PC-Compounds ::= { { id { id cid 66633095 }, 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 }, element { br, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 13, 14, 14, 15, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 12, 15, 18, 16, 19, 6, 9, 17, 10, 13, 12, 8, 9, 12, 10, 11, 13, 14, 15, 20, 21, 16, 22, 16, 23, 24, 25, 26, 27, 28, 29, 30, 31 }, order { single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, 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 }, conformers { { x { { 22729, 10, -4 }, { 5274, 10, -3 }, { 70479, 10, -4 }, { 25836, 10, -4 }, { 52619, 10, -4 }, { 2, 10, 0 }, { 35298, 10, -4 }, { 43958, 10, -4 }, { 35298, 10, -4 }, { 52619, 10, -4 }, { 43798, 10, -4 }, { 25836, 10, -4 }, { 43958, 10, -4 }, { 61719, 10, -4 }, { 52778, 10, -4 }, { 61799, 10, -4 }, { 22729, 10, -4 }, { 4406, 10, -3 }, { 7912, 10, -3 }, { 38393, 10, -4 }, { 43958, 10, -4 }, { 67052, 10, -4 }, { 16836, 10, -4 }, { 20803, 10, -4 }, { 28623, 10, -4 }, { 4714, 10, -3 }, { 38679, 10, -4 }, { 40981, 10, -4 }, { 75999, 10, -4 }, { 84477, 10, -4 }, { 8224, 10, -3 } }, y { { 5999, 10, -4 }, { 24139, 10, -4 }, { 13898, 10, -4 }, { -19601, 10, -4 }, { -16553, 10, -4 }, { -11553, 10, -4 }, { -6553, 10, -4 }, { -1553, 10, -4 }, { -16553, 10, -4 }, { -6553, 10, -4 }, { 8862, 10, -4 }, { -3506, 10, -4 }, { -21553, 10, -4 }, { -1485, 10, -4 }, { 14139, 10, -4 }, { 8931, 10, -4 }, { -29106, 10, -4 }, { 29106, 10, -4 }, { 8864, 10, -4 }, { 119, 10, -2 }, { -27753, 10, -4 }, { -4647, 10, -4 }, { -2718, 10, -3 }, { -34999, 10, -4 }, { -31032, 10, -4 }, { 34487, 10, -4 }, { 32185, 10, -4 }, { 23725, 10, -4 }, { 3507, 10, -4 }, { 5744, 10, -4 }, { 14222, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 10, 11, 14, 15 }, aid2 { 6, 9, 10, 13, 12, 8, 9, 12, 10, 11, 13, 14, 15, 16, 16 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 333, 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 4 }, { 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 2 }, { 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 '00000371C07330000010000000000000000000000001600000003C40 00000000000058B1FE00001E00480000013C0CC19E063EC6F2081400A20334674400928C2431B2 2410D8203EFCB80D66E2C4F0DB94B42A66C819CAEA17B0D0F30EA0400102000240004080020400 048000000000000000'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 "1-bromo-7,8-dimethoxy-3-methyl-pyrazolo[3,4-c]quinoline" }, { 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 "1-bromo-7,8-dimethoxy-3-methylpyrazolo[3,4-c]quinoline" }, { 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 "1-bromo-7,8-dimethoxy-3-methylpyrazolo[3,4-c]quinoline" }, { 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 "1-bromo-7,8-dimethoxy-3-methylpyrazolo[3,4-c]quinoline" }, { 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 "1-bromanyl-7,8-dimethoxy-3-methyl-pyrazolo[3,4-c]quinoline" }, { 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 "1-bromo-7,8-dimethoxy-3-methyl-pyrazolo[3,4-c]quinoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C13H12BrN3O2/c1-17-9-6-15-8-5-11(19-3)10(18-2)4-7 (8)12(9)13(14)16-17/h4-6H,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZXRWCRIMONJUDH-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 { 28, 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 "321.01129" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H12BrN3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "322.16" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C2=C(C3=CC(=C(C=C3N=C2)OC)OC)C(=N1)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C2=C(C3=CC(=C(C=C3N=C2)OC)OC)C(=N1)Br" }, { 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 { 492, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "321.01129" } }, 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 } } }