PC-Compounds ::= { { id { id cid 9809729 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 24, 24, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 32, 33, 33, 34, 34, 34, 36, 36, 37, 38, 38, 41, 41, 41, 42, 42, 42 }, aid2 { 35, 37, 39, 21, 23, 25, 41, 32, 42, 28, 40, 72, 40, 22, 23, 23, 28, 58, 27, 29, 34, 14, 15, 19, 43, 16, 44, 45, 17, 46, 47, 18, 48, 49, 18, 50, 51, 52, 53, 20, 54, 55, 21, 56, 57, 22, 24, 25, 26, 33, 32, 59, 28, 31, 30, 36, 31, 37, 60, 35, 35, 61, 40, 62, 63, 38, 64, 39, 39, 65, 66, 67, 68, 69, 70, 71 }, order { single, 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, single, double, 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 { { 134028, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 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 }, { 125938, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 51871, 10, -4 }, { 98532, 10, -4 }, { 144209, 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 }, { 23291, 10, -4 }, { 92366, 10, -4 }, { 97884, 10, -4 }, { 104698, 10, -4 }, { 140565, 10, -4 }, { 149225, 10, -4 }, { 147853, 10, -4 }, { 50837, 10, -4 } }, y { { -25886, 10, -4 }, { 13966, 10, -4 }, { 3966, 10, -4 }, { 10716, 10, -4 }, { -22265, 10, -4 }, { -5995, 10, -4 }, { -14695, 10, -4 }, { -40535, 10, -4 }, { -28968, 10, -4 }, { -5464, 10, -4 }, { 2626, 10, -4 }, { -14082, 10, -4 }, { 29327, 10, -4 }, { 25259, 10, -4 }, { 39272, 10, -4 }, { 31137, 10, -4 }, { 4515, 10, -3 }, { 41082, 10, -4 }, { 23449, 10, -4 }, { 13504, 10, -4 }, { 7626, 10, -4 }, { -2374, 10, -4 }, { 2626, 10, -4 }, { -8252, 10, -4 }, { -18197, 10, -4 }, { -4185, 10, -4 }, { -6034, 10, -4 }, { -6034, 10, -4 }, { -11034, 10, -4 }, { -1034, 10, -4 }, { 2013, 10, -4 }, { -10062, 10, -4 }, { -24075, 10, -4 }, { -23587, 10, -4 }, { -20008, 10, -4 }, { -16034, 10, -4 }, { 3966, 10, -4 }, { -11034, 10, -4 }, { -1034, 10, -4 }, { -3103, 10, -3 }, { -3221, 10, -3 }, { -11873, 10, -4 }, { 31848, 10, -4 }, { 20119, 10, -4 }, { 20952, 10, -4 }, { 44844, 10, -4 }, { 37563, 10, -4 }, { 25565, 10, -4 }, { 32846, 10, -4 }, { 5029, 10, -3 }, { 49457, 10, -4 }, { 4065, 10, -3 }, { 47098, 10, -4 }, { 29021, 10, -4 }, { 2174, 10, -3 }, { 7931, 10, -4 }, { 15213, 10, -4 }, { 7995, 10, -4 }, { 1981, 10, -4 }, { 7906, 10, -4 }, { -30241, 10, -4 }, { -28466, 10, -4 }, { -20667, 10, -4 }, { -22234, 10, -4 }, { -14134, 10, -4 }, { -31562, 10, -4 }, { -38376, 10, -4 }, { -32858, 10, -4 }, { -16889, 10, -4 }, { -15517, 10, -4 }, { -6857, 10, -4 }, { -4515, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 10, 10, 12, 12, 21, 24, 24, 25, 26, 27, 29, 29, 30, 30, 32, 33, 36, 37, 38 }, aid2 { 21, 23, 22, 23, 27, 29, 22, 25, 26, 33, 32, 31, 30, 36, 31, 37, 35, 35, 38, 39, 39 } } } } } }, 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 { 933, 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 7909DA75BE6FD88E66F3E5BEBB9431286EC113D8E9A7F8C9F09E05004121020B08040A00824204 161008000000000000'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-[4,5-dichloro-2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(2 -cyclohexylethyl)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-[4,5-dichloro-2-[[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2 -cyclohexylethyl)-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-[4,5-dichloro-2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2- cyclohexylethyl)-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-[4,5-dichloro-2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2- cyclohexylethyl)-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-[4,5-bis(chloranyl)-2-[[4-(4-chloranyl-2,5-dimethoxy-phe nyl)-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-[4,5-dichloro-2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(2 -cyclohexylethyl)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/C30H30Cl3N3O5S/c1-40-23-14-20(32)24(41-2)13-18(23 )28-25(11-8-16-6-4-3-5-7-16)42-30(34-28)35-29(39)22-12-17-21(36(22)15-26(37)38 )10-9-19(31)27(17)33/h9-10,12-14,16H,3-8,11,15H2,1-2H3,(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 "SXINCQCTZSUDRH-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 { 91, 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 "649.097175" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H30Cl3N3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "651.0" }, { 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(= C4Cl)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(= C4Cl)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 "649.097175" } }, 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 } } }