PC-Compounds ::= { { id { id cid 20970028 }, 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 }, element { s, f, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 20, 20, 20, 21, 21, 21, 22, 22, 24, 24, 25, 25, 26 }, aid2 { 3, 4, 8, 12, 23, 14, 15, 11, 14, 15, 13, 30, 19, 26, 11, 12, 16, 27, 28, 18, 20, 21, 29, 17, 19, 22, 31, 19, 24, 23, 32, 33, 34, 35, 36, 37, 38, 23, 39, 25, 40, 26, 41, 42 }, order { double, double, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 82619, 10, -4 }, { 82619, 10, -4 }, { 87619, 10, -4 }, { 73958, 10, -4 }, { 49889, 10, -4 }, { 49889, 10, -4 }, { 52619, 10, -4 }, { 91279, 10, -4 }, { 2866, 10, -3 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 99939, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 3732, 10, -3 }, { 82619, 10, -4 }, { 3732, 10, -3 }, { 1086, 10, -2 }, { 99939, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 68445, 10, -4 }, { 61542, 10, -4 }, { 99939, 10, -4 }, { 91279, 10, -4 }, { 56419, 10, -4 }, { 88819, 10, -4 }, { 1055, 10, -2 }, { 113969, 10, -4 }, { 1117, 10, -2 }, { 106139, 10, -4 }, { 99939, 10, -4 }, { 93739, 10, -4 }, { 64519, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 8544, 10, -4 }, { -26097, 10, -4 }, { 17204, 10, -4 }, { 13544, 10, -4 }, { 26097, 10, -4 }, { -9008, 10, -4 }, { 8544, 10, -4 }, { 3544, 10, -4 }, { -1456, 10, -4 }, { -116, 10, -4 }, { 8544, 10, -4 }, { -116, 10, -4 }, { 8544, 10, -4 }, { 16592, 10, -4 }, { 497, 10, -4 }, { -8776, 10, -4 }, { 13544, 10, -4 }, { -8776, 10, -4 }, { 3544, 10, -4 }, { 3544, 10, -4 }, { 18544, 10, -4 }, { -17436, 10, -4 }, { -17436, 10, -4 }, { 18544, 10, -4 }, { 13544, 10, -4 }, { 3544, 10, -4 }, { 10665, 10, -4 }, { 1465, 10, -3 }, { 2344, 10, -4 }, { -2656, 10, -4 }, { -8776, 10, -4 }, { -8776, 10, -4 }, { -1825, 10, -4 }, { 444, 10, -4 }, { 8914, 10, -4 }, { 18544, 10, -4 }, { 24744, 10, -4 }, { 18544, 10, -4 }, { -22806, 10, -4 }, { 24744, 10, -4 }, { 16644, 10, -4 }, { 444, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 12, 16, 17, 17, 18, 22, 24, 25 }, aid2 { 19, 26, 12, 16, 18, 22, 19, 24, 23, 23, 25, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 663, 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { 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 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 "2021.05.07" }, value binary '00000371E07B39004000000000000000000000000001600000003C40 0000000000005801C000001F04104000000C28C1DE0C3E8193481002A80335775470C280303702 2008D8B9B864D80860FAC0D5B1942188609620C8C9C71D89000E00000000000400000000000000 080000000000000000'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 "2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N -isopropyl-benzenesulfonamide" }, { 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 "2-[(5,7-dioxo-6-pyrrolo[3,4-b]pyridinyl)methyl]-5-fluoro-N -propan-2-ylbenzenesulfonamide" }, { 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 "2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-< I>N-propan-2-ylbenzenesulfonamide" }, { 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 "2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N -propan-2-ylbenzenesulfonamide" }, { 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 "2-[[5,7-bis(oxidanylidene)pyrrolo[3,4-b]pyridin-6-yl]methy l]-5-fluoranyl-N-propan-2-yl-benzenesulfonamide" }, { 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 "2-[(5,7-diketopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro- N-isopropyl-benzenesulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H16FN3O4S/c1-10(2)20-26(24,25)14-8-12(18)6-5-1 1(14)9-21-16(22)13-4-3-7-19-15(13)17(21)23/h3-8,10,20H,9H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YTBXGTPTMVIZEM-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 { 15, 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 "377.08455534" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H16FN3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "377.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)NS(=O)(=O)C1=C(C=CC(=C1)F)CN2C(=O)C3=C(C2=O)N=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)NS(=O)(=O)C1=C(C=CC(=C1)F)CN2C(=O)C3=C(C2=O)N=CC=C3" }, { 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 { 105, 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 "377.08455534" } }, count { heavy-atom 26, 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 } } }