PC-Compounds ::= { { id { id cid 36002839 }, 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 }, element { s, f, f, f, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 21, 21, 21, 23, 23, 24, 25, 25, 26, 26, 27, 28 }, aid2 { 22, 23, 29, 29, 29, 18, 20, 27, 29, 12, 14, 18, 20, 22, 40, 22, 24, 12, 13, 30, 31, 32, 33, 14, 15, 16, 17, 34, 19, 35, 19, 20, 21, 36, 37, 38, 39, 24, 25, 26, 27, 41, 28, 42, 28, 43 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { 65331, 10, -4 }, { 2366, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 123601, 10, -4 }, { 9173, 10, -3 }, { 3366, 10, -3 }, { 127172, 10, -4 }, { 83069, 10, -4 }, { 73378, 10, -4 }, { 127172, 10, -4 }, { 133009, 10, -4 }, { 11771, 10, -3 }, { 11771, 10, -3 }, { 10905, 10, -3 }, { 10905, 10, -3 }, { 10039, 10, -3 }, { 130279, 10, -4 }, { 10039, 10, -3 }, { 9173, 10, -3 }, { 140064, 10, -4 }, { 74409, 10, -4 }, { 5866, 10, -3 }, { 6366, 10, -3 }, { 4866, 10, -3 }, { 5866, 10, -3 }, { 4366, 10, -3 }, { 4866, 10, -3 }, { 2866, 10, -3 }, { 132546, 10, -4 }, { 124662, 10, -4 }, { 137617, 10, -4 }, { 137617, 10, -4 }, { 10905, 10, -3 }, { 10905, 10, -3 }, { 9502, 10, -3 }, { 138786, 10, -4 }, { 146131, 10, -4 }, { 141343, 10, -4 }, { 83069, 10, -4 }, { 4556, 10, -3 }, { 6176, 10, -3 }, { 4556, 10, -3 } }, y { { -1203, 10, -4 }, { 32148, 10, -4 }, { 18487, 10, -4 }, { 28487, 10, -4 }, { -32148, 10, -4 }, { 12848, 10, -4 }, { 14827, 10, -4 }, { -15199, 10, -4 }, { -2152, 10, -4 }, { 12735, 10, -4 }, { 895, 10, -4 }, { -7152, 10, -4 }, { -2152, 10, -4 }, { -12152, 10, -4 }, { 2848, 10, -4 }, { -17152, 10, -4 }, { -2152, 10, -4 }, { -24705, 10, -4 }, { -12152, 10, -4 }, { 2848, 10, -4 }, { -26767, 10, -4 }, { 2848, 10, -4 }, { 6167, 10, -4 }, { 14827, 10, -4 }, { 6167, 10, -4 }, { 23487, 10, -4 }, { 14827, 10, -4 }, { 23487, 10, -4 }, { 23487, 10, -4 }, { 3987, 10, -4 }, { 6564, 10, -4 }, { -11299, 10, -4 }, { -3005, 10, -4 }, { 9048, 10, -4 }, { -23352, 10, -4 }, { -15252, 10, -4 }, { -32834, 10, -4 }, { -28045, 10, -4 }, { -207, 10, -2 }, { -8352, 10, -4 }, { 798, 10, -4 }, { 28857, 10, -4 }, { 28857, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 10, 10, 13, 13, 14, 15, 16, 17, 23, 23, 24, 25, 26, 27 }, aid2 { 22, 23, 22, 24, 14, 15, 16, 17, 19, 19, 24, 25, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2009.05.18" }, 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 { 65, 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 8 }, { 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 3 }, { 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 '00000371C07B3180400000000000000000000000000162C000003060 0000000000005801F400001F04100000000C0CC1DE1433D7B3C81408AC032572740083F8A9652A 3949983D3E6CD88C26B2E4BD9B8431286CC713C8E9A7B8C9C09E08400204000201001080040800 040200000000000000'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 "1-acetyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]ind oline-5-carboxamide" }, { 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 "1-acetyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-2, 3-dihydroindole-5-carboxamide" }, { 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 "1-acetyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2 -yl]-2,3-dihydroindole-5-carboxamide" }, { 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 "1-acetyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-2, 3-dihydroindole-5-carboxamide" }, { 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 "1-ethanoyl-N-[6-(trifluoromethyloxy)-1,3-benzothiazol-2-yl ]-2,3-dihydroindole-5-carboxamide" }, { 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 "1-acetyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]ind oline-5-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H14F3N3O3S/c1-10(26)25-7-6-11-8-12(2-5-15(11)2 5)17(27)24-18-23-14-4-3-13(9-16(14)29-18)28-19(20,21)22/h2-5,8-9H,6-7H2,1H3,(H ,23,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QNDJWCRBTNXTKI-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 { 41, 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 "421.07079698" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H14F3N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "421.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)N1CCC2=C1C=CC(=C2)C(=O)NC3=NC4=C(S3)C=C(C=C4)OC(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 "CC(=O)N1CCC2=C1C=CC(=C2)C(=O)NC3=NC4=C(S3)C=C(C=C4)OC(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 { 998, 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 "421.07079698" } }, count { heavy-atom 29, 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 } } }