PC-Compounds ::= { { id { id cid 5282252 }, 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 }, element { o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18 }, aid2 { 19, 6, 6, 7, 30, 14, 19, 15, 18, 29, 9, 10, 14, 11, 20, 21, 12, 15, 13, 22, 23, 13, 24, 25, 26, 27, 16, 17, 17, 18, 28, 19 }, order { double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 71279, 10, -4 }, { 79939, 10, -4 }, { 22944, 10, -4 }, { 35836, 10, -4 }, { 71279, 10, -4 }, { 32729, 10, -4 }, { 53958, 10, -4 }, { 53798, 10, -4 }, { 62619, 10, -4 }, { 62778, 10, -4 }, { 71719, 10, -4 }, { 71799, 10, -4 }, { 45298, 10, -4 }, { 62619, 10, -4 }, { 45298, 10, -4 }, { 53958, 10, -4 }, { 35836, 10, -4 }, { 3, 10, 0 }, { 51618, 10, -4 }, { 47706, 10, -4 }, { 66751, 10, -4 }, { 58769, 10, -4 }, { 73764, 10, -4 }, { 77835, 10, -4 }, { 77899, 10, -4 }, { 73935, 10, -4 }, { 53958, 10, -4 }, { 3687, 10, -3 }, { 21018, 10, -4 } }, y { { -92, 10, -4 }, { -20092, 10, -4 }, { -5092, 10, -4 }, { -19707, 10, -4 }, { 7955, 10, -4 }, { -10092, 10, -4 }, { -17645, 10, -4 }, { 9908, 10, -4 }, { 20323, 10, -4 }, { 4908, 10, -4 }, { 256, 10, -2 }, { 9976, 10, -4 }, { 20392, 10, -4 }, { 4908, 10, -4 }, { -5092, 10, -4 }, { -5092, 10, -4 }, { -10092, 10, -4 }, { -814, 10, -3 }, { -92, 10, -4 }, { 26127, 10, -4 }, { 19168, 10, -4 }, { 3036, 10, -3 }, { 30329, 10, -4 }, { 4123, 10, -4 }, { 1099, 10, -3 }, { 19284, 10, -4 }, { 26213, 10, -4 }, { -16292, 10, -4 }, { -2226, 10, -3 }, { -256, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 10, 14, 15, 16 }, aid2 { 10, 14, 15, 16, 17, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 619, 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 5 }, { 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 2 }, { 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 1 }, { 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 '00000371C07338000000000000000000000000000001000000002040 00000000000040800000001E00140800000C08818000000002504000A903257257008000002002 00200800A000580840020080000000000080000881031080800000000000000000000000000000 000000000000000000'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 "3-(hydroxyamino)-5-nitro-6,7,8,9-tetrahydrobenzo[g]indol-2 -one" }, { 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 "3-(hydroxyamino)-5-nitro-6,7,8,9-tetrahydrobenzo[g]indol-2 -one" }, { 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 "3-(hydroxyamino)-5-nitro-6,7,8,9-tetrahydrobenzo[g]indol-2 -one" }, { 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 "3-(hydroxyamino)-5-nitro-6,7,8,9-tetrahydrobenzo[g]indol-2 -one" }, { 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-nitro-3-(oxidanylamino)-6,7,8,9-tetrahydrobenzo[g]indol- 2-one" }, { 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 "3-(hydroxyamino)-5-nitro-6,7,8,9-tetrahydrobenz[g]indol-2- one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C12H11N3O4/c16-12-11(14-17)8-5-9(15(18)19)6-3-1-2 -4-7(6)10(8)13-12/h5,17H,1-4H2,(H,13,14,16)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SCDBMLHUXJBJSS-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 { 16, 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 "261.07495584" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C12H11N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "261.23" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC2=C(C1)C(=CC3=C(C(=O)N=C23)NO)[N+](=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC2=C(C1)C(=CC3=C(C(=O)N=C23)NO)[N+](=O)[O-]" }, { 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 { 108, 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 "261.07495584" } }, count { heavy-atom 19, 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 } } }