PC-Compounds ::= { { id { id cid 11317727 }, 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 }, element { s, s, f, 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, 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, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 26, 27, 28, 28, 28, 30, 30, 30, 32, 32, 32 }, aid2 { 11, 14, 12, 16, 22, 29, 29, 29, 19, 30, 31, 32, 31, 13, 14, 12, 13, 33, 34, 24, 15, 20, 21, 18, 22, 18, 19, 28, 35, 25, 26, 36, 27, 37, 25, 26, 27, 29, 38, 39, 40, 41, 42, 43, 44, 45, 46, 31, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, double, single, single, double, single, single, 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 }, conformers { { x { { 54071, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 8037, 10, -3 }, { 66402, 10, -4 }, { 82582, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 40981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 37891, 10, -4 }, { 50981, 10, -4 }, { 56859, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 52791, 10, -4 }, { 66804, 10, -4 }, { 2866, 10, -3 }, { 68614, 10, -4 }, { 2838, 10, -3 }, { 2866, 10, -3 }, { 58669, 10, -4 }, { 72682, 10, -4 }, { 54641, 10, -4 }, { 74492, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 5135, 10, -3 }, { 46625, 10, -4 }, { 69326, 10, -4 }, { 26464, 10, -4 }, { 22484, 10, -4 }, { 30296, 10, -4 }, { 23291, 10, -4 }, { 56147, 10, -4 }, { 78848, 10, -4 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 } }, y { { 20458, 10, -4 }, { -42, 10, -3 }, { -1042, 10, -3 }, { 7042, 10, -3 }, { 68207, 10, -4 }, { 56452, 10, -4 }, { -4042, 10, -3 }, { -6042, 10, -3 }, { -6042, 10, -3 }, { 29969, 10, -4 }, { 1458, 10, -3 }, { 458, 10, -3 }, { 20458, 10, -4 }, { 29969, 10, -4 }, { 38059, 10, -4 }, { -1042, 10, -3 }, { -2542, 10, -3 }, { -1542, 10, -3 }, { -3042, 10, -3 }, { 47194, 10, -4 }, { 37014, 10, -4 }, { -1542, 10, -3 }, { 54239, 10, -4 }, { 17368, 10, -4 }, { -2542, 10, -3 }, { 55285, 10, -4 }, { 45104, 10, -4 }, { -3042, 10, -3 }, { 6233, 10, -3 }, { -4542, 10, -3 }, { -5542, 10, -3 }, { -7042, 10, -3 }, { -1246, 10, -4 }, { 5657, 10, -4 }, { -1232, 10, -3 }, { 47842, 10, -4 }, { 3135, 10, -3 }, { 23265, 10, -4 }, { 15452, 10, -4 }, { 11471, 10, -4 }, { -2852, 10, -3 }, { 60949, 10, -4 }, { 44456, 10, -4 }, { -35789, 10, -4 }, { -3352, 10, -3 }, { -2505, 10, -3 }, { -39594, 10, -4 }, { -46496, 10, -4 }, { -7042, 10, -3 }, { -7662, 10, -3 }, { -7042, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 10, 10, 11, 15, 15, 16, 16, 17, 17, 19, 20, 21, 22, 23, 23 }, aid2 { 11, 14, 13, 14, 13, 20, 21, 18, 22, 18, 19, 25, 26, 27, 25, 26, 27 } } } } } }, 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 { 619, 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 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { 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 8 }, { 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 '00000371E07A31C06000000000000000000000000001600000003060 0000000000000001D000001F04000000000C0CA5DE1AB28F92081408AC0324F24C0282F8A06128 3808983C764C980D26A2E4B11F863828E4C011EAA80790C0200E40800080000800008100010000 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 "methyl 2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]thiazol-5-yl]m ethylsulfanyl]phenoxy]acetate" }, { 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-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)ph enyl]-5-thiazolyl]methylthio]phenoxy]acetic acid methyl ester" }, { 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 "methyl 2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5 -yl]methylsulfanyl]phenoxy]acetate" }, { 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 "methyl 2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5 -yl]methylsulfanyl]phenoxy]acetate" }, { 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 "methyl 2-[5-fluoranyl-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazo l-5-yl]methylsulfanyl]phenoxy]ethanoate" }, { 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-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)ph enyl]thiazol-5-yl]methylthio]phenoxy]acetic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H19F4NO3S2/c1-12-8-18(16(23)9-17(12)30-10-20(2 8)29-3)31-11-19-13(2)27-21(32-19)14-4-6-15(7-5-14)22(24,25)26/h4-9H,10-11H2,1- 3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VYCAXZRPSKTSMJ-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 { 63, 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 "485.07424846" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H19F4NO3S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "485.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=C(C=C1OCC(=O)OC)F)SCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)( F)F)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=C(C=C1OCC(=O)OC)F)SCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)( F)F)C" }, { 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 { 102, 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 "485.07424846" } }, count { heavy-atom 32, 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 } } }