PC-Compounds ::= { { id { id cid 69590779 }, 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 }, 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, 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, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 29, 32, 32, 32 }, aid2 { 14, 16, 15, 22, 31, 31, 31, 12, 21, 30, 32, 30, 20, 22, 11, 12, 13, 17, 33, 34, 18, 14, 35, 19, 16, 20, 36, 37, 21, 38, 19, 39, 40, 26, 30, 23, 24, 25, 28, 41, 29, 42, 43, 44, 45, 28, 29, 31, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 10288, 10, -3 }, { 76408, 10, -4 }, { 2, 10, 0 }, { 28942, 10, -4 }, { 30956, 10, -4 }, { 138181, 10, -4 }, { 164162, 10, -4 }, { 155502, 10, -4 }, { 74779, 10, -4 }, { 129521, 10, -4 }, { 138181, 10, -4 }, { 129521, 10, -4 }, { 120582, 10, -4 }, { 111521, 10, -4 }, { 8556, 10, -3 }, { 942, 10, -2 }, { 146841, 10, -4 }, { 120582, 10, -4 }, { 111521, 10, -4 }, { 84553, 10, -4 }, { 146841, 10, -4 }, { 69746, 10, -4 }, { 59797, 10, -4 }, { 55694, 10, -4 }, { 5395, 10, -3 }, { 9201, 10, -3 }, { 39898, 10, -4 }, { 45745, 10, -4 }, { 44001, 10, -4 }, { 155502, 10, -4 }, { 29949, 10, -4 }, { 172822, 10, -4 }, { 142166, 10, -4 }, { 134196, 10, -4 }, { 120653, 10, -4 }, { 90197, 10, -4 }, { 98167, 10, -4 }, { 152211, 10, -4 }, { 120653, 10, -4 }, { 106163, 10, -4 }, { 59319, 10, -4 }, { 56494, 10, -4 }, { 96141, 10, -4 }, { 96633, 10, -4 }, { 87879, 10, -4 }, { 43201, 10, -4 }, { 40376, 10, -4 }, { 169722, 10, -4 }, { 178192, 10, -4 }, { 175922, 10, -4 } }, y { { 6781, 10, -4 }, { 2816, 10, -4 }, { 5239, 10, -4 }, { 16195, 10, -4 }, { -3704, 10, -4 }, { -1346, 10, -3 }, { -846, 10, -3 }, { -2346, 10, -3 }, { 18914, 10, -4 }, { 154, 10, -3 }, { 654, 10, -3 }, { -846, 10, -3 }, { 6887, 10, -4 }, { 1748, 10, -4 }, { 6848, 10, -4 }, { 1815, 10, -4 }, { 154, 10, -3 }, { -13807, 10, -4 }, { -8668, 10, -4 }, { 16797, 10, -4 }, { -846, 10, -3 }, { 10273, 10, -4 }, { 9266, 10, -4 }, { 147, 10, -4 }, { 17379, 10, -4 }, { 2346, 10, -3 }, { 7252, 10, -4 }, { -86, 10, -3 }, { 16372, 10, -4 }, { -1346, 10, -3 }, { 6246, 10, -4 }, { -1346, 10, -3 }, { 11289, 10, -4 }, { 11289, 10, -4 }, { 13086, 10, -4 }, { -2919, 10, -4 }, { -295, 10, -3 }, { 464, 10, -3 }, { -20006, 10, -4 }, { -11789, 10, -4 }, { -4883, 10, -4 }, { 23033, 10, -4 }, { 18837, 10, -4 }, { 27591, 10, -4 }, { 28084, 10, -4 }, { -6515, 10, -4 }, { 21402, 10, -4 }, { -18829, 10, -4 }, { -1656, 10, -3 }, { -8091, 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, 14, 15, 18, 23, 23, 24, 25, 27, 27 }, aid2 { 15, 22, 20, 22, 12, 13, 18, 14, 19, 20, 19, 24, 25, 28, 29, 28, 29 } } } } } }, 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 { 697, 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 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 6 }, { 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 '00000371E07A31806000000000000000000000000001600000003060 8000000000000081D000001F04000000000C0C85DE12B28F92081408AC0324F24C0282F8A06128 3808983C764CD80D26A2E4B11F863828E4C011EAA98790C0A00E40800080000800008100010000 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 6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]thiazol-5-yl]methylsulfanyl]-4H-chr omene-2-carboxylate" }, { 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 "6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]met hylthio]-4H-1-benzopyran-2-carboxylic 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 6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-4 H-chromene-2-carboxylate" }, { 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 6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-4 H-chromene-2-carboxylate" }, { 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 6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-4 H-chromene-2-carboxylate" }, { 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 "6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]thiazol-5-yl]met hylthio]-4H-chromene-2-carboxylic 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/C23H18F3NO3S2/c1-13-20(32-21(27-13)14-3-6-16(7-4- 14)23(24,25)26)12-31-17-8-10-18-15(11-17)5-9-19(30-18)22(28)29-2/h3-4,6-11H,5, 12H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MDSUIWGJNNKLLB-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 { 64, 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 "477.06802027" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H18F3NO3S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "477.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)CSC3=CC4=C(C=C3)OC(=CC4 )C(=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)CSC3=CC4=C(C=C3)OC(=CC4 )C(=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 "2021.10.14" }, 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 "477.06802027" } }, 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 } } }