PC-Compounds ::= { { id { id cid 22612578 }, 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, 81, 82, 83, 84 }, 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, 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, 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, 16, 17, 17, 18, 19, 19, 19, 20, 22, 22, 23, 24, 24, 25, 25, 27, 27, 27, 28, 28, 29, 29, 29, 30, 31, 31, 32, 32, 33, 34, 34, 34, 36, 36, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 41, 42, 42, 42, 43, 43, 43 }, aid2 { 35, 18, 21, 23, 42, 30, 43, 26, 44, 84, 44, 20, 21, 21, 26, 60, 25, 27, 28, 12, 13, 14, 45, 15, 46, 47, 16, 48, 49, 18, 19, 50, 17, 51, 52, 17, 53, 54, 55, 56, 20, 57, 58, 59, 22, 23, 24, 31, 30, 61, 26, 33, 29, 62, 63, 32, 37, 34, 64, 65, 35, 35, 66, 33, 38, 67, 36, 68, 69, 39, 70, 71, 40, 72, 41, 73, 44, 74, 75, 41, 76, 77, 78, 79, 80, 81, 82, 83 }, 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, double, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 11, top 18, bottom 19, below 50, 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, 81, 82, 83, 84 }, conformers { { x { { 125368, 10, -4 }, { 83497, 10, -4 }, { 90917, 10, -4 }, { 127458, 10, -4 }, { 67619, 10, -4 }, { 39174, 10, -4 }, { 26282, 10, -4 }, { 83497, 10, -4 }, { 67619, 10, -4 }, { 46783, 10, -4 }, { 100052, 10, -4 }, { 90917, 10, -4 }, { 108142, 10, -4 }, { 101097, 10, -4 }, { 89871, 10, -4 }, { 107097, 10, -4 }, { 97962, 10, -4 }, { 93007, 10, -4 }, { 110233, 10, -4 }, { 93007, 10, -4 }, { 77619, 10, -4 }, { 101097, 10, -4 }, { 100052, 10, -4 }, { 110233, 10, -4 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 49889, 10, -4 }, { 3732, 10, -3 }, { 43211, 10, -4 }, { 118323, 10, -4 }, { 108142, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 46318, 10, -4 }, { 117278, 10, -4 }, { 39639, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 42746, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 89871, 10, -4 }, { 135549, 10, -4 }, { 36067, 10, -4 }, { 105716, 10, -4 }, { 89417, 10, -4 }, { 84732, 10, -4 }, { 114102, 10, -4 }, { 11086, 10, -3 }, { 101745, 10, -4 }, { 83912, 10, -4 }, { 87154, 10, -4 }, { 108597, 10, -4 }, { 113282, 10, -4 }, { 93502, 10, -4 }, { 101429, 10, -4 }, { 112755, 10, -4 }, { 115897, 10, -4 }, { 107711, 10, -4 }, { 64519, 10, -4 }, { 110881, 10, -4 }, { 53715, 10, -4 }, { 55359, 10, -4 }, { 39385, 10, -4 }, { 37742, 10, -4 }, { 107494, 10, -4 }, { 48709, 10, -4 }, { 50143, 10, -4 }, { 51787, 10, -4 }, { 35814, 10, -4 }, { 3417, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 46571, 10, -4 }, { 48215, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 96037, 10, -4 }, { 89223, 10, -4 }, { 83705, 10, -4 }, { 139193, 10, -4 }, { 140565, 10, -4 }, { 131904, 10, -4 }, { 35033, 10, -4 } }, y { { 5193, 10, -3 }, { 15328, 10, -4 }, { 48309, 10, -4 }, { 32039, 10, -4 }, { 6098, 10, -4 }, { -53639, 10, -4 }, { -42072, 10, -4 }, { 31508, 10, -4 }, { 23418, 10, -4 }, { 6711, 10, -4 }, { 2595, 10, -4 }, { -1472, 10, -4 }, { -3283, 10, -4 }, { 1254, 10, -3 }, { -11417, 10, -4 }, { -13228, 10, -4 }, { -17295, 10, -4 }, { 18418, 10, -4 }, { 16608, 10, -4 }, { 28418, 10, -4 }, { 23418, 10, -4 }, { 34296, 10, -4 }, { 44241, 10, -4 }, { 30229, 10, -4 }, { 14758, 10, -4 }, { 14758, 10, -4 }, { -2795, 10, -4 }, { 9758, 10, -4 }, { -10238, 10, -4 }, { 36107, 10, -4 }, { 50119, 10, -4 }, { 19758, 10, -4 }, { 22805, 10, -4 }, { -19743, 10, -4 }, { 46052, 10, -4 }, { -27186, 10, -4 }, { 4758, 10, -4 }, { 24758, 10, -4 }, { -36691, 10, -4 }, { 9758, 10, -4 }, { 19758, 10, -4 }, { 58254, 10, -4 }, { 37917, 10, -4 }, { -44134, 10, -4 }, { 5117, 10, -4 }, { 4544, 10, -4 }, { -1905, 10, -4 }, { -4992, 10, -4 }, { 229, 10, -3 }, { 18706, 10, -4 }, { -9708, 10, -4 }, { -1699, 10, -3 }, { -19244, 10, -4 }, { -12795, 10, -4 }, { -21602, 10, -4 }, { -22435, 10, -4 }, { 10944, 10, -4 }, { 1913, 10, -3 }, { 22272, 10, -4 }, { 28788, 10, -4 }, { 24063, 10, -4 }, { -7674, 10, -4 }, { 126, 10, -4 }, { -5359, 10, -4 }, { -13158, 10, -4 }, { 56285, 10, -4 }, { 28698, 10, -4 }, { -24622, 10, -4 }, { -16823, 10, -4 }, { -22307, 10, -4 }, { -30106, 10, -4 }, { -1442, 10, -4 }, { 30958, 10, -4 }, { -4157, 10, -3 }, { -33771, 10, -4 }, { 6658, 10, -4 }, { 22858, 10, -4 }, { 58902, 10, -4 }, { 6442, 10, -3 }, { 57606, 10, -4 }, { 32901, 10, -4 }, { 41561, 10, -4 }, { 42933, 10, -4 }, { -58254, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 8, 8, 10, 10, 14, 18, 22, 22, 23, 24, 25, 28, 28, 30, 31, 32, 32, 37, 38, 40 }, aid2 { 18, 21, 20, 21, 25, 28, 19, 20, 23, 24, 31, 30, 33, 32, 37, 35, 35, 33, 38, 40, 41, 41 } } } } } }, 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 { 941, 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 13 }, { 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 7909D835BE6FD88C66F3E5BFBB9471286EC113C8E9A7F8C9F09E85000101000A08000A00020200 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 "6-[2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(1-cyclohexylet hyl)thiazol-2-yl]carbamoyl]indol-1-yl]hexanoic 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 "6-[2-[[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(1-cyclohexylet hyl)-2-thiazolyl]amino]-oxomethyl]-1-indolyl]hexanoic 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 "6-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(1-cyclohexyleth yl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]hexanoic 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 "6-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(1-cyclohexyleth yl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]hexanoic 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 "6-[2-[[4-(4-chloranyl-2,5-dimethoxy-phenyl)-5-(1-cyclohexy lethyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]hexanoic 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 "6-[2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(1-cyclohexylet hyl)thiazol-2-yl]carbamoyl]indol-1-yl]hexanoic 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/C34H40ClN3O5S/c1-21(22-12-6-4-7-13-22)32-31(24-19 -29(43-3)25(35)20-28(24)42-2)36-34(44-32)37-33(41)27-18-23-14-9-10-15-26(23)38 (27)17-11-5-8-16-30(39)40/h9-10,14-15,18-22H,4-8,11-13,16-17H2,1-3H3,(H,39,40) (H,36,37,41)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FJVCPESVYDRHGT-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 { 86, 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 "637.2377203" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C34H40ClN3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "638.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1CCCCC1)C2=C(N=C(S2)NC(=O)C3=CC4=CC=CC=C4N3CCCCCC(=O)O )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 "CC(C1CCCCC1)C2=C(N=C(S2)NC(=O)C3=CC4=CC=CC=C4N3CCCCCC(=O)O )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 "637.2377203" } }, count { heavy-atom 44, 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 } } }