PC-Compounds ::= { { id { id cid 9938915 }, 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 }, 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, 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, 5, 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, 28, 28, 29, 29, 30, 31, 32, 32, 33, 33, 33, 35, 36, 36, 37, 37, 38, 40, 40, 40, 41, 41, 41 }, aid2 { 34, 35, 20, 22, 24, 40, 31, 41, 27, 39, 72, 39, 21, 22, 22, 27, 57, 26, 28, 33, 13, 14, 18, 42, 15, 43, 44, 16, 45, 46, 17, 47, 48, 17, 49, 50, 51, 52, 19, 53, 54, 20, 55, 56, 21, 23, 24, 25, 32, 31, 58, 27, 30, 29, 35, 30, 36, 59, 34, 34, 60, 39, 61, 62, 37, 38, 63, 38, 64, 65, 66, 67, 68, 69, 70, 71 }, order { single, 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, double, 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 }, conformers { { x { { 125368, 10, -4 }, { 23661, 10, -4 }, { 83497, 10, -4 }, { 111278, 10, -4 }, { 107097, 10, -4 }, { 67619, 10, -4 }, { 55271, 10, -4 }, { 38322, 10, -4 }, { 83497, 10, -4 }, { 67619, 10, -4 }, { 46783, 10, -4 }, { 108142, 10, -4 }, { 107097, 10, -4 }, { 117278, 10, -4 }, { 115187, 10, -4 }, { 125368, 10, -4 }, { 124323, 10, -4 }, { 100052, 10, -4 }, { 101097, 10, -4 }, { 93007, 10, -4 }, { 93007, 10, -4 }, { 77619, 10, -4 }, { 101097, 10, -4 }, { 110233, 10, -4 }, { 100052, 10, -4 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 108142, 10, -4 }, { 118323, 10, -4 }, { 49889, 10, -4 }, { 117278, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 47827, 10, -4 }, { 120414, 10, -4 }, { 97962, 10, -4 }, { 10879, 10, -3 }, { 101137, 10, -4 }, { 104379, 10, -4 }, { 121738, 10, -4 }, { 113811, 10, -4 }, { 110727, 10, -4 }, { 118654, 10, -4 }, { 131328, 10, -4 }, { 128086, 10, -4 }, { 125823, 10, -4 }, { 130507, 10, -4 }, { 94092, 10, -4 }, { 97334, 10, -4 }, { 107057, 10, -4 }, { 103815, 10, -4 }, { 64519, 10, -4 }, { 94388, 10, -4 }, { 48709, 10, -4 }, { 123987, 10, -4 }, { 55153, 10, -4 }, { 43698, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 117892, 10, -4 }, { 126078, 10, -4 }, { 122935, 10, -4 }, { 100483, 10, -4 }, { 92297, 10, -4 }, { 9544, 10, -3 }, { 53992, 10, -4 } }, y { { 32526, 10, -4 }, { -23306, 10, -4 }, { -4075, 10, -4 }, { 88, 10, -3 }, { 40661, 10, -4 }, { -13306, 10, -4 }, { -38661, 10, -4 }, { -35089, 10, -4 }, { 12105, 10, -4 }, { 4015, 10, -4 }, { -12693, 10, -4 }, { -22686, 10, -4 }, { -32631, 10, -4 }, { -18619, 10, -4 }, { -38509, 10, -4 }, { -24497, 10, -4 }, { -34442, 10, -4 }, { -16808, 10, -4 }, { -6863, 10, -4 }, { -985, 10, -4 }, { 9015, 10, -4 }, { 4015, 10, -4 }, { 14892, 10, -4 }, { 10825, 10, -4 }, { 24838, 10, -4 }, { -4646, 10, -4 }, { -4646, 10, -4 }, { -9646, 10, -4 }, { 354, 10, -4 }, { 3402, 10, -4 }, { 30716, 10, -4 }, { 16703, 10, -4 }, { -22198, 10, -4 }, { 26648, 10, -4 }, { -14646, 10, -4 }, { 5354, 10, -4 }, { -9646, 10, -4 }, { 354, 10, -4 }, { -31983, 10, -4 }, { -3187, 10, -4 }, { 44728, 10, -4 }, { -1652, 10, -3 }, { -30922, 10, -4 }, { -38204, 10, -4 }, { -14312, 10, -4 }, { -13479, 10, -4 }, { -42816, 10, -4 }, { -43649, 10, -4 }, { -26206, 10, -4 }, { -18924, 10, -4 }, { -40458, 10, -4 }, { -34009, 10, -4 }, { -15099, 10, -4 }, { -22381, 10, -4 }, { -8572, 10, -4 }, { -1291, 10, -4 }, { 9384, 10, -4 }, { 2736, 10, -3 }, { 9295, 10, -4 }, { 14181, 10, -4 }, { -25474, 10, -4 }, { -22533, 10, -4 }, { 11554, 10, -4 }, { -12746, 10, -4 }, { 3454, 10, -4 }, { -8851, 10, -4 }, { -5709, 10, -4 }, { 2477, 10, -4 }, { 50392, 10, -4 }, { 4725, 10, -3 }, { 39064, 10, -4 }, { -44728, 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, 28, 28, 29, 29, 31, 32, 35, 36, 37 }, aid2 { 20, 22, 21, 22, 26, 28, 21, 24, 25, 32, 31, 30, 29, 35, 30, 36, 34, 34, 37, 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 { 898, 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 '00000371E07B3800460000000000000000000000000162C000003060 C000000000005801FC00001E06100800000D0EC1DE2633DFF3CC1608AC0325F27C0082F8A9672F 7909D835BE6FD88E66F3E5BFBBD431286EC113D8E9A7F8C9F09E05000121000A08100A00024200 141020000000000000'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]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]-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]indol-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]indol-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]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]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/C30H31Cl2N3O5S/c1-39-23-15-21(32)24(40-2)14-19(23 )27-25(12-11-17-7-4-3-5-8-17)41-30(33-27)34-29(38)22-13-18-9-6-10-20(31)28(18) 35(22)16-26(36)37/h6,9-10,13-15,17H,3-5,7-8,11-12,16H2,1-2H3,(H,36,37)(H,33,34 ,38)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CYTJILBIJYVNEO-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 "615.1361477" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H31Cl2N3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "616.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=C(C=C1C2=C(SC(=N2)NC(=O)C3=CC4=C(N3CC(=O)O)C(=CC= C4)Cl)CCC5CCCCC5)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 "COC1=CC(=C(C=C1C2=C(SC(=N2)NC(=O)C3=CC4=C(N3CC(=O)O)C(=CC= C4)Cl)CCC5CCCCC5)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 "615.1361477" } }, count { heavy-atom 41, 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 } } }