PC-Compounds ::= { { id { id cid 20923142 }, 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, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 17, 18, 19, 19, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 3, 4, 8, 12, 15, 27, 17, 18, 10, 17, 18, 13, 32, 20, 26, 11, 28, 29, 14, 16, 14, 15, 22, 23, 30, 31, 21, 21, 33, 19, 20, 20, 24, 34, 35, 36, 37, 38, 39, 40, 25, 41, 26, 42, 43, 44, 45, 46 }, order { double, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { 62619, 10, -4 }, { 82619, 10, -4 }, { 71279, 10, -4 }, { 53958, 10, -4 }, { 49889, 10, -4 }, { 49889, 10, -4 }, { 52619, 10, -4 }, { 57619, 10, -4 }, { 2866, 10, -3 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 82619, 10, -4 }, { 57619, 10, -4 }, { 72619, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 92619, 10, -4 }, { 68445, 10, -4 }, { 61542, 10, -4 }, { 56419, 10, -4 }, { 56419, 10, -4 }, { 51419, 10, -4 }, { 80719, 10, -4 }, { 88819, 10, -4 }, { 52249, 10, -4 }, { 54519, 10, -4 }, { 62988, 10, -4 }, { 72619, 10, -4 }, { 78819, 10, -4 }, { 72619, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 92619, 10, -4 }, { 98819, 10, -4 }, { 92619, 10, -4 } }, y { { -13106, 10, -4 }, { -13106, 10, -4 }, { -18106, 10, -4 }, { -8106, 10, -4 }, { 39087, 10, -4 }, { 3982, 10, -4 }, { 21535, 10, -4 }, { -21767, 10, -4 }, { 11535, 10, -4 }, { 21535, 10, -4 }, { 12874, 10, -4 }, { -4446, 10, -4 }, { -30427, 10, -4 }, { 4214, 10, -4 }, { -4446, 10, -4 }, { 12874, 10, -4 }, { 29582, 10, -4 }, { 13487, 10, -4 }, { 26535, 10, -4 }, { 16535, 10, -4 }, { 4214, 10, -4 }, { -39087, 10, -4 }, { -30427, 10, -4 }, { 31535, 10, -4 }, { 26535, 10, -4 }, { 16535, 10, -4 }, { -13106, 10, -4 }, { 23655, 10, -4 }, { 2764, 10, -3 }, { -30427, 10, -4 }, { 4214, 10, -4 }, { -21767, 10, -4 }, { 18244, 10, -4 }, { 4214, 10, -4 }, { -35987, 10, -4 }, { -44456, 10, -4 }, { -42187, 10, -4 }, { -36627, 10, -4 }, { -30427, 10, -4 }, { -24227, 10, -4 }, { 37735, 10, -4 }, { 29635, 10, -4 }, { 13435, 10, -4 }, { -19306, 10, -4 }, { -13106, 10, -4 }, { -6906, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 11, 11, 12, 12, 15, 16, 19, 19, 24, 25 }, aid2 { 20, 26, 14, 16, 14, 15, 21, 21, 20, 24, 25, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 675, 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 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 '00000371E07B38004000000000000000000000000001600000003C40 0000000000005801C000001E04104000000C2CC1DE063E8793481402A80335775470C288303722 2008D8BBBE6CD80C66FAC4F5BB9431A864D631C8E9C79DD9020E20000080000020004000010000 004000000000000000'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 "5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-isopropy l-2-methoxy-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 "5-[(5,7-dioxo-6-pyrrolo[3,4-b]pyridinyl)methyl]-2-methoxy- 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 "5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy- 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 "5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy- 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 "5-[[5,7-bis(oxidanylidene)pyrrolo[3,4-b]pyridin-6-yl]methy l]-2-methoxy-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 "5-[(5,7-diketopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-isoprop yl-2-methoxy-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/C18H19N3O5S/c1-11(2)20-27(24,25)15-9-12(6-7-14(15 )26-3)10-21-17(22)13-5-4-8-19-16(13)18(21)23/h4-9,11,20H,10H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BBAUGPSFIADKMT-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 { 14, 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 "389.10454189" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H19N3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "389.4" }, { 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)CN2C(=O)C3=C(C2=O)N=CC=C3)OC" }, { 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)CN2C(=O)C3=C(C2=O)N=CC=C3)OC" }, { 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 { 114, 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 "389.10454189" } }, count { heavy-atom 27, 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 } } }