PC-Compounds ::= { { id { id cid 16745787 }, 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 }, element { cl, s, f, f, f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 18, 19, 20, 22, 22, 23, 24, 24, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31, 31 }, aid2 { 32, 21, 23, 27, 27, 27, 17, 11, 17, 35, 13, 21, 21, 26, 43, 12, 13, 15, 12, 16, 33, 23, 17, 20, 22, 19, 34, 19, 36, 20, 24, 27, 37, 38, 25, 39, 40, 25, 41, 42, 28, 29, 30, 44, 31, 45, 32, 46, 32, 47 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, 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, 44, 45, 46, 47 }, conformers { { x { { 23269, 10, -4 }, { 2366, 10, -3 }, { 63301, 10, -4 }, { 73301, 10, -4 }, { 53301, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3675, 10, -3 }, { 39538, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 3366, 10, -3 }, { 63301, 10, -4 }, { 2057, 10, -3 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 35471, 10, -4 }, { 63301, 10, -4 }, { 25526, 10, -4 }, { 41349, 10, -4 }, { 21458, 10, -4 }, { 37281, 10, -4 }, { 27336, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 5135, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 49272, 10, -4 }, { 63301, 10, -4 }, { 14674, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 45704, 10, -4 }, { 21881, 10, -4 }, { 47515, 10, -4 }, { 15292, 10, -4 }, { 40926, 10, -4 } }, y { { -7001, 10, -3 }, { -25378, 10, -4 }, { 7001, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 3501, 10, -3 }, { 2001, 10, -3 }, { -15868, 10, -4 }, { -33468, 10, -4 }, { 1, 10, -3 }, { 1501, 10, -3 }, { 501, 10, -3 }, { -999, 10, -3 }, { 3501, 10, -3 }, { 501, 10, -3 }, { 2001, 10, -3 }, { 3001, 10, -3 }, { 5001, 10, -3 }, { 1501, 10, -3 }, { 4501, 10, -3 }, { -25378, 10, -4 }, { 3001, 10, -3 }, { -15868, 10, -4 }, { 4501, 10, -3 }, { 3501, 10, -3 }, { -42604, 10, -4 }, { 6001, 10, -3 }, { -43649, 10, -4 }, { -50694, 10, -4 }, { -52785, 10, -4 }, { -5983, 10, -3 }, { -60875, 10, -4 }, { 191, 10, -3 }, { 191, 10, -3 }, { 1691, 10, -3 }, { 2621, 10, -3 }, { 1811, 10, -3 }, { 4811, 10, -3 }, { 2381, 10, -3 }, { -13952, 10, -4 }, { 4811, 10, -3 }, { 3191, 10, -3 }, { -3282, 10, -3 }, { -38633, 10, -4 }, { -50046, 10, -4 }, { -53433, 10, -4 }, { -64845, 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, aromatic }, aid1 { 2, 2, 8, 8, 10, 10, 11, 11, 13, 14, 14, 15, 16, 18, 18, 22, 24, 26, 26, 28, 29, 30, 31 }, aid2 { 21, 23, 13, 21, 12, 15, 12, 16, 23, 20, 22, 19, 19, 20, 24, 25, 25, 28, 29, 30, 31, 32, 32 } } } } } }, 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 { 632, 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { 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 5 }, { 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 '00000371C07B21804400000000000000000000000001600000003060 C000000000000001D400001F06100000000C0A85DE30B1D192C81008AC032572740082F0A9650F 390988353066D88820B2E19F91842108689402C8C9A71888C08E00004240000000000000848000 000000000000000000'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 "N-[3-[2-(4-chloroanilino)thiazol-4-yl]phenyl]-3-(trifluoro methyl)benzamide" }, { 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 "N-[3-[2-(4-chloroanilino)-4-thiazolyl]phenyl]-3-(trifluoro methyl)benzamide" }, { 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 "N-[3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]phenyl]- 3-(trifluoromethyl)benzamide" }, { 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 "N-[3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]phenyl]-3-(trif luoromethyl)benzamide" }, { 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 "N-[3-[2-[(4-chlorophenyl)amino]-1,3-thiazol-4-yl]phenyl]-3 -(trifluoromethyl)benzamide" }, { 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 "N-[3-[2-(4-chloroanilino)thiazol-4-yl]phenyl]-3-(trifluoro methyl)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H15ClF3N3OS/c24-17-7-9-18(10-8-17)29-22-30-20( 13-32-22)14-3-2-6-19(12-14)28-21(31)15-4-1-5-16(11-15)23(25,26)27/h1-13H,(H,28 ,31)(H,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UUHURNAMUZNCIW-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 { 68, 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 "473.0576455" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H15ClF3N3OS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "473.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CC(=C1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)C3=CSC(=N3)NC4=C C=C(C=C4)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CC(=C1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)C3=CSC(=N3)NC4=C C=C(C=C4)Cl" }, { 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 { 823, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "473.0576455" } }, 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 } } }