PC-Compounds ::= { { id { id cid 16195593 }, 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 }, element { o, o, o, o, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 14, 16, 17, 18, 20, 20, 20 }, aid2 { 19, 21, 9, 9, 11, 17, 12, 18, 17, 21, 23, 19, 21, 27, 13, 15, 28, 29, 12, 13, 16, 15, 15, 16, 20, 22, 18, 19, 24, 25, 26 }, order { double, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 37817, 10, -4 }, { 2, 10, 0 }, { 81387, 10, -4 }, { 64068, 10, -4 }, { 55301, 10, -4 }, { 55301, 10, -4 }, { 37702, 10, -4 }, { 28641, 10, -4 }, { 72785, 10, -4 }, { 90602, 10, -4 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 72901, 10, -4 }, { 81962, 10, -4 }, { 81962, 10, -4 }, { 72901, 10, -4 }, { 46641, 10, -4 }, { 46641, 10, -4 }, { 37702, 10, -4 }, { 90602, 10, -4 }, { 28641, 10, -4 }, { 72829, 10, -4 }, { 37773, 10, -4 }, { 87482, 10, -4 }, { 9596, 10, -3 }, { 93723, 10, -4 }, { 23284, 10, -4 }, { 95984, 10, -4 }, { 90579, 10, -4 } }, y { { -22896, 10, -4 }, { 7692, 10, -4 }, { 22896, 10, -4 }, { 22696, 10, -4 }, { 745, 10, -3 }, { -1255, 10, -3 }, { 7797, 10, -4 }, { -7758, 10, -4 }, { 17796, 10, -4 }, { 7692, 10, -4 }, { 245, 10, -3 }, { -755, 10, -3 }, { 7797, 10, -4 }, { -7758, 10, -4 }, { 2658, 10, -4 }, { -12896, 10, -4 }, { 245, 10, -3 }, { -755, 10, -3 }, { -12896, 10, -4 }, { -12791, 10, -4 }, { 2658, 10, -4 }, { -19096, 10, -4 }, { 13996, 10, -4 }, { -18149, 10, -4 }, { -15912, 10, -4 }, { -7434, 10, -4 }, { -10879, 10, -4 }, { 4612, 10, -4 }, { 13892, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 8, 8, 11, 11, 12, 13, 14, 14, 17, 18 }, aid2 { 11, 17, 12, 18, 17, 21, 19, 21, 12, 13, 16, 15, 15, 16, 18, 19 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 494, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C073B8000000000000000000000000000000000000003C58 80000000000000B1F000001E00140000000C08819E0033F0B2D85000A9032772770082802D2712 20219821B074DA8860EAC0D1F19424886885A2C8C8671080000E08008040040200201001008008 040040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-amino-7-methyl-9-nitro-1H-benzo[g]pteridine-2,4-dione" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-amino-7-methyl-9-nitro-1H-benzo[g]pteridine-2,4-dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-amino-7-methyl-9-nitro-1H-benzo[g]pteridine-2,4-d ione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-amino-7-methyl-9-nitro-1H-benzo[g]pteridine-2,4-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-azanyl-7-methyl-9-nitro-1H-benzo[g]pteridine-2,4-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-amino-7-methyl-9-nitro-1H-benzo[g]pteridine-2,4-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C11H8N6O4/c1-3-2-4-6(8(5(3)12)17(20)21)14-9-7(13- 4)10(18)16-11(19)15-9/h2H,12H2,1H3,(H2,14,15,16,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "XGBHHSJBHHCUHP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 5, 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 "288.06070276" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C11H8N6O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "288.22" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC2=C(C(=C1N)[N+](=O)[O-])N=C3C(=N2)C(=O)NC(=O)N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC2=C(C(=C1N)[N+](=O)[O-])N=C3C(=N2)C(=O)NC(=O)N3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 156, 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 "288.06070276" } }, count { heavy-atom 21, 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 } } }