PC-Compounds ::= { { id { id cid 20923126 }, 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, 53 }, 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, c, c, c, h, h, h, h, 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, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 27, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 2, 3, 7, 16, 18, 27, 23, 24, 10, 12, 20, 23, 24, 26, 30, 11, 15, 31, 13, 32, 33, 14, 34, 35, 14, 36, 37, 38, 39, 40, 41, 42, 17, 18, 19, 43, 21, 20, 22, 44, 45, 22, 46, 47, 25, 26, 26, 28, 48, 49, 50, 29, 51, 30, 52, 53 }, order { double, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 15, below 31, parity any, type tetrahedral } }, 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, 53 }, conformers { { x { { 62619, 10, -4 }, { 71279, 10, -4 }, { 53958, 10, -4 }, { 82619, 10, -4 }, { 49889, 10, -4 }, { 49889, 10, -4 }, { 57619, 10, -4 }, { 52619, 10, -4 }, { 2866, 10, -3 }, { 47619, 10, -4 }, { 42619, 10, -4 }, { 62619, 10, -4 }, { 47619, 10, -4 }, { 57619, 10, -4 }, { 42619, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 92619, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 50719, 10, -4 }, { 37869, 10, -4 }, { 37869, 10, -4 }, { 67368, 10, -4 }, { 67368, 10, -4 }, { 41793, 10, -4 }, { 48695, 10, -4 }, { 56542, 10, -4 }, { 63445, 10, -4 }, { 47988, 10, -4 }, { 39519, 10, -4 }, { 37249, 10, -4 }, { 56419, 10, -4 }, { 68445, 10, -4 }, { 61542, 10, -4 }, { 88819, 10, -4 }, { 80719, 10, -4 }, { 92619, 10, -4 }, { 98819, 10, -4 }, { 92619, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -13106, 10, -4 }, { -18106, 10, -4 }, { -8106, 10, -4 }, { -13106, 10, -4 }, { 39087, 10, -4 }, { 3982, 10, -4 }, { -21767, 10, -4 }, { 21535, 10, -4 }, { 11535, 10, -4 }, { -21767, 10, -4 }, { -30427, 10, -4 }, { -30427, 10, -4 }, { -39087, 10, -4 }, { -39087, 10, -4 }, { -13106, 10, -4 }, { -4446, 10, -4 }, { 4214, 10, -4 }, { -4446, 10, -4 }, { 12874, 10, -4 }, { 21535, 10, -4 }, { 4214, 10, -4 }, { 12874, 10, -4 }, { 29582, 10, -4 }, { 13487, 10, -4 }, { 26535, 10, -4 }, { 16535, 10, -4 }, { -13106, 10, -4 }, { 31535, 10, -4 }, { 26535, 10, -4 }, { 16535, 10, -4 }, { -16397, 10, -4 }, { -26442, 10, -4 }, { -34412, 10, -4 }, { -34412, 10, -4 }, { -26442, 10, -4 }, { -41208, 10, -4 }, { -45193, 10, -4 }, { -45193, 10, -4 }, { -41208, 10, -4 }, { -10006, 10, -4 }, { -7737, 10, -4 }, { -16206, 10, -4 }, { 4214, 10, -4 }, { 23655, 10, -4 }, { 2764, 10, -3 }, { 4214, 10, -4 }, { 18244, 10, -4 }, { -19306, 10, -4 }, { -13106, 10, -4 }, { -6906, 10, -4 }, { 37735, 10, -4 }, { 29635, 10, -4 }, { 13435, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 16, 16, 17, 18, 19, 21, 25, 25, 28, 29 }, aid2 { 26, 30, 15, 17, 18, 19, 21, 22, 22, 26, 28, 29, 30 } } } } } }, 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 { 767, 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 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 '00000371E07B38004000000000000000000000000001600000003C58 8000000000005801C000001E04004000000C2CC1DE063E8793081402A80335775470C288303722 2008D83BBE6CD80C66FAC4F5BB9431A864C631C8E9C79DD9020E20000080000020004000010000 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 "6-[[4-methoxy-3-[(2-methyl-1-piperidyl)sulfonyl]phenyl]met hyl]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-[[4-methoxy-3-[(2-methyl-1-piperidinyl)sulfonyl]phenyl]m ethyl]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-[[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]met hyl]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-[[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]met hyl]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-[[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonyl-phenyl]me thyl]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-[4-methoxy-3-(2-methylpiperidino)sulfonyl-benzyl]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/C21H23N3O5S/c1-14-6-3-4-11-24(14)30(27,28)18-12-1 5(8-9-17(18)29-2)13-23-20(25)16-7-5-10-22-19(16)21(23)26/h5,7-10,12,14H,3-4,6, 11,13H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BKSSUWJVUFJNKW-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 "429.13584202" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H23N3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "429.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCCCN1S(=O)(=O)C2=C(C=CC(=C2)CN3C(=O)C4=C(C3=O)N=CC=C4) OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCCCN1S(=O)(=O)C2=C(C=CC(=C2)CN3C(=O)C4=C(C3=O)N=CC=C4) 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 { 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 "429.13584202" } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }