PC-Compounds ::= { { id { id cid 1006298 }, 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 }, element { s, f, 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, 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, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 15, 16, 16, 16, 17, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 12, 17, 18, 18, 18, 27, 20, 12, 13, 14, 35, 36, 20, 23, 39, 11, 12, 14, 15, 18, 15, 16, 17, 32, 19, 33, 34, 20, 21, 22, 24, 37, 25, 38, 27, 28, 26, 40, 26, 41, 42, 29, 30, 43, 31, 44, 31, 45, 46 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, double, single, 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 }, conformers { { x { { 81424, 10, -4 }, { 63301, 10, -4 }, { 53301, 10, -4 }, { 73301, 10, -4 }, { 11226, 10, -3 }, { 10226, 10, -3 }, { 63301, 10, -4 }, { 8453, 10, -3 }, { 10226, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 81424, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 8726, 10, -3 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 9726, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 11226, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 11726, 10, -3 }, { 11726, 10, -3 }, { 12726, 10, -3 }, { 12726, 10, -3 }, { 13226, 10, -3 }, { 49272, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 90597, 10, -4 }, { 8039, 10, -3 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 9916, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 11416, 10, -3 }, { 13036, 10, -3 }, { 13036, 10, -3 }, { 13846, 10, -3 } }, y { { -10057, 10, -4 }, { 2799, 10, -3 }, { 1799, 10, -3 }, { 1799, 10, -3 }, { -2799, 10, -3 }, { 6651, 10, -4 }, { -1201, 10, -3 }, { 15543, 10, -4 }, { -1067, 10, -3 }, { 299, 10, -3 }, { 799, 10, -3 }, { -701, 10, -3 }, { -701, 10, -3 }, { 6038, 10, -4 }, { 299, 10, -3 }, { -1201, 10, -3 }, { -201, 10, -3 }, { 1799, 10, -3 }, { -701, 10, -3 }, { -201, 10, -3 }, { -1201, 10, -3 }, { 299, 10, -3 }, { -1067, 10, -3 }, { -701, 10, -3 }, { 799, 10, -3 }, { 299, 10, -3 }, { -1933, 10, -3 }, { -201, 10, -3 }, { -1933, 10, -3 }, { -201, 10, -3 }, { -1067, 10, -3 }, { 609, 10, -3 }, { -16759, 10, -4 }, { -16759, 10, -4 }, { 16822, 10, -4 }, { 20158, 10, -4 }, { -1821, 10, -3 }, { 609, 10, -3 }, { -16039, 10, -4 }, { -1011, 10, -3 }, { 1419, 10, -3 }, { 609, 10, -3 }, { 336, 10, -3 }, { -247, 10, -2 }, { 336, 10, -3 }, { -1067, 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, 7, 7, 10, 10, 10, 11, 13, 14, 19, 19, 21, 22, 23, 23, 24, 25, 27, 28, 29, 30 }, aid2 { 12, 17, 12, 13, 11, 12, 14, 15, 15, 17, 21, 22, 24, 25, 27, 28, 26, 26, 29, 30, 31, 31 } } } } } }, 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 { 63, 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 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 4 }, { 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 '00000371C07B21C04000000000000000000000000001200000003C60 8000000000005801FC00001F04100000000C0881DE1830C1D2C81008AC032572540083D0A0650A 380898353064D808207AE0D5D184258C609400E8C9471889C08E80000000000000000000000000 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 "3-amino-6-benzyl-N-(2-fluorophenyl)-4-(trifluoromethyl)thi eno[2,3-b]pyridine-2-carboxamide" }, { 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-amino-N-(2-fluorophenyl)-6-(phenylmethyl)-4-(trifluorome thyl)-2-thieno[2,3-b]pyridinecarboxamide" }, { 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-amino-6-benzyl-N-(2-fluorophenyl)-4-(trifluoromet hyl)thieno[2,3-b]pyridine-2-carboxamide" }, { 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-amino-6-benzyl-N-(2-fluorophenyl)-4-(trifluoromethyl)thi eno[2,3-b]pyridine-2-carboxamide" }, { 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-azanyl-N-(2-fluorophenyl)-6-(phenylmethyl)-4-(trifluorom ethyl)thieno[2,3-b]pyridine-2-carboxamide" }, { 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-amino-6-benzyl-N-(2-fluorophenyl)-4-(trifluoromethyl)thi eno[2,3-b]pyridine-2-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H15F4N3OS/c23-15-8-4-5-9-16(15)29-20(30)19-18( 27)17-14(22(24,25)26)11-13(28-21(17)31-19)10-12-6-2-1-3-7-12/h1-9,11H,10,27H2, (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 "BLZICZKXDZKEKR-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 { 62, 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 "445.08719593" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H15F4N3OS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "445.4" }, { 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=C(C=C1)CC2=CC(=C3C(=C(SC3=N2)C(=O)NC4=CC=CC=C4F)N)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 "C1=CC=C(C=C1)CC2=CC(=C3C(=C(SC3=N2)C(=O)NC4=CC=CC=C4F)N)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 { 962, 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 "445.08719593" } }, count { heavy-atom 31, 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 } } }