PC-Compounds ::= { { id { id cid 10233356 }, 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 }, element { s, s, f, f, f, 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, 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, 1, 2, 2, 3, 4, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 38, 39, 39, 39, 40, 40, 40, 41, 43, 43, 43, 44, 44, 44 }, aid2 { 20, 24, 23, 31, 42, 42, 42, 27, 40, 38, 44, 45, 79, 45, 13, 14, 17, 15, 16, 18, 19, 24, 15, 46, 47, 16, 48, 49, 50, 51, 52, 53, 19, 54, 55, 21, 22, 20, 23, 25, 56, 26, 57, 58, 59, 28, 27, 60, 27, 61, 29, 30, 33, 62, 34, 63, 32, 37, 35, 64, 36, 65, 36, 66, 38, 39, 42, 41, 67, 41, 43, 68, 69, 70, 71, 72, 73, 74, 75, 76, 45, 77, 78 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, double, 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, 79 }, conformers { { x { { 114462, 10, -4 }, { 127195, 10, -4 }, { 106372, 10, -4 }, { 96372, 10, -4 }, { 116372, 10, -4 }, { 25878, 10, -4 }, { 150707, 10, -4 }, { 176475, 10, -4 }, { 162462, 10, -4 }, { 85549, 10, -4 }, { 65659, 10, -4 }, { 98282, 10, -4 }, { 81482, 10, -4 }, { 79671, 10, -4 }, { 71537, 10, -4 }, { 69726, 10, -4 }, { 95494, 10, -4 }, { 55714, 10, -4 }, { 101372, 10, -4 }, { 111372, 10, -4 }, { 49836, 10, -4 }, { 51646, 10, -4 }, { 11725, 10, -3 }, { 106372, 10, -4 }, { 3989, 10, -3 }, { 41701, 10, -4 }, { 35823, 10, -4 }, { 106372, 10, -4 }, { 97712, 10, -4 }, { 115032, 10, -4 }, { 133073, 10, -4 }, { 129006, 10, -4 }, { 97712, 10, -4 }, { 115032, 10, -4 }, { 134884, 10, -4 }, { 106372, 10, -4 }, { 143018, 10, -4 }, { 144829, 10, -4 }, { 130816, 10, -4 }, { 2, 10, 0 }, { 148896, 10, -4 }, { 106372, 10, -4 }, { 136694, 10, -4 }, { 160652, 10, -4 }, { 16653, 10, -3 }, { 81049, 10, -4 }, { 87498, 10, -4 }, { 85244, 10, -4 }, { 77962, 10, -4 }, { 65964, 10, -4 }, { 73246, 10, -4 }, { 70159, 10, -4 }, { 6371, 10, -3 }, { 101067, 10, -4 }, { 93785, 10, -4 }, { 52357, 10, -4 }, { 5529, 10, -3 }, { 118959, 10, -4 }, { 111678, 10, -4 }, { 36246, 10, -4 }, { 39179, 10, -4 }, { 92343, 10, -4 }, { 120402, 10, -4 }, { 12284, 10, -3 }, { 92343, 10, -4 }, { 120402, 10, -4 }, { 14554, 10, -3 }, { 126509, 10, -4 }, { 125676, 10, -4 }, { 25016, 10, -4 }, { 16356, 10, -4 }, { 14984, 10, -4 }, { 155062, 10, -4 }, { 14171, 10, -3 }, { 140338, 10, -4 }, { 131678, 10, -4 }, { 158943, 10, -4 }, { 166224, 10, -4 }, { 180119, 10, -4 } }, y { { -4609, 10, -4 }, { 11946, 10, -4 }, { -60487, 10, -4 }, { -50487, 10, -4 }, { -50487, 10, -4 }, { 5674, 10, -4 }, { 44307, 10, -4 }, { 50306, 10, -4 }, { 60487, 10, -4 }, { 11946, 10, -4 }, { 9856, 10, -4 }, { -4609, 10, -4 }, { 2811, 10, -4 }, { 20036, 10, -4 }, { 1765, 10, -4 }, { 18991, 10, -4 }, { 12991, 10, -4 }, { 881, 10, -3 }, { 4901, 10, -4 }, { 4901, 10, -4 }, { 169, 10, -2 }, { -325, 10, -4 }, { 12991, 10, -4 }, { -10487, 10, -4 }, { 15855, 10, -4 }, { -137, 10, -3 }, { 672, 10, -3 }, { -20487, 10, -4 }, { -25487, 10, -4 }, { -25487, 10, -4 }, { 20036, 10, -4 }, { 29172, 10, -4 }, { -35487, 10, -4 }, { -35487, 10, -4 }, { 37262, 10, -4 }, { -40487, 10, -4 }, { 18991, 10, -4 }, { 36217, 10, -4 }, { 46397, 10, -4 }, { 13765, 10, -4 }, { 27081, 10, -4 }, { -50487, 10, -4 }, { 54488, 10, -4 }, { 43262, 10, -4 }, { 51352, 10, -4 }, { -3374, 10, -4 }, { 1311, 10, -4 }, { 22754, 10, -4 }, { 25996, 10, -4 }, { -952, 10, -4 }, { -4194, 10, -4 }, { 25176, 10, -4 }, { 20491, 10, -4 }, { 15709, 10, -4 }, { 18951, 10, -4 }, { 22564, 10, -4 }, { -5341, 10, -4 }, { 18951, 10, -4 }, { 15709, 10, -4 }, { 20871, 10, -4 }, { -7034, 10, -4 }, { -22387, 10, -4 }, { -22387, 10, -4 }, { 2982, 10, -3 }, { -38587, 10, -4 }, { -38587, 10, -4 }, { 13327, 10, -4 }, { 50857, 10, -4 }, { 4293, 10, -3 }, { 17409, 10, -4 }, { 1878, 10, -3 }, { 1012, 10, -3 }, { 26433, 10, -4 }, { 50843, 10, -4 }, { 59504, 10, -4 }, { 58132, 10, -4 }, { 37302, 10, -4 }, { 40544, 10, -4 }, { 55322, 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, aromatic, aromatic }, aid1 { 1, 1, 12, 12, 18, 18, 19, 21, 22, 25, 26, 28, 28, 29, 30, 31, 31, 32, 33, 34, 35, 37, 38 }, aid2 { 20, 24, 19, 24, 21, 22, 20, 25, 26, 27, 27, 29, 30, 33, 34, 32, 37, 35, 36, 36, 38, 41, 41 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 912, 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 "2021.10.14" }, value ival 12 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 12 }, { 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 "2021.10.14" }, value binary '00000371F07F39806000000000000000000000000001600000003C60 C100000000000001D400001F04000800000C0CE5DE16B2CF93081608AC0324F24C0282F8A0612A 3808983C7E6C980D66A2E4B19F963828E4C011EBE807B0C0A00E40C00080000800008180010000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[2-ethyl-4-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methy l]-2-[4-(trifluoromethyl)phenyl]thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[2-ethyl-4-[[4-[[4-(4-methoxyphenyl)-1-piperazinyl]methy l]-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]methylthio]phenoxy]acetic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[2-ethyl-4-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methy l]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]aceti c acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[2-ethyl-4-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methy l]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]aceti c acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[2-ethyl-4-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methy l]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]ethan oic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[2-ethyl-4-[[4-[[4-(4-methoxyphenyl)piperazino]methyl]-2 -[4-(trifluoromethyl)phenyl]thiazol-5-yl]methylthio]phenoxy]acetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C33H34F3N3O4S2/c1-3-22-18-27(12-13-29(22)43-20-31 (40)41)44-21-30-28(37-32(45-30)23-4-6-24(7-5-23)33(34,35)36)19-38-14-16-39(17- 15-38)25-8-10-26(42-2)11-9-25/h4-13,18H,3,14-17,19-21H2,1-2H3,(H,40,41)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CESIUPFUCGHEPP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 51, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "657.19428341" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C33H34F3N3O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "657.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)CN4CCN (CC4)C5=CC=C(C=C5)OC)OCC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)CN4CCN (CC4)C5=CC=C(C=C5)OC)OCC(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 129, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "657.19428341" } }, count { heavy-atom 45, 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 } } }