PC-Compounds ::= { { id { id cid 20923121 }, 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 }, element { s, o, 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, c, c, 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, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 19, 19, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 30 }, aid2 { 3, 4, 9, 13, 18, 28, 15, 17, 24, 30, 11, 15, 17, 22, 36, 20, 26, 12, 31, 32, 14, 19, 14, 18, 33, 16, 20, 23, 20, 21, 21, 34, 35, 24, 37, 38, 25, 39, 27, 26, 40, 41, 29, 42, 43, 44, 45, 30, 46, 47 }, order { double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, 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, 47 }, conformers { { x { { 62619, 10, -4 }, { 82619, 10, -4 }, { 71279, 10, -4 }, { 53958, 10, -4 }, { 49889, 10, -4 }, { 49889, 10, -4 }, { 61686, 10, -4 }, { 52619, 10, -4 }, { 57619, 10, -4 }, { 2866, 10, -3 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 3732, 10, -3 }, { 82619, 10, -4 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 57619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 47674, 10, -4 }, { 92619, 10, -4 }, { 45594, 10, -4 }, { 54255, 10, -4 }, { 68445, 10, -4 }, { 61542, 10, -4 }, { 56419, 10, -4 }, { 80719, 10, -4 }, { 88819, 10, -4 }, { 51419, 10, -4 }, { 67368, 10, -4 }, { 67368, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 43525, 10, -4 }, { 92619, 10, -4 }, { 98819, 10, -4 }, { 92619, 10, -4 }, { 3993, 10, -3 }, { 54903, 10, -4 } }, y { { -5193, 10, -4 }, { -5193, 10, -4 }, { -10193, 10, -4 }, { -193, 10, -4 }, { 47, 10, -1 }, { 11896, 10, -4 }, { -40309, 10, -4 }, { 29448, 10, -4 }, { -13853, 10, -4 }, { 19448, 10, -4 }, { 29448, 10, -4 }, { 20788, 10, -4 }, { 3467, 10, -4 }, { 12128, 10, -4 }, { 37495, 10, -4 }, { 34448, 10, -4 }, { 21401, 10, -4 }, { 3467, 10, -4 }, { 20788, 10, -4 }, { 24448, 10, -4 }, { 12128, 10, -4 }, { -22514, 10, -4 }, { 39448, 10, -4 }, { -31174, 10, -4 }, { 34448, 10, -4 }, { 24448, 10, -4 }, { -32219, 10, -4 }, { -5193, 10, -4 }, { -42, 10, -1 }, { -47, 10, -1 }, { 31568, 10, -4 }, { 35554, 10, -4 }, { 12128, 10, -4 }, { 26157, 10, -4 }, { 12128, 10, -4 }, { -13853, 10, -4 }, { -26499, 10, -4 }, { -18528, 10, -4 }, { 45648, 10, -4 }, { 37548, 10, -4 }, { 21348, 10, -4 }, { -27612, 10, -4 }, { -11393, 10, -4 }, { -5193, 10, -4 }, { 1007, 10, -4 }, { -44522, 10, -4 }, { -53167, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 10, 10, 12, 12, 13, 13, 16, 16, 18, 19, 23, 24, 25, 27, 29 }, aid2 { 24, 30, 20, 26, 14, 19, 14, 18, 20, 23, 21, 21, 25, 27, 26, 29, 30 } } } } } }, 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 { 754, 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 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 7 }, { 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 '00000371E07B38004000000000000000000000000001624000003C40 0000000000005801F000001E04104000000C0CE1DE063E8793481442A803BD77D470C288303722 2008D8BBBE6CD80E66FAC4F5BB9739A8E4C631C8E9C79DD9020E20000080000020004000010000 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-(2-furyl methyl)-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]-N-(2-furan ylmethyl)-2-methoxybenzenesulfonamide" }, { 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]-N-( furan-2-ylmethyl)-2-methoxybenzenesulfonamide" }, { 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]-N-(furan-2 -ylmethyl)-2-methoxybenzenesulfonamide" }, { 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]-N-(furan-2-ylmethyl)-2-methoxy-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-(2-furf uryl)-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/C20H17N3O6S/c1-28-16-7-6-13(10-17(16)30(26,27)22- 11-14-4-3-9-29-14)12-23-19(24)15-5-2-8-21-18(15)20(23)25/h2-10,22H,11-12H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VCKGTDUIJFMUDS-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 { 12, 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 "427.08380644" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H17N3O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "427.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)CN2C(=O)C3=C(C2=O)N=CC=C3)S(=O)(=O)NCC4=CC =CO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)CN2C(=O)C3=C(C2=O)N=CC=C3)S(=O)(=O)NCC4=CC =CO4" }, { 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 { 127, 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 "427.08380644" } }, count { heavy-atom 30, 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 } } }