PC-Compounds ::= { { id { id cid 9960850 }, 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, 37, 37, 38, 39, 39, 39, 41, 41, 41, 42, 42, 42 }, aid2 { 35, 36, 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, 38, 64, 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, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, 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 { { 23661, 10, -4 }, { 125368, 10, -4 }, { 83497, 10, -4 }, { 90917, 10, -4 }, { 67619, 10, -4 }, { 127458, 10, -4 }, { 55271, 10, -4 }, { 38322, 10, -4 }, { 83497, 10, -4 }, { 67619, 10, -4 }, { 46783, 10, -4 }, { 108142, 10, -4 }, { 117278, 10, -4 }, { 107097, 10, -4 }, { 125368, 10, -4 }, { 115187, 10, -4 }, { 124323, 10, -4 }, { 100052, 10, -4 }, { 101097, 10, -4 }, { 93007, 10, -4 }, { 93007, 10, -4 }, { 77619, 10, -4 }, { 101097, 10, -4 }, { 100052, 10, -4 }, { 52619, 10, -4 }, { 110233, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 62619, 10, -4 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 49889, 10, -4 }, { 118323, 10, -4 }, { 108142, 10, -4 }, { 2866, 10, -3 }, { 117278, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 47827, 10, -4 }, { 89871, 10, -4 }, { 135549, 10, -4 }, { 10879, 10, -3 }, { 113811, 10, -4 }, { 121738, 10, -4 }, { 104379, 10, -4 }, { 101137, 10, -4 }, { 128086, 10, -4 }, { 131328, 10, -4 }, { 118654, 10, -4 }, { 110727, 10, -4 }, { 130507, 10, -4 }, { 125823, 10, -4 }, { 97334, 10, -4 }, { 94092, 10, -4 }, { 103815, 10, -4 }, { 107057, 10, -4 }, { 64519, 10, -4 }, { 110881, 10, -4 }, { 48709, 10, -4 }, { 55153, 10, -4 }, { 43698, 10, -4 }, { 107494, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 83705, 10, -4 }, { 89223, 10, -4 }, { 96037, 10, -4 }, { 131904, 10, -4 }, { 140565, 10, -4 }, { 139193, 10, -4 }, { 61163, 10, -4 } }, y { { -27245, 10, -4 }, { -28435, 10, -4 }, { 8166, 10, -4 }, { -24814, 10, -4 }, { -17244, 10, -4 }, { -8545, 10, -4 }, { -426, 10, -2 }, { -39028, 10, -4 }, { -8014, 10, -4 }, { 76, 10, -4 }, { -16632, 10, -4 }, { 26777, 10, -4 }, { 2271, 10, -3 }, { 36722, 10, -4 }, { 28587, 10, -4 }, { 426, 10, -2 }, { 38533, 10, -4 }, { 20899, 10, -4 }, { 10954, 10, -4 }, { 5076, 10, -4 }, { -4924, 10, -4 }, { 76, 10, -4 }, { -10802, 10, -4 }, { -20747, 10, -4 }, { -8584, 10, -4 }, { -6734, 10, -4 }, { -13584, 10, -4 }, { -3584, 10, -4 }, { -8584, 10, -4 }, { -537, 10, -4 }, { 1416, 10, -4 }, { -26137, 10, -4 }, { -12612, 10, -4 }, { -26625, 10, -4 }, { -18584, 10, -4 }, { -22558, 10, -4 }, { -3584, 10, -4 }, { -13584, 10, -4 }, { 11416, 10, -4 }, { -35922, 10, -4 }, { -3476, 10, -3 }, { -14423, 10, -4 }, { 20611, 10, -4 }, { 1757, 10, -3 }, { 18403, 10, -4 }, { 42295, 10, -4 }, { 35013, 10, -4 }, { 23015, 10, -4 }, { 30296, 10, -4 }, { 4774, 10, -3 }, { 46907, 10, -4 }, { 381, 10, -2 }, { 44549, 10, -4 }, { 26472, 10, -4 }, { 1919, 10, -3 }, { 5381, 10, -4 }, { 12663, 10, -4 }, { 5445, 10, -4 }, { -568, 10, -4 }, { 5356, 10, -4 }, { -29413, 10, -4 }, { -26472, 10, -4 }, { -32791, 10, -4 }, { -484, 10, -4 }, { -16684, 10, -4 }, { 11416, 10, -4 }, { 17616, 10, -4 }, { 11416, 10, -4 }, { -34112, 10, -4 }, { -40926, 10, -4 }, { -35408, 10, -4 }, { -19439, 10, -4 }, { -18067, 10, -4 }, { -9407, 10, -4 }, { -40674, 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 7909D835BE6FD88E66F3E5BFBBD431286EC113D8E9A7F8C9F09E85000161001A08100A0002C200 341020000000000000'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-[7-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-[7-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-[7-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-[7-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-[7-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-[7-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/c1-17-9-11-21(32)29-19(17)13-23(36 (29)16-27(37)38)30(39)35-31-34-28(20-14-25(41-3)22(33)15-24(20)40-2)26(42-31)1 2-10-18-7-5-4-6-8-18/h9,11,13-15,18H,4-8,10,12,16H2,1-3H3,(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 "IKZBMDGXMKKSFD-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=C2C=C(N(C2=C(C=C1)Cl)CC(=O)O)C(=O)NC3=NC(=C(S3)CCC4CCC CC4)C5=CC(=C(C=C5OC)Cl)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C2C=C(N(C2=C(C=C1)Cl)CC(=O)O)C(=O)NC3=NC(=C(S3)CCC4CCC CC4)C5=CC(=C(C=C5OC)Cl)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 { 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 } } }