 10, -4 }, { 108712, 10, -4 }, { 109758, 10, -4 }, { 101667, 10, -4 }, { 101667, 10, -4 }, { 86279, 10, -4 }, { 109758, 10, -4 }, { 118893, 10, -4 }, { 61279, 10, -4 }, { 108712, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 71279, 10, -4 }, { 55443, 10, -4 }, { 3732, 10, -3 }, { 5855, 10, -3 }, { 116803, 10, -4 }, { 126983, 10, -4 }, { 3732, 10, -3 }, { 125938, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 51871, 10, -4 }, { 129074, 10, -4 }, { 106622, 10, -4 }, { 111139, 10, -4 }, { 109797, 10, -4 }, { 113039, 10, -4 }, { 130398, 10, -4 }, { 122471, 10, -4 }, { 119388, 10, -4 }, { 127314, 10, -4 }, { 139988, 10, -4 }, { 136746, 10, -4 }, { 134483, 10, -4 }, { 139168, 10, -4 }, { 102753, 10, -4 }, { 105994, 10, -4 }, { 115717, 10, -4 }, { 112476, 10, -4 }, { 73179, 10, -4 }, { 103048, 10, -4 }, { 57369, 10, -4 }, { 62375, 10, -4 }, { 64019, 10, -4 }, { 132647, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 4352, 10, -3 }, { 3732, 10, -3 }, { 3112, 10, -3 }, { 126552, 10, -4 }, { 134738, 10, -4 }, { 131596, 10, -4 }, { 109144, 10, -4 }, { 100958, 10, -4 }, { 1041, 10, -2 }, { 50837, 10, -4 } }, y { { 32042, 10, -4 }, { 4871, 10, -4 }, { -4559, 10, -4 }, { 396, 10, -4 }, { -13789, 10, -4 }, { 40177, 10, -4 }, { -3963, 10, -3 }, { -28062, 10, -4 }, { 11621, 10, -4 }, { 3531, 10, -4 }, { -13176, 10, -4 }, { -2317, 10, -3 }, { -33115, 10, -4 }, { -19102, 10, -4 }, { -38993, 10, -4 }, { -2498, 10, -3 }, { -34926, 10, -4 }, { -17292, 10, -4 }, { -7347, 10, -4 }, { -1469, 10, -4 }, { 8531, 10, -4 }, { 3531, 10, -4 }, { 14409, 10, -4 }, { 10342, 10, -4 }, { -5129, 10, -4 }, { 24354, 10, -4 }, { -10129, 10, -4 }, { -129, 10, -4 }, { -5129, 10, -4 }, { 2918, 10, -4 }, { 4871, 10, -4 }, { -22682, 10, -4 }, { 30232, 10, -4 }, { 16219, 10, -4 }, { -15129, 10, -4 }, { 26165, 10, -4 }, { -129, 10, -4 }, { -10129, 10, -4 }, { 14871, 10, -4 }, { -30125, 10, -4 }, { -3671, 10, -4 }, { 44245, 10, -4 }, { -25692, 10, -4 }, { -31406, 10, -4 }, { -38688, 10, -4 }, { -14796, 10, -4 }, { -13962, 10, -4 }, { -433, 10, -2 }, { -44133, 10, -4 }, { -26689, 10, -4 }, { -19408, 10, -4 }, { -40941, 10, -4 }, { -34493, 10, -4 }, { -15583, 10, -4 }, { -22864, 10, -4 }, { -9056, 10, -4 }, { -1774, 10, -4 }, { 89, 10, -2 }, { 26876, 10, -4 }, { 8811, 10, -4 }, { -27561, 10, -4 }, { -19762, 10, -4 }, { 13698, 10, -4 }, { -21329, 10, -4 }, { -13229, 10, -4 }, { 14871, 10, -4 }, { 21071, 10, -4 }, { 14871, 10, -4 }, { -9335, 10, -4 }, { -6193, 10, -4 }, { 1993, 10, -4 }, { 49909, 10, -4 }, { 46766, 10, -4 }, { 38581, 10, -4 }, { -44245, 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 }, aid1 { 3, 3, 9, 9, 11, 11, 20, 23, 23, 24, 25, 26, 27, 27, 28, 28, 31, 33, 34, 35, 37 }, aid2 { 20, 22, 21, 22, 25, 27, 21, 24, 26, 34, 30, 33, 28, 35, 30, 31, 37, 36, 36, 38, 38 } } } } } }, 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 { 929, 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 7 }, { 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 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 '00000371F07B3800460000000000000000000000000162C000003060 C000000000005801FC00001E06100800000D0EC1DE2633DFF3CC1608AC0325F27C0082F8A9672F 7909D835BE6FD88E66F3E5BEBB9431286EC113D8E9A7F8C9F09E85004161001B08000A0082C200 361000000000000000'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-[5-chloro-2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(2-cyc lohexylethyl)thiazol-2-yl]carbamoyl]-4-methyl-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-[5-chloro-2-[[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyc lohexylethyl)-2-thiazolyl]amino]-oxomethyl]-4-methyl-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-[5-chloro-2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cycl ohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-4-methylindol-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-[5-chloro-2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cycl ohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-4-methylindol-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-[5-chloranyl-2-[[4-(4-chloranyl-2,5-dimethoxy-phenyl)-5- (2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-4-methyl-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-[5-chloro-2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(2-cyc lohexylethyl)thiazol-2-yl]carbamoyl]-4-methyl-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/C31H33Cl2N3O5S/c1-17-19-13-24(36(16-28(37)38)23(1 9)11-10-21(17)32)30(39)35-31-34-29(20-14-26(41-3)22(33)15-25(20)40-2)27(42-31) 12-9-18-7-5-4-6-8-18/h10-11,13-15,18H,4-9,12,16H2,1-3H3,(H,37,38)(H,34,35,39)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CUUMWIRAPXOFQO-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 { 88, 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 "629.1517977" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H33Cl2N3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "630.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=CC2=C1C=C(N2CC(=O)O)C(=O)NC3=NC(=C(S3)CCC4CCCCC4)C 5=CC(=C(C=C5OC)Cl)OC)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=CC2=C1C=C(N2CC(=O)O)C(=O)NC3=NC(=C(S3)CCC4CCCCC4)C 5=CC(=C(C=C5OC)Cl)OC)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 131, 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 "629.1517977" } }, count { heavy-atom 42, 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 } } }