PC-Compounds ::= { { id { id cid 49838989 }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, element { s, f, f, f, o, o, n, n, 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, 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, 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, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 33, 33, 35, 35, 36, 36, 37, 39, 39, 40, 40, 41, 42, 42, 43, 43, 44 }, aid2 { 26, 34, 31, 31, 31, 17, 38, 18, 19, 22, 20, 21, 23, 17, 26, 62, 26, 33, 32, 38, 69, 34, 36, 38, 40, 72, 15, 16, 17, 45, 16, 46, 47, 48, 49, 20, 50, 51, 21, 52, 53, 54, 55, 56, 57, 24, 58, 59, 25, 60, 61, 27, 28, 63, 64, 65, 29, 31, 30, 66, 32, 67, 32, 68, 34, 35, 37, 70, 37, 39, 71, 41, 42, 41, 43, 73, 44, 74, 44, 75, 76 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, double, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { 150706, 10, -4 }, { 80622, 10, -4 }, { 90622, 10, -4 }, { 70622, 10, -4 }, { 166542, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 166542, 10, -4 }, { 150706, 10, -4 }, { 97942, 10, -4 }, { 132583, 10, -4 }, { 106603, 10, -4 }, { 181542, 10, -4 }, { 190202, 10, -4 }, { 190202, 10, -4 }, { 171542, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 156542, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 141244, 10, -4 }, { 141244, 10, -4 }, { 132583, 10, -4 }, { 123923, 10, -4 }, { 123923, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 179937, 10, -4 }, { 188082, 10, -4 }, { 196308, 10, -4 }, { 196308, 10, -4 }, { 188082, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 169642, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 66592, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 103312, 10, -4 }, { 132583, 10, -4 }, { 118554, 10, -4 }, { 111972, 10, -4 }, { 120632, 10, -4 }, { 106603, 10, -4 }, { 92573, 10, -4 }, { 92573, 10, -4 } }, y { { 28292, 10, -4 }, { -5366, 10, -3 }, { -4366, 10, -3 }, { -4366, 10, -3 }, { 5366, 10, -3 }, { 134, 10, -3 }, { -2866, 10, -3 }, { -1866, 10, -3 }, { 3634, 10, -3 }, { 44387, 10, -4 }, { -1366, 10, -3 }, { 2634, 10, -3 }, { 134, 10, -3 }, { 45, 10, -1 }, { 4, 10, 0 }, { 5, 10, 0 }, { 45, 10, -1 }, { -3366, 10, -3 }, { -1866, 10, -3 }, { -2866, 10, -3 }, { -1366, 10, -3 }, { -3366, 10, -3 }, { -1366, 10, -3 }, { -2866, 10, -3 }, { -1866, 10, -3 }, { 3634, 10, -3 }, { -3366, 10, -3 }, { -1866, 10, -3 }, { -2866, 10, -3 }, { -1366, 10, -3 }, { -4366, 10, -3 }, { -1866, 10, -3 }, { 4134, 10, -3 }, { 3134, 10, -3 }, { 4634, 10, -3 }, { 3134, 10, -3 }, { 4134, 10, -3 }, { -366, 10, -3 }, { 2634, 10, -3 }, { 1134, 10, -3 }, { 1634, 10, -3 }, { 3134, 10, -3 }, { 1634, 10, -3 }, { 2634, 10, -3 }, { 50989, 10, -4 }, { 34174, 10, -4 }, { 38923, 10, -4 }, { 51077, 10, -4 }, { 55826, 10, -4 }, { -3841, 10, -3 }, { -3841, 10, -3 }, { -19737, 10, -4 }, { -12834, 10, -4 }, { -27584, 10, -4 }, { -34486, 10, -4 }, { -8911, 10, -4 }, { -8911, 10, -4 }, { -3841, 10, -3 }, { -3841, 10, -3 }, { -8911, 10, -4 }, { -8911, 10, -4 }, { 3097, 10, -3 }, { -13291, 10, -4 }, { -2176, 10, -3 }, { -2403, 10, -3 }, { -1556, 10, -3 }, { -3176, 10, -3 }, { -746, 10, -3 }, { -1676, 10, -3 }, { 5254, 10, -3 }, { 4444, 10, -3 }, { -176, 10, -3 }, { 1324, 10, -3 }, { 3754, 10, -3 }, { 1324, 10, -3 }, { 2944, 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, 10, 10, 12, 12, 24, 24, 27, 28, 29, 30, 33, 33, 35, 36, 39, 39, 40, 40, 42, 43 }, aid2 { 26, 34, 26, 33, 34, 36, 27, 28, 29, 30, 32, 32, 34, 35, 37, 37, 41, 42, 41, 43, 44, 44 } } } } } }, 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 { 996, 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 10 }, { 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 3 }, { 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 8 }, { 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 '00000371F07BB1804000000000000000000018000001600000003C78 8100000000005801FC00001F04100000000D08C1DE1433D1B3C81008AC032572740083F0AD611A 390998353874988860F2E09991942008689502C8C8271080C00E88000040001000001000008000 200000000000000000'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-[5-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluorome thyl)phenyl]carbamoylamino]phenyl]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarb oxamide" }, { 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-[5-[3-[[[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluorom ethyl)anilino]-oxomethyl]amino]phenyl]-2-thiazolo[5,4-b]pyridinyl]cyclopropane carboxamide" }, { 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-[5-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trif luoromethyl)phenyl]carbamoylamino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyc lopropanecarboxamide" }, { 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-[5-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluorome thyl)phenyl]carbamoylamino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropa necarboxamide" }, { 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-[5-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluorome thyl)phenyl]carbamoylamino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropa necarboxamide" }, { 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-[5-[3-[[4-[(4-ethylpiperazino)methyl]-3-(trifluoromethyl )phenyl]carbamoylamino]phenyl]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxam ide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C31H32F3N7O2S/c1-2-40-12-14-41(15-13-40)18-21-8-9 -23(17-24(21)31(32,33)34)36-29(43)35-22-5-3-4-20(16-22)25-10-11-26-28(37-25)44 -30(38-26)39-27(42)19-6-7-19/h3-5,8-11,16-17,19H,2,6-7,12-15,18H2,1H3,(H2,35,3 6,43)(H,38,39,42)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JBCJJEHPSVVXAK-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 { 47, 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 "623.22902895" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C31H32F3N7O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "623.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)NC3=CC=CC(=C3)C4=NC5=C(C= C4)N=C(S5)NC(=O)C6CC6)C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)NC3=CC=CC(=C3)C4=NC5=C(C= C4)N=C(S5)NC(=O)C6CC6)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 "2021.10.14" }, value fval { 131, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "623.22902895" } }, count { heavy-atom 44, 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 } } }