PC-Compounds ::= { { id { id cid 69846630 }, 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 }, element { s, 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, 3, 4, 5, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 29, 30, 30, 32, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 11, 15, 13, 16, 21, 30, 31, 31, 31, 20, 32, 38, 62, 38, 12, 15, 12, 13, 21, 39, 40, 17, 18, 20, 19, 18, 22, 26, 41, 42, 43, 24, 25, 23, 44, 45, 23, 46, 47, 28, 48, 29, 49, 50, 51, 52, 28, 29, 31, 53, 54, 33, 34, 38, 55, 56, 35, 57, 36, 58, 37, 59, 37, 60, 61 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 85657, 10, -4 }, { 72924, 10, -4 }, { 11457, 10, -3 }, { 93747, 10, -4 }, { 83747, 10, -4 }, { 103747, 10, -4 }, { 49413, 10, -4 }, { 23644, 10, -4 }, { 37657, 10, -4 }, { 101837, 10, -4 }, { 88747, 10, -4 }, { 98747, 10, -4 }, { 82869, 10, -4 }, { 65236, 10, -4 }, { 93747, 10, -4 }, { 67046, 10, -4 }, { 69303, 10, -4 }, { 71114, 10, -4 }, { 93747, 10, -4 }, { 5529, 10, -3 }, { 104625, 10, -4 }, { 57101, 10, -4 }, { 51223, 10, -4 }, { 102407, 10, -4 }, { 85087, 10, -4 }, { 63425, 10, -4 }, { 93747, 10, -4 }, { 102407, 10, -4 }, { 85087, 10, -4 }, { 120448, 10, -4 }, { 93747, 10, -4 }, { 39467, 10, -4 }, { 130393, 10, -4 }, { 116381, 10, -4 }, { 136271, 10, -4 }, { 122258, 10, -4 }, { 132204, 10, -4 }, { 3359, 10, -3 }, { 88442, 10, -4 }, { 8116, 10, -3 }, { 74443, 10, -4 }, { 7361, 10, -3 }, { 7728, 10, -3 }, { 106334, 10, -4 }, { 99052, 10, -4 }, { 54579, 10, -4 }, { 45057, 10, -4 }, { 107777, 10, -4 }, { 79717, 10, -4 }, { 68441, 10, -4 }, { 59781, 10, -4 }, { 58409, 10, -4 }, { 107777, 10, -4 }, { 79717, 10, -4 }, { 33895, 10, -4 }, { 41176, 10, -4 }, { 132915, 10, -4 }, { 110215, 10, -4 }, { 142437, 10, -4 }, { 119737, 10, -4 }, { 135848, 10, -4 }, { 2, 10, 0 } }, y { { -4609, 10, -4 }, { 11946, 10, -4 }, { 11946, 10, -4 }, { -60487, 10, -4 }, { -50487, 10, -4 }, { -50487, 10, -4 }, { 44307, 10, -4 }, { 50306, 10, -4 }, { 60487, 10, -4 }, { -4609, 10, -4 }, { 4901, 10, -4 }, { 4901, 10, -4 }, { 12991, 10, -4 }, { 37262, 10, -4 }, { -10487, 10, -4 }, { 20036, 10, -4 }, { 46397, 10, -4 }, { 29172, 10, -4 }, { -20487, 10, -4 }, { 36217, 10, -4 }, { 12991, 10, -4 }, { 18991, 10, -4 }, { 27081, 10, -4 }, { -25487, 10, -4 }, { -25487, 10, -4 }, { 54488, 10, -4 }, { -40487, 10, -4 }, { -35487, 10, -4 }, { -35487, 10, -4 }, { 20036, 10, -4 }, { -50487, 10, -4 }, { 43262, 10, -4 }, { 18991, 10, -4 }, { 29172, 10, -4 }, { 27081, 10, -4 }, { 37262, 10, -4 }, { 36217, 10, -4 }, { 51352, 10, -4 }, { 15709, 10, -4 }, { 18951, 10, -4 }, { 4293, 10, -3 }, { 50857, 10, -4 }, { 2982, 10, -3 }, { 18951, 10, -4 }, { 15709, 10, -4 }, { 13327, 10, -4 }, { 26433, 10, -4 }, { -22387, 10, -4 }, { -22387, 10, -4 }, { 58132, 10, -4 }, { 59504, 10, -4 }, { 50843, 10, -4 }, { -38587, 10, -4 }, { -38587, 10, -4 }, { 40544, 10, -4 }, { 37302, 10, -4 }, { 13327, 10, -4 }, { 2982, 10, -3 }, { 26433, 10, -4 }, { 42926, 10, -4 }, { 41233, 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, 10, 10, 11, 14, 14, 16, 16, 19, 19, 20, 22, 24, 25, 27, 27, 30, 30, 33, 34, 35, 36 }, aid2 { 11, 15, 12, 15, 12, 18, 20, 18, 22, 24, 25, 23, 23, 28, 29, 28, 29, 33, 34, 35, 36, 37, 37 } } } } } }, 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 { 732, 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 10 }, { 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 11 }, { 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 C000000000000001D400001F04000800000C0CA5DE12B28F92081608AC0324F24C0282F8A06128 3808983C764C980D26A2E4B11F863828E4C011EBA80790C0A00E40800080000800008100010000 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-ethyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromet hyl)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 "2021.05.07" }, value sval "2-[2-ethyl-4-[[4-[(phenylthio)methyl]-2-[4-(trifluoromethy l)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 "2021.05.07" }, value sval "2-[2-ethyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromet hyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]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-ethyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromet hyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]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-ethyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromet hyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]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-ethyl-4-[[4-[(phenylthio)methyl]-2-[4-(trifluoromethy l)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 "2021.05.07" }, value sval "InChI=1S/C28H24F3NO3S3/c1-2-18-14-22(12-13-24(18)35-15-26( 33)34)37-17-25-23(16-36-21-6-4-3-5-7-21)32-27(38-25)19-8-10-20(11-9-19)28(29,3 0)31/h3-14H,2,15-17H2,1H3,(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 "VNJGWKJXQAZCLK-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 { 79, 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 "575.08704163" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H24F3NO3S3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "575.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)CSC4=C C=CC=C4)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 "CCC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)CSC4=C C=CC=C4)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 { 138, 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 "575.08704163" } }, count { heavy-atom 38, 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 } } }