PC-Compounds ::= { { id { id cid 69590833 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 19, 19, 19, 20, 21, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 30, 31, 33, 33, 33 }, aid2 { 16, 19, 20, 23, 32, 32, 32, 12, 15, 29, 33, 29, 22, 23, 11, 12, 13, 14, 34, 35, 17, 16, 36, 15, 37, 21, 18, 18, 38, 39, 20, 40, 41, 22, 29, 42, 43, 27, 24, 25, 26, 30, 44, 31, 45, 46, 47, 48, 30, 31, 32, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 10288, 10, -3 }, { 76408, 10, -4 }, { 2, 10, 0 }, { 28942, 10, -4 }, { 30956, 10, -4 }, { 138181, 10, -4 }, { 172822, 10, -4 }, { 164162, 10, -4 }, { 74779, 10, -4 }, { 129521, 10, -4 }, { 138181, 10, -4 }, { 129521, 10, -4 }, { 120582, 10, -4 }, { 146841, 10, -4 }, { 146841, 10, -4 }, { 111521, 10, -4 }, { 120582, 10, -4 }, { 111521, 10, -4 }, { 942, 10, -2 }, { 8556, 10, -3 }, { 155502, 10, -4 }, { 84553, 10, -4 }, { 69746, 10, -4 }, { 59797, 10, -4 }, { 55694, 10, -4 }, { 5395, 10, -3 }, { 9201, 10, -3 }, { 39898, 10, -4 }, { 164162, 10, -4 }, { 45745, 10, -4 }, { 44001, 10, -4 }, { 29949, 10, -4 }, { 181482, 10, -4 }, { 142166, 10, -4 }, { 134196, 10, -4 }, { 120653, 10, -4 }, { 152211, 10, -4 }, { 120653, 10, -4 }, { 106163, 10, -4 }, { 90197, 10, -4 }, { 98167, 10, -4 }, { 151516, 10, -4 }, { 159487, 10, -4 }, { 59319, 10, -4 }, { 56494, 10, -4 }, { 96141, 10, -4 }, { 96633, 10, -4 }, { 87879, 10, -4 }, { 43201, 10, -4 }, { 40376, 10, -4 }, { 184582, 10, -4 }, { 186852, 10, -4 }, { 178382, 10, -4 } }, y { { 1955, 10, -4 }, { -2011, 10, -4 }, { 412, 10, -4 }, { 11368, 10, -4 }, { -853, 10, -3 }, { -18287, 10, -4 }, { -18287, 10, -4 }, { -3287, 10, -4 }, { 14088, 10, -4 }, { -3287, 10, -4 }, { 1713, 10, -4 }, { -13287, 10, -4 }, { 206, 10, -3 }, { -3287, 10, -4 }, { -13287, 10, -4 }, { -3079, 10, -4 }, { -18633, 10, -4 }, { -13495, 10, -4 }, { -3012, 10, -4 }, { 2022, 10, -4 }, { -18287, 10, -4 }, { 11971, 10, -4 }, { 5447, 10, -4 }, { 444, 10, -3 }, { -468, 10, -3 }, { 12552, 10, -4 }, { 18633, 10, -4 }, { 2426, 10, -4 }, { -13287, 10, -4 }, { -5687, 10, -4 }, { 11546, 10, -4 }, { 1419, 10, -4 }, { -13287, 10, -4 }, { 6463, 10, -4 }, { 6463, 10, -4 }, { 8259, 10, -4 }, { -187, 10, -4 }, { -24833, 10, -4 }, { -16616, 10, -4 }, { -7746, 10, -4 }, { -7777, 10, -4 }, { -23036, 10, -4 }, { -23036, 10, -4 }, { -971, 10, -3 }, { 18207, 10, -4 }, { 1401, 10, -3 }, { 22764, 10, -4 }, { 23257, 10, -4 }, { -11341, 10, -4 }, { 16575, 10, -4 }, { -18656, 10, -4 }, { -10187, 10, -4 }, { -7917, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 9, 9, 10, 10, 12, 13, 16, 17, 20, 24, 24, 25, 26, 28, 28 }, aid2 { 20, 23, 22, 23, 12, 13, 17, 16, 18, 18, 22, 25, 26, 30, 31, 30, 31 } } } } } }, 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 { 712, 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 0 }, { 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 7 }, { 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 8000000000000081D000001F04000000000C0C85DE12B28F92081408AC0324F24C0082F8A06128 3808983D364C980C26A6E4B11B863828E5E011E8A80790C0A00E40800080000800008100010000 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 "methyl 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]thiazol-5-yl]methylsulfanyl]-4H- chromen-2-yl]acetate" }, { 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-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl] methylthio]-4H-1-benzopyran-2-yl]acetic acid methyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "methyl 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl ]-4H-chromen-2-yl]acetate" }, { 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 "methyl 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl ]-4H-chromen-2-yl]acetate" }, { 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 "methyl 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl ]-4H-chromen-2-yl]ethanoate" }, { 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-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]thiazol-5-yl] methylthio]-4H-chromen-2-yl]acetic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H20F3NO3S2/c1-14-21(33-23(28-14)15-3-6-17(7-4- 15)24(25,26)27)13-32-19-9-10-20-16(11-19)5-8-18(31-20)12-22(29)30-2/h3-4,6-11H ,5,12-13H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZAVWMRGCHRZHCR-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 { 61, 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 "491.08367033" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H20F3NO3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "491.5" }, { 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(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)CSC3=CC4=C(C=C3)OC(=CC4 )CC(=O)OC" }, { 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(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)CSC3=CC4=C(C=C3)OC(=CC4 )CC(=O)OC" }, { 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 { 102, 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 "491.08367033" } }, 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 } } }