PC-Compounds ::= { { id { id cid 10189100 }, 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 }, element { 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, 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, 4, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 22, 22, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 30, 31, 31, 32, 32, 32, 33, 33, 34, 34, 36, 36, 37, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42 }, aid2 { 35, 19, 21, 23, 40, 30, 41, 26, 38, 42, 38, 20, 21, 21, 26, 58, 25, 27, 32, 12, 13, 17, 43, 14, 44, 45, 15, 46, 47, 16, 48, 49, 16, 50, 51, 52, 53, 18, 54, 55, 19, 56, 57, 20, 22, 23, 24, 31, 30, 59, 26, 29, 28, 34, 29, 33, 60, 35, 35, 61, 38, 62, 63, 36, 64, 37, 65, 37, 39, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, order { single, single, single, single, single, single, single, double, 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, single, double, single, 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 }, conformers { { x { { 134028, 10, -4 }, { 92157, 10, -4 }, { 99577, 10, -4 }, { 136119, 10, -4 }, { 76279, 10, -4 }, { 54978, 10, -4 }, { 42086, 10, -4 }, { 92157, 10, -4 }, { 76279, 10, -4 }, { 55443, 10, -4 }, { 116803, 10, -4 }, { 125938, 10, -4 }, { 115757, 10, -4 }, { 134028, 10, -4 }, { 123847, 10, -4 }, { 132983, 10, -4 }, { 108712, 10, -4 }, { 109758, 10, -4 }, { 101667, 10, -4 }, { 101667, 10, -4 }, { 86279, 10, -4 }, { 109758, 10, -4 }, { 108712, 10, -4 }, { 118893, 10, -4 }, { 61279, 10, -4 }, { 71279, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 55443, 10, -4 }, { 126983, 10, -4 }, { 116803, 10, -4 }, { 5855, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 125938, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 51871, 10, -4 }, { 2, 10, 0 }, { 98532, 10, -4 }, { 144209, 10, -4 }, { 48299, 10, -4 }, { 111139, 10, -4 }, { 122471, 10, -4 }, { 130398, 10, -4 }, { 113039, 10, -4 }, { 109797, 10, -4 }, { 136746, 10, -4 }, { 139988, 10, -4 }, { 127314, 10, -4 }, { 119388, 10, -4 }, { 139168, 10, -4 }, { 134483, 10, -4 }, { 105994, 10, -4 }, { 102753, 10, -4 }, { 112476, 10, -4 }, { 115717, 10, -4 }, { 73179, 10, -4 }, { 119541, 10, -4 }, { 57369, 10, -4 }, { 116154, 10, -4 }, { 62375, 10, -4 }, { 64019, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 92366, 10, -4 }, { 97884, 10, -4 }, { 104698, 10, -4 }, { 140565, 10, -4 }, { 149225, 10, -4 }, { 147853, 10, -4 }, { 43685, 10, -4 }, { 44159, 10, -4 }, { 52914, 10, -4 } }, y { { -24471, 10, -4 }, { 1213, 10, -3 }, { -2085, 10, -3 }, { -4581, 10, -4 }, { -1328, 10, -3 }, { -39121, 10, -4 }, { -27554, 10, -4 }, { -405, 10, -3 }, { 404, 10, -3 }, { -12668, 10, -4 }, { 30741, 10, -4 }, { 26674, 10, -4 }, { 40686, 10, -4 }, { 32551, 10, -4 }, { 46564, 10, -4 }, { 42497, 10, -4 }, { 24863, 10, -4 }, { 14918, 10, -4 }, { 904, 10, -3 }, { -96, 10, -3 }, { 404, 10, -3 }, { -6838, 10, -4 }, { -16783, 10, -4 }, { -277, 10, -3 }, { -462, 10, -3 }, { -462, 10, -3 }, { -962, 10, -3 }, { 38, 10, -3 }, { 3427, 10, -4 }, { -8648, 10, -4 }, { -22661, 10, -4 }, { -22173, 10, -4 }, { 538, 10, -3 }, { -1462, 10, -3 }, { -18594, 10, -4 }, { 38, 10, -3 }, { -962, 10, -3 }, { -29616, 10, -4 }, { 538, 10, -3 }, { -30796, 10, -4 }, { -10459, 10, -4 }, { -46564, 10, -4 }, { 33263, 10, -4 }, { 21534, 10, -4 }, { 22367, 10, -4 }, { 46259, 10, -4 }, { 38977, 10, -4 }, { 26979, 10, -4 }, { 3426, 10, -3 }, { 51704, 10, -4 }, { 50871, 10, -4 }, { 42064, 10, -4 }, { 48512, 10, -4 }, { 30436, 10, -4 }, { 23154, 10, -4 }, { 9345, 10, -4 }, { 16627, 10, -4 }, { 9409, 10, -4 }, { 3396, 10, -4 }, { 932, 10, -3 }, { -28827, 10, -4 }, { -27052, 10, -4 }, { -19253, 10, -4 }, { 1158, 10, -3 }, { -2082, 10, -3 }, { -1272, 10, -3 }, { 10749, 10, -4 }, { 848, 10, -3 }, { 1, 10, -3 }, { -30148, 10, -4 }, { -36962, 10, -4 }, { -31444, 10, -4 }, { -15475, 10, -4 }, { -14103, 10, -4 }, { -5443, 10, -4 }, { -42423, 10, -4 }, { -51179, 10, -4 }, { -50705, 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 { 2, 2, 8, 8, 10, 10, 19, 22, 22, 23, 24, 25, 27, 27, 28, 28, 30, 31, 33, 34, 36 }, aid2 { 19, 21, 20, 21, 25, 27, 20, 23, 24, 31, 30, 29, 28, 34, 29, 33, 35, 35, 36, 37, 37 } } } } } }, 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 { 909, 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 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 '00000371F07F3800440000000000000000000000000162C000003060 C000000000005801FC00001E06100000000D0EC1DE2633DFF3CC1408AC0325F27C0082F8A9672F 7909D835BE6FD88E66F3E5BFBB9531286EC113D8E9A7F8C9F09E0D000301000A08001A00060200 141000000000000000'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 "methyl 2-[2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethyl)thiazol-2-yl]ca rbamoyl]-5-methyl-indol-1-yl]acetate" }, { 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]-5-methyl-1-indolyl]acetic acid methyl ester" }, { 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 "methyl 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-y l]carbamoyl]-5-methylindol-1-yl]acetate" }, { 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 "methyl 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-y l]carbamoyl]-5-methylindol-1-yl]acetate" }, { 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 "methyl 2-[2-[[4-(4-chloranyl-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethyl)-1,3-thiazol -2-yl]carbamoyl]-5-methyl-indol-1-yl]ethanoate" }, { 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]-5-methyl-indol-1-yl]acetic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C32H36ClN3O5S/c1-19-10-12-24-21(14-19)15-25(36(24 )18-29(37)41-4)31(38)35-32-34-30(22-16-27(40-3)23(33)17-26(22)39-2)28(42-32)13 -11-20-8-6-5-7-9-20/h10,12,14-17,20H,5-9,11,13,18H2,1-4H3,(H,34,35,38)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VKJWBWCBVYASTC-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 { 85, 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 "609.2064201" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C32H36ClN3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "610.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(C=C1)N(C(=C2)C(=O)NC3=NC(=C(S3)CCC4CCCCC4)C5=CC( =C(C=C5OC)Cl)OC)CC(=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 "CC1=CC2=C(C=C1)N(C(=C2)C(=O)NC3=NC(=C(S3)CCC4CCCCC4)C5=CC( =C(C=C5OC)Cl)OC)CC(=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 { 12, 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 "609.2064201" } }, 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 } } }