PC-Compounds ::= { { id { id cid 20939726 }, 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 }, 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, 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, 5, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 26, 26, 28, 28, 29, 30, 30, 31, 31, 32, 32, 32, 33 }, aid2 { 3, 4, 8, 12, 14, 16, 19, 32, 24, 25, 11, 13, 18, 24, 25, 27, 33, 14, 34, 35, 17, 19, 16, 20, 36, 37, 17, 18, 21, 23, 40, 38, 39, 22, 28, 41, 22, 42, 43, 29, 44, 26, 27, 27, 30, 29, 45, 46, 31, 47, 33, 48, 49, 50, 51, 52 }, order { double, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 4666, 10, -3 }, { 4666, 10, -3 }, { 5666, 10, -3 }, { 3666, 10, -3 }, { 2934, 10, -3 }, { 81533, 10, -4 }, { 46428, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 53981, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 72028, 10, -4 }, { 55934, 10, -4 }, { 68981, 10, -4 }, { 58981, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 73981, 10, -4 }, { 68981, 10, -4 }, { 2068, 10, -3 }, { 58981, 10, -4 }, { 57441, 10, -4 }, { 61426, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 70087, 10, -4 }, { 66101, 10, -4 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 4666, 10, -3 }, { 32631, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 80181, 10, -4 }, { 72081, 10, -4 }, { 1758, 10, -3 }, { 1531, 10, -3 }, { 2378, 10, -3 }, { 55881, 10, -4 } }, y { { 21136, 10, -4 }, { 51136, 10, -4 }, { 21136, 10, -4 }, { 21136, 10, -4 }, { 11136, 10, -4 }, { -21593, 10, -4 }, { -21593, 10, -4 }, { 31136, 10, -4 }, { -18864, 10, -4 }, { -42822, 10, -4 }, { 36136, 10, -4 }, { 11136, 10, -4 }, { 36136, 10, -4 }, { 46136, 10, -4 }, { -3864, 10, -4 }, { 46136, 10, -4 }, { 6136, 10, -4 }, { -8864, 10, -4 }, { 6136, 10, -4 }, { 3079, 10, -3 }, { -8864, 10, -4 }, { -3864, 10, -4 }, { 51483, 10, -4 }, { -247, 10, -2 }, { -247, 10, -2 }, { -34162, 10, -4 }, { -34162, 10, -4 }, { 35928, 10, -4 }, { 46344, 10, -4 }, { -42822, 10, -4 }, { -51483, 10, -4 }, { 6136, 10, -4 }, { -51483, 10, -4 }, { 3031, 10, -3 }, { 37213, 10, -4 }, { 4506, 10, -3 }, { 51962, 10, -4 }, { -9941, 10, -4 }, { -3038, 10, -4 }, { 9236, 10, -4 }, { 2459, 10, -3 }, { -15064, 10, -4 }, { -6964, 10, -4 }, { 57682, 10, -4 }, { 32807, 10, -4 }, { 49465, 10, -4 }, { -42822, 10, -4 }, { -56852, 10, -4 }, { 11505, 10, -4 }, { 3036, 10, -4 }, { 767, 10, -4 }, { -56852, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 12, 12, 13, 13, 15, 15, 16, 19, 20, 21, 23, 26, 26, 28, 30, 31 }, aid2 { 27, 33, 17, 19, 16, 20, 17, 21, 23, 22, 28, 22, 29, 27, 30, 29, 31, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 861, 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 0 }, { 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 '00000371E07B38004000000000000000000000000001600000003C78 81000000000058B1D000001E04004000000C0CE1DE063EC793081402A80335775470C288303722 2008D83BBF6CD80E66FAC4F5BB9739A8E4C631D8E9C79DD9020E20000080000030004000010000 006000000000000000'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 "6-[[3-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-4-methoxy- phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione" }, { 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 "6-[[3-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-4-methoxyp henyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione" }, { 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 "6-[[3-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-4-methoxyp henyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione" }, { 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 "6-[[3-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-4-methoxyp henyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione" }, { 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 "6-[[3-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-4-methoxy- phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione" }, { 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 "6-[3-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-4-methoxy-b enzyl]pyrrolo[3,4-b]pyridine-5,7-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H19N3O6S/c1-31-19-9-8-15(14-25-22(27)16-5-4-10 -24-21(16)23(25)28)13-20(19)33(29,30)26-11-12-32-18-7-3-2-6-17(18)26/h2-10,13H ,11-12,14H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IPVIMXODZXLDKF-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 { 21, 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 "465.09945651" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H19N3O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "465.5" }, { 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)N4CCOC5 =CC=CC=C54" }, { 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)N4CCOC5 =CC=CC=C54" }, { 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 { 115, 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 "465.09945651" } }, count { heavy-atom 33, 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 } } }