PC-Compounds ::= { { id { id cid 7936328 }, 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 }, 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, 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, 10, 10, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 24, 25, 26, 26, 27 }, aid2 { 9, 10, 28, 28, 28, 12, 23, 23, 9, 11, 9, 12, 13, 11, 16, 17, 15, 19, 29, 21, 22, 23, 20, 30, 26, 31, 27, 32, 24, 25, 28, 20, 33, 34, 24, 35, 25, 36, 37, 38, 27, 39, 40 }, order { single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, double, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 46783, 10, -4 }, { 42619, 10, -4 }, { 56279, 10, -4 }, { 38958, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 52619, 10, -4 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 47619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 47619, 10, -4 }, { 64519, 10, -4 }, { 80719, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 80719, 10, -4 }, { 88819, 10, -4 }, { 73819, 10, -4 }, { 49519, 10, -4 }, { 65719, 10, -4 }, { 41419, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 37688, 10, -4 }, { -39641, 10, -4 }, { -35981, 10, -4 }, { -25981, 10, -4 }, { 1232, 10, -3 }, { 366, 10, -3 }, { 21594, 10, -4 }, { 29641, 10, -4 }, { 29641, 10, -4 }, { 34641, 10, -4 }, { 24641, 10, -4 }, { 20981, 10, -4 }, { 38301, 10, -4 }, { -5, 10, -1 }, { 20981, 10, -4 }, { 39641, 10, -4 }, { 19641, 10, -4 }, { -2232, 10, -3 }, { 38301, 10, -4 }, { 29641, 10, -4 }, { -1366, 10, -3 }, { -5, 10, -1 }, { 366, 10, -3 }, { -2232, 10, -3 }, { -1366, 10, -3 }, { 34641, 10, -4 }, { 24641, 10, -4 }, { -30981, 10, -4 }, { 43671, 10, -4 }, { 15611, 10, -4 }, { 45841, 10, -4 }, { 13441, 10, -4 }, { 43671, 10, -4 }, { 29641, 10, -4 }, { -1366, 10, -3 }, { 369, 10, -4 }, { -2769, 10, -3 }, { -1366, 10, -3 }, { 37741, 10, -4 }, { 21541, 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 }, aid1 { 1, 1, 7, 7, 8, 8, 10, 10, 11, 12, 13, 14, 14, 15, 16, 17, 18, 18, 19, 21, 22, 26 }, aid2 { 9, 10, 9, 11, 12, 13, 11, 16, 17, 15, 19, 21, 22, 20, 26, 27, 24, 25, 20, 24, 25, 27 } } } } } }, 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 { 55, 10, 1 } }, { 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 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 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 C000000000005801F400001F04000000000C0C81DE1030CFB2081408AC0324F24C0083F8A0652A 3848983D366CD80C26B2E4B59B863B28E6C011E8E98798C8308E40000000000801008000000000 100200000000000000'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-(1,3-benzothiazol-2-yl)phenyl] 4-(trifluoromethyl)benzoate" }, { 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 "4-(trifluoromethyl)benzoic acid [2-(1,3-benzothiazol-2-yl)phenyl] 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 "[2-(1,3-benzothiazol-2-yl)phenyl] 4-(trifluoromethyl)benzoate" }, { 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-(1,3-benzothiazol-2-yl)phenyl] 4-(trifluoromethyl)benzoate" }, { 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-(1,3-benzothiazol-2-yl)phenyl] 4-(trifluoromethyl)benzoate" }, { 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 "4-(trifluoromethyl)benzoic acid [2-(1,3-benzothiazol-2-yl)phenyl] 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/C21H12F3NO2S/c22-21(23,24)14-11-9-13(10-12-14)20( 26)27-17-7-3-1-5-15(17)19-25-16-6-2-4-8-18(16)28-19/h1-12H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KDZKMUKYYHHDCS-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 { 63, 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 "399.05408429" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H12F3NO2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "399.4" }, { 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)C2=NC3=CC=CC=C3S2)OC(=O)C4=CC=C(C=C4)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)C2=NC3=CC=CC=C3S2)OC(=O)C4=CC=C(C=C4)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 { 674, 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 "399.05408429" } }, count { heavy-atom 28, 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 } } }