PC-Compounds ::= { { id { id cid 69840310 }, 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 }, 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, 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, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30, 31, 32, 33, 34, 34, 34, 36, 36, 36 }, aid2 { 11, 15, 12, 20, 35, 35, 35, 29, 36, 37, 61, 37, 14, 15, 11, 12, 13, 38, 14, 39, 40, 16, 17, 18, 19, 21, 41, 22, 42, 43, 44, 45, 25, 26, 24, 28, 23, 46, 23, 47, 48, 27, 49, 31, 50, 32, 51, 29, 34, 33, 52, 33, 31, 32, 35, 53, 54, 55, 56, 57, 58, 37, 59, 60 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 13, below 38, 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 }, conformers { { x { { 43427, 10, -4 }, { 48025, 10, -4 }, { 35337, 10, -4 }, { 25337, 10, -4 }, { 45337, 10, -4 }, { 31756, 10, -4 }, { 39444, 10, -4 }, { 23621, 10, -4 }, { 27247, 10, -4 }, { 46215, 10, -4 }, { 40337, 10, -4 }, { 42147, 10, -4 }, { 5616, 10, -3 }, { 30337, 10, -4 }, { 35337, 10, -4 }, { 62038, 10, -4 }, { 60227, 10, -4 }, { 24459, 10, -4 }, { 35337, 10, -4 }, { 43958, 10, -4 }, { 71983, 10, -4 }, { 70172, 10, -4 }, { 7605, 10, -3 }, { 34013, 10, -4 }, { 43997, 10, -4 }, { 26677, 10, -4 }, { 29945, 10, -4 }, { 49836, 10, -4 }, { 35823, 10, -4 }, { 35337, 10, -4 }, { 43997, 10, -4 }, { 26677, 10, -4 }, { 45768, 10, -4 }, { 2, 10, 0 }, { 35337, 10, -4 }, { 37634, 10, -4 }, { 33566, 10, -4 }, { 49859, 10, -4 }, { 3784, 10, -3 }, { 37007, 10, -4 }, { 59516, 10, -4 }, { 56583, 10, -4 }, { 29475, 10, -4 }, { 20815, 10, -4 }, { 19443, 10, -4 }, { 75627, 10, -4 }, { 72694, 10, -4 }, { 82216, 10, -4 }, { 30368, 10, -4 }, { 49366, 10, -4 }, { 21307, 10, -4 }, { 56002, 10, -4 }, { 49366, 10, -4 }, { 21307, 10, -4 }, { 49413, 10, -4 }, { 20648, 10, -4 }, { 13834, 10, -4 }, { 19352, 10, -4 }, { 4194, 10, -3 }, { 42774, 10, -4 }, { 36922, 10, -4 } }, y { { -23235, 10, -4 }, { 11591, 10, -4 }, { -79113, 10, -4 }, { -69113, 10, -4 }, { -69113, 10, -4 }, { 48133, 10, -4 }, { 73449, 10, -4 }, { 66404, 10, -4 }, { -23235, 10, -4 }, { -5634, 10, -4 }, { -13724, 10, -4 }, { 3501, 10, -4 }, { -668, 10, -3 }, { -13724, 10, -4 }, { -29113, 10, -4 }, { 1411, 10, -4 }, { -15815, 10, -4 }, { -5634, 10, -4 }, { -39113, 10, -4 }, { 20727, 10, -4 }, { 365, 10, -4 }, { -1686, 10, -3 }, { -877, 10, -3 }, { 21772, 10, -4 }, { -44113, 10, -4 }, { -44113, 10, -4 }, { 30908, 10, -4 }, { 28817, 10, -4 }, { 38998, 10, -4 }, { -59113, 10, -4 }, { -54113, 10, -4 }, { -54113, 10, -4 }, { 37952, 10, -4 }, { 31953, 10, -4 }, { -69113, 10, -4 }, { 56223, 10, -4 }, { 65359, 10, -4 }, { -618, 10, -4 }, { 7961, 10, -4 }, { 34, 10, -4 }, { 7075, 10, -4 }, { -20831, 10, -4 }, { -199, 10, -3 }, { -618, 10, -4 }, { -9279, 10, -4 }, { 5381, 10, -4 }, { -22524, 10, -4 }, { -9418, 10, -4 }, { 16756, 10, -4 }, { -41013, 10, -4 }, { -41013, 10, -4 }, { 28169, 10, -4 }, { -57213, 10, -4 }, { -57213, 10, -4 }, { 42968, 10, -4 }, { 38119, 10, -4 }, { 32601, 10, -4 }, { 25787, 10, -4 }, { 51763, 10, -4 }, { 5969, 10, -3 }, { 79113, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 9, 9, 10, 11, 13, 13, 16, 17, 19, 19, 20, 20, 21, 22, 24, 25, 26, 27, 28, 29, 30, 30 }, aid2 { 11, 15, 14, 15, 12, 14, 16, 17, 21, 22, 25, 26, 24, 28, 23, 23, 27, 31, 32, 29, 33, 33, 31, 32 } } } } } }, 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 { 728, 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 C000000000000001D400001F04000800000D0CA5DE12B28F92081608AC0324F24C0282F8A06128 3808983C764C980D26A2E4B11F863828E4C011EBE80790C0E00EC0800080000800008100010000 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-[2-methyl-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]th iazol-5-yl]-2-phenyl-ethyl]sulfanyl-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-methyl-2-[4-(trifluoromethyl)phenyl]- 5-thiazolyl]-2-phenylethyl]thio]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-methyl-2-[4-(trifluoromethyl)phenyl]-1 ,3-thiazol-5-yl]-2-phenylethyl]sulfanylphenoxy]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-methyl-2-[4-(trifluoromethyl)phenyl]-1 ,3-thiazol-5-yl]-2-phenylethyl]sulfanylphenoxy]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-methyl-2-[4-(trifluoromethyl)phenyl]-1 ,3-thiazol-5-yl]-2-phenyl-ethyl]sulfanyl-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-[2-methyl-4-[[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]t hiazol-5-yl]-2-phenyl-ethyl]thio]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/C28H24F3NO3S2/c1-17-14-22(12-13-24(17)35-15-25(33 )34)36-16-23(19-6-4-3-5-7-19)26-18(2)32-27(37-26)20-8-10-21(11-9-20)28(29,30)3 1/h3-14,23H,15-16H2,1-2H3,(H,33,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NOIAYKQAMWUPDY-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 { 78, 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 "543.11497046" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H24F3NO3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "543.6" }, { 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)SCC(C2=CC=CC=C2)C3=C(N=C(S3)C4=CC=C(C=C4)C( F)(F)F)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)SCC(C2=CC=CC=C2)C3=C(N=C(S3)C4=CC=C(C=C4)C( F)(F)F)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 "543.11497046" } }, count { heavy-atom 37, 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 } } }