PC-Compounds ::= { { id { id cid 59506984 }, 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, 51, 52, 53, 54, 55, 56 }, element { s, f, f, f, o, o, n, n, 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, c, c, h, h, h, h, h, h, 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, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 17, 17, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 31, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 16, 18, 36, 36, 36, 15, 30, 15, 16, 42, 16, 17, 19, 22, 25, 18, 19, 24, 30, 52, 13, 14, 15, 37, 14, 38, 39, 40, 41, 18, 20, 21, 21, 43, 44, 23, 26, 24, 45, 27, 46, 47, 48, 28, 49, 28, 50, 51, 30, 31, 33, 32, 53, 34, 36, 35, 54, 35, 55, 56 }, order { single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, 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, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 107404, 10, -4 }, { 2, 10, 0 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 123241, 10, -4 }, { 3732, 10, -3 }, { 123241, 10, -4 }, { 107404, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 138241, 10, -4 }, { 146901, 10, -4 }, { 146901, 10, -4 }, { 128241, 10, -4 }, { 113241, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 136636, 10, -4 }, { 14478, 10, -3 }, { 153007, 10, -4 }, { 153007, 10, -4 }, { 14478, 10, -3 }, { 126341, 10, -4 }, { 89282, 10, -4 }, { 75252, 10, -4 }, { 68671, 10, -4 }, { 65762, 10, -4 }, { 71962, 10, -4 }, { 78162, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 6001, 10, -3 } }, y { { -29878, 10, -4 }, { 3817, 10, -3 }, { 4183, 10, -3 }, { 2451, 10, -3 }, { -451, 10, -3 }, { -183, 10, -3 }, { -2183, 10, -3 }, { -13783, 10, -4 }, { -3183, 10, -3 }, { -3183, 10, -3 }, { -183, 10, -3 }, { -1317, 10, -3 }, { -1817, 10, -3 }, { -817, 10, -3 }, { -1317, 10, -3 }, { -2183, 10, -3 }, { -1683, 10, -3 }, { -2683, 10, -3 }, { -2683, 10, -3 }, { -1183, 10, -3 }, { -1683, 10, -3 }, { -2683, 10, -3 }, { -1683, 10, -3 }, { -1183, 10, -3 }, { -4183, 10, -3 }, { -3183, 10, -3 }, { -1683, 10, -3 }, { -2683, 10, -3 }, { 1317, 10, -3 }, { 317, 10, -3 }, { 1817, 10, -3 }, { 2817, 10, -3 }, { 1817, 10, -3 }, { 3317, 10, -3 }, { 2817, 10, -3 }, { 3317, 10, -3 }, { -7181, 10, -4 }, { -23996, 10, -4 }, { -19246, 10, -4 }, { -7093, 10, -4 }, { -2344, 10, -4 }, { -272, 10, -2 }, { -563, 10, -3 }, { -1373, 10, -3 }, { -1373, 10, -3 }, { -4183, 10, -3 }, { -4803, 10, -3 }, { -4183, 10, -3 }, { -3803, 10, -3 }, { -1373, 10, -3 }, { -2993, 10, -3 }, { 127, 10, -3 }, { 1507, 10, -3 }, { 1507, 10, -3 }, { 3937, 10, -3 }, { 3127, 10, -3 } }, 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, 8, 8, 10, 10, 17, 17, 19, 20, 22, 22, 23, 24, 26, 27, 29, 29, 31, 32, 33, 34 }, aid2 { 16, 18, 16, 17, 18, 19, 18, 20, 21, 21, 23, 26, 24, 27, 28, 28, 31, 33, 32, 34, 35, 35 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 813, 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 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07BB1804000000000000000000018000001600000003C60 8000000000005801FC00001F04100000000D0881DE1433F1B3C81008AC032772740083F0AD651A 390998353874D88860F2E0DDD1942108689502C8C9A71888408E00000200040000000000040008 000000000000000000'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 "N-[3-[[2-(cyclopropanecarbonylamino)thiazolo[5,4-b]pyridin -5-yl]-methyl-amino]phenyl]-3-(trifluoromethyl)benzamide" }, { 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 "N-[3-[[2-[[cyclopropyl(oxo)methyl]amino]-5-thiazolo[5,4-b] pyridinyl]-methylamino]phenyl]-3-(trifluoromethyl)benzamide" }, { 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 "N-[3-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[ 5,4-b]pyridin-5-yl]-methylamino]phenyl]-3-(trifluoromethyl)benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[3-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]p yridin-5-yl]-methylamino]phenyl]-3-(trifluoromethyl)benzamide" }, { 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 "N-[3-[[2-(cyclopropylcarbonylamino)-[1,3]thiazolo[5,4-b]py ridin-5-yl]-methyl-amino]phenyl]-3-(trifluoromethyl)benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[3-[[2-(cyclopropanecarbonylamino)thiazolo[5,4-b]pyridin -5-yl]-methyl-amino]phenyl]-3-(trifluoromethyl)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H20F3N5O2S/c1-33(20-11-10-19-23(31-20)36-24(30 -19)32-21(34)14-8-9-14)18-7-3-6-17(13-18)29-22(35)15-4-2-5-16(12-15)25(26,27)2 8/h2-7,10-14H,8-9H2,1H3,(H,29,35)(H,30,32,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PWFJODOFZLDJIZ-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 { 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 "511.12898056" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H20F3N5O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "511.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C1=NC2=C(C=C1)N=C(S2)NC(=O)C3CC3)C4=CC=CC(=C4)NC(=O)C5= CC(=CC=C5)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 "CN(C1=NC2=C(C=C1)N=C(S2)NC(=O)C3CC3)C4=CC=CC(=C4)NC(=O)C5= CC(=CC=C5)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 { 116, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "511.12898056" } }, count { heavy-atom 36, 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 } } }