PC-Compounds ::= { { id { id cid 69840764 }, 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 }, element { s, s, f, f, f, o, o, o, 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, 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, 9, 9, 10, 10, 10, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 12, 16, 17, 21, 30, 30, 30, 28, 32, 33, 57, 33, 11, 16, 11, 14, 15, 34, 12, 13, 17, 35, 36, 37, 38, 39, 40, 41, 42, 18, 43, 44, 19, 20, 23, 45, 24, 46, 25, 27, 23, 24, 30, 47, 48, 26, 49, 28, 31, 29, 50, 29, 51, 52, 53, 54, 33, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 48913, 10, -4 }, { 67524, 10, -4 }, { 40823, 10, -4 }, { 30823, 10, -4 }, { 50823, 10, -4 }, { 107305, 10, -4 }, { 125385, 10, -4 }, { 127195, 10, -4 }, { 32733, 10, -4 }, { 29945, 10, -4 }, { 35823, 10, -4 }, { 45823, 10, -4 }, { 51701, 10, -4 }, { 2, 10, 0 }, { 34013, 10, -4 }, { 40823, 10, -4 }, { 61646, 10, -4 }, { 40823, 10, -4 }, { 32163, 10, -4 }, { 49483, 10, -4 }, { 77469, 10, -4 }, { 40823, 10, -4 }, { 32163, 10, -4 }, { 49483, 10, -4 }, { 83347, 10, -4 }, { 93292, 10, -4 }, { 81537, 10, -4 }, { 9736, 10, -3 }, { 91482, 10, -4 }, { 40823, 10, -4 }, { 9917, 10, -3 }, { 111372, 10, -4 }, { 121317, 10, -4 }, { 27424, 10, -4 }, { 5341, 10, -3 }, { 46128, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 }, { 39677, 10, -4 }, { 36534, 10, -4 }, { 28349, 10, -4 }, { 59937, 10, -4 }, { 67219, 10, -4 }, { 26794, 10, -4 }, { 54853, 10, -4 }, { 26794, 10, -4 }, { 54853, 10, -4 }, { 80825, 10, -4 }, { 77892, 10, -4 }, { 94004, 10, -4 }, { 104186, 10, -4 }, { 102814, 10, -4 }, { 94154, 10, -4 }, { 105356, 10, -4 }, { 111805, 10, -4 }, { 131551, 10, -4 } }, y { { 8571, 10, -4 }, { 33217, 10, -4 }, { -47307, 10, -4 }, { -37307, 10, -4 }, { -37307, 10, -4 }, { 29036, 10, -4 }, { 972, 10, -3 }, { 26945, 10, -4 }, { 8571, 10, -4 }, { 26172, 10, -4 }, { 18082, 10, -4 }, { 18082, 10, -4 }, { 26172, 10, -4 }, { 25127, 10, -4 }, { 35307, 10, -4 }, { 2693, 10, -4 }, { 25127, 10, -4 }, { -7307, 10, -4 }, { -12307, 10, -4 }, { -12307, 10, -4 }, { 32172, 10, -4 }, { -27307, 10, -4 }, { -22307, 10, -4 }, { -22307, 10, -4 }, { 40262, 10, -4 }, { 39216, 10, -4 }, { 23036, 10, -4 }, { 30081, 10, -4 }, { 21991, 10, -4 }, { -37307, 10, -4 }, { 47307, 10, -4 }, { 199, 10, -2 }, { 18855, 10, -4 }, { 20508, 10, -4 }, { 32132, 10, -4 }, { 2889, 10, -3 }, { 31293, 10, -4 }, { 24479, 10, -4 }, { 18961, 10, -4 }, { 32786, 10, -4 }, { 40971, 10, -4 }, { 37829, 10, -4 }, { 19167, 10, -4 }, { 22409, 10, -4 }, { -9207, 10, -4 }, { -9207, 10, -4 }, { -25407, 10, -4 }, { -25407, 10, -4 }, { 45926, 10, -4 }, { 1802, 10, -3 }, { 16327, 10, -4 }, { 43662, 10, -4 }, { 52322, 10, -4 }, { 50951, 10, -4 }, { 184, 10, -2 }, { 13715, 10, -4 }, { 9071, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 9, 9, 11, 18, 18, 19, 20, 21, 21, 22, 22, 25, 26, 27, 28 }, aid2 { 12, 16, 11, 16, 12, 19, 20, 23, 24, 25, 27, 23, 24, 26, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 629, 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 9 }, { 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 9 }, { 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 '00000371E07A31806000000000000000000000000001600000003060 0000000000000001D000001F04000800000D0CA5DE12B28F92081608AC0324F24C0282F8A06128 3808983C764C980D26A2E4B11F863828E4C011EBE80790C0200E40800080000800008100010000 100000000000000000'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-[2-[4-isopropyl-2-[4-(trifluoromethyl)phenyl]thiazol- 5-yl]ethylsulfanyl]-2-methyl-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 "2021.05.07" }, value sval "2-[2-methyl-4-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phen yl]-5-thiazolyl]ethylthio]phenoxy]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-[2-methyl-4-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phen yl]-1,3-thiazol-5-yl]ethylsulfanyl]phenoxy]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-[2-methyl-4-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phen yl]-1,3-thiazol-5-yl]ethylsulfanyl]phenoxy]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-[2-methyl-4-[2-[4-propan-2-yl-2-[4-(trifluoromethyl)phen yl]-1,3-thiazol-5-yl]ethylsulfanyl]phenoxy]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-[2-[4-isopropyl-2-[4-(trifluoromethyl)phenyl]thiazol- 5-yl]ethylthio]-2-methyl-phenoxy]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/C24H24F3NO3S2/c1-14(2)22-20(33-23(28-22)16-4-6-17 (7-5-16)24(25,26)27)10-11-32-18-8-9-19(15(3)12-18)31-13-21(29)30/h4-9,12,14H,1 0-11,13H2,1-3H3,(H,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OBXKIAWPPCPKDY-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 { 71, 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 "495.11497046" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H24F3NO3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "495.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=CC(=C1)SCCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)C(C)C) OCC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=CC(=C1)SCCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)C(C)C) 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 "2021.05.07" }, value fval { 113, 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 "495.11497046" } }, count { heavy-atom 33, 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 } } }