PC-Compounds ::= { { id { id cid 49839583 }, 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 }, element { s, f, f, f, f, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 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, 38, 39, 39, 40, 40, 41, 42, 43, 43, 44 }, aid2 { 26, 34, 32, 32, 32, 42, 17, 37, 18, 19, 22, 20, 21, 23, 17, 26, 62, 26, 33, 31, 37, 69, 34, 36, 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, 32, 30, 66, 31, 67, 31, 68, 34, 35, 38, 70, 38, 39, 40, 71, 41, 42, 41, 43, 72, 44, 44, 73, 74 }, order { single, 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, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, 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, 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 }, conformers { { x { { 98744, 10, -4 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 54641, 10, -4 }, { 11458, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 11458, 10, -3 }, { 98744, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 12958, 10, -3 }, { 138241, 10, -4 }, { 138241, 10, -4 }, { 11958, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 10458, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 127976, 10, -4 }, { 13612, 10, -3 }, { 144346, 10, -4 }, { 144346, 10, -4 }, { 13612, 10, -3 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 11768, 10, -3 }, { 74422, 10, -4 }, { 80622, 10, -4 }, { 86822, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 40611, 10, -4 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 40611, 10, -4 } }, y { { 38292, 10, -4 }, { -2866, 10, -3 }, { -15, 10, -1 }, { -3232, 10, -3 }, { 5134, 10, -3 }, { 6366, 10, -3 }, { 634, 10, -3 }, { -3866, 10, -3 }, { -4866, 10, -3 }, { 4634, 10, -3 }, { 54387, 10, -4 }, { 634, 10, -3 }, { 3634, 10, -3 }, { 55, 10, -1 }, { 5, 10, 0 }, { 6, 10, 0 }, { 55, 10, -1 }, { -3366, 10, -3 }, { -4866, 10, -3 }, { -3866, 10, -3 }, { -5366, 10, -3 }, { -3366, 10, -3 }, { -5366, 10, -3 }, { -2366, 10, -3 }, { -6366, 10, -3 }, { 4634, 10, -3 }, { -1866, 10, -3 }, { -1866, 10, -3 }, { -866, 10, -3 }, { -866, 10, -3 }, { -366, 10, -3 }, { -2366, 10, -3 }, { 5134, 10, -3 }, { 4134, 10, -3 }, { 5634, 10, -3 }, { 4134, 10, -3 }, { 1134, 10, -3 }, { 5134, 10, -3 }, { 3634, 10, -3 }, { 2134, 10, -3 }, { 2634, 10, -3 }, { 4134, 10, -3 }, { 2634, 10, -3 }, { 3634, 10, -3 }, { 60989, 10, -4 }, { 44174, 10, -4 }, { 48923, 10, -4 }, { 61077, 10, -4 }, { 65826, 10, -4 }, { -28911, 10, -4 }, { -28911, 10, -4 }, { -47584, 10, -4 }, { -54486, 10, -4 }, { -39737, 10, -4 }, { -32834, 10, -4 }, { -5841, 10, -3 }, { -5841, 10, -3 }, { -32584, 10, -4 }, { -39486, 10, -4 }, { -54737, 10, -4 }, { -47834, 10, -4 }, { 4097, 10, -3 }, { -6366, 10, -3 }, { -6986, 10, -3 }, { -6366, 10, -3 }, { -2176, 10, -3 }, { -556, 10, -3 }, { -556, 10, -3 }, { 944, 10, -3 }, { 6254, 10, -3 }, { 5444, 10, -3 }, { 2324, 10, -3 }, { 2324, 10, -3 }, { 3944, 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, 11, 11, 13, 13, 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, 31, 31, 34, 35, 38, 38, 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 { 101, 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 "2021.10.14" }, value ival 11 }, { 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 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 '00000371E07BB1C04000000000000000000018000001600000003C78 8100000000005801FC00001F04100000000D08C1DE1C33D1B3C81008AC032572740083F0AD651A 390998353874D88860F2E09D91942108689502C8C9A71889C09E88000240001000001000048000 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 "3-[2-(cyclopropanecarbonylamino)thiazolo[5,4-b]pyridin-5-y l]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-fluoro-be nzamide" }, { 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 "3-[2-[[cyclopropyl(oxo)methyl]amino]-5-thiazolo[5,4-b]pyri dinyl]-N-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-4-fluor obenzamide" }, { 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 "3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyrid in-5-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl ]-4-fluorobenzamide" }, { 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 "3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyrid in-5-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-flu orobenzamide" }, { 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 "3-[2-(cyclopropylcarbonylamino)-[1,3]thiazolo[5,4-b]pyridi n-5-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-fluo ranyl-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 "3-[2-(cyclopropanecarbonylamino)thiazolo[5,4-b]pyridin-5-y l]-N-[4-[(4-ethylpiperazino)methyl]-3-(trifluoromethyl)phenyl]-4-fluoro-benzam 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/C31H30F4N6O2S/c1-2-40-11-13-41(14-12-40)17-20-5-7 -21(16-23(20)31(33,34)35)36-28(43)19-6-8-24(32)22(15-19)25-9-10-26-29(37-25)44 -30(38-26)39-27(42)18-3-4-18/h5-10,15-16,18H,2-4,11-14,17H2,1H3,(H,36,43)(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 "HDXSSHQDDFZNCC-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 { 51, 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 "626.20870804" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C31H30F4N6O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "626.7" }, { 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)C3=CC(=C(C=C3)F)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)C3=CC(=C(C=C3)F)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 { 119, 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 "626.20870804" } }, 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 } } }