PC-Compounds ::= { { id { id cid 35746191 }, 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 }, element { s, f, f, f, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24 }, aid2 { 10, 14, 18, 18, 18, 25, 37, 25, 10, 15, 10, 11, 13, 11, 12, 16, 26, 17, 18, 25, 27, 28, 15, 19, 20, 21, 29, 22, 30, 23, 31, 24, 32, 22, 33, 34, 24, 35, 36 }, order { single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 8, ltop 10, lbottom 13, right 11, rtop 9, rbottom 26, parity same, type planar } }, 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 }, conformers { { x { { 46783, 10, -4 }, { 77619, 10, -4 }, { 87619, 10, -4 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 47619, 10, -4 }, { 52619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 77619, 10, -4 }, { 73819, 10, -4 }, { 68695, 10, -4 }, { 61793, 10, -4 }, { 49519, 10, -4 }, { 65719, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 41419, 10, -4 }, { 49519, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 88819, 10, -4 } }, y { { 17378, 10, -4 }, { -26651, 10, -4 }, { -16651, 10, -4 }, { -6651, 10, -4 }, { 26651, 10, -4 }, { 933, 10, -3 }, { 1283, 10, -4 }, { 933, 10, -3 }, { -799, 10, -3 }, { 933, 10, -3 }, { 67, 10, -3 }, { -16651, 10, -4 }, { 1799, 10, -3 }, { 1433, 10, -3 }, { 433, 10, -3 }, { -799, 10, -3 }, { -25311, 10, -4 }, { -16651, 10, -4 }, { 1933, 10, -3 }, { -67, 10, -3 }, { -16651, 10, -4 }, { -25311, 10, -4 }, { 1433, 10, -3 }, { 433, 10, -3 }, { 1799, 10, -3 }, { 67, 10, -3 }, { 24096, 10, -4 }, { 20111, 10, -4 }, { -2621, 10, -4 }, { -3068, 10, -3 }, { 2553, 10, -3 }, { -687, 10, -3 }, { -16651, 10, -4 }, { -3068, 10, -3 }, { 1743, 10, -3 }, { 123, 10, -3 }, { 26651, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 9, 9, 12, 14, 14, 15, 16, 17, 19, 20, 21, 23 }, aid2 { 10, 14, 10, 15, 12, 16, 17, 15, 19, 20, 21, 22, 23, 24, 22, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 523, 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 7 }, { 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 4 }, { 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 '00000371C07A31804000000000000000000000000001600000003060 0000000000005801F400001F04000800000C0881DE1030C9B2081208AC0324F24C0083F0A0610A 3848983D3064980820B2E0919184600864C000E8C8073480800E80000000001001000000000000 200200000000000000'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 "(Z)-3-(1,3-benzothiazol-2-yl)-4-[2-(trifluoromethyl)phenyl ]but-3-enoic 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 "(Z)-3-(1,3-benzothiazol-2-yl)-4-[2-(trifluoromethyl)phenyl ]-3-butenoic 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 "(Z)-3-(1,3-benzothiazol-2-yl)-4-[2-(trifluoromethyl )phenyl]but-3-enoic 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 "(Z)-3-(1,3-benzothiazol-2-yl)-4-[2-(trifluoromethyl)phenyl ]but-3-enoic 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 "(Z)-3-(1,3-benzothiazol-2-yl)-4-[2-(trifluoromethyl)phenyl ]but-3-enoic 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 "(Z)-3-(1,3-benzothiazol-2-yl)-4-[2-(trifluoromethyl)phenyl ]but-3-enoic 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/C18H12F3NO2S/c19-18(20,21)13-6-2-1-5-11(13)9-12(1 0-16(23)24)17-22-14-7-3-4-8-15(14)25-17/h1-9H,10H2,(H,23,24)/b12-9-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MQZTWPLJGRESND-XFXZXTDPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 53, 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 "363.05408429" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H12F3NO2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "363.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C(=C1)C=C(CC(=O)O)C2=NC3=CC=CC=C3S2)C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C(=C1)/C=C(/CC(=O)O)\C2=NC3=CC=CC=C3S2)C(F)(F)F" }, { 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 { 784, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "363.05408429" } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }