PC-Compounds ::= { { id { id cid 68632730 }, 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 }, element { f, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 25, 25, 25, 26, 26, 26 }, aid2 { 20, 17, 25, 18, 26, 5, 9, 19, 11, 12, 15, 24, 42, 43, 9, 10, 11, 15, 12, 14, 13, 16, 20, 21, 17, 27, 28, 18, 29, 18, 30, 31, 32, 22, 23, 33, 24, 34, 24, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 2, 10, 0 }, { 66474, 10, -4 }, { 84213, 10, -4 }, { 3957, 10, -3 }, { 33734, 10, -4 }, { 66353, 10, -4 }, { 27144, 10, -4 }, { 49032, 10, -4 }, { 49032, 10, -4 }, { 57693, 10, -4 }, { 3957, 10, -3 }, { 66353, 10, -4 }, { 36464, 10, -4 }, { 57532, 10, -4 }, { 57693, 10, -4 }, { 75453, 10, -4 }, { 66512, 10, -4 }, { 75533, 10, -4 }, { 36464, 10, -4 }, { 26678, 10, -4 }, { 43142, 10, -4 }, { 23572, 10, -4 }, { 40035, 10, -4 }, { 3025, 10, -3 }, { 75115, 10, -4 }, { 92854, 10, -4 }, { 52127, 10, -4 }, { 57693, 10, -4 }, { 80786, 10, -4 }, { 3057, 10, -3 }, { 34537, 10, -4 }, { 42357, 10, -4 }, { 49209, 10, -4 }, { 17505, 10, -4 }, { 44176, 10, -4 }, { 78235, 10, -4 }, { 80472, 10, -4 }, { 71994, 10, -4 }, { 89733, 10, -4 }, { 98211, 10, -4 }, { 95974, 10, -4 }, { 31284, 10, -4 }, { 21077, 10, -4 } }, y { { -4393, 10, -4 }, { 19127, 10, -4 }, { 8886, 10, -4 }, { -24612, 10, -4 }, { -16565, 10, -4 }, { -21565, 10, -4 }, { 29503, 10, -4 }, { -11565, 10, -4 }, { -21565, 10, -4 }, { -6565, 10, -4 }, { -8518, 10, -4 }, { -11565, 10, -4 }, { 987, 10, -4 }, { 385, 10, -3 }, { -26565, 10, -4 }, { -6497, 10, -4 }, { 9127, 10, -4 }, { 3919, 10, -4 }, { -34118, 10, -4 }, { 305, 10, -3 }, { 843, 10, -3 }, { 12555, 10, -4 }, { 17936, 10, -4 }, { 19998, 10, -4 }, { 24161, 10, -4 }, { 3853, 10, -4 }, { 6888, 10, -4 }, { -32765, 10, -4 }, { -9659, 10, -4 }, { -32192, 10, -4 }, { -40011, 10, -4 }, { -36044, 10, -4 }, { 7152, 10, -4 }, { 13833, 10, -4 }, { 2255, 10, -3 }, { 18803, 10, -4 }, { 27281, 10, -4 }, { 29518, 10, -4 }, { -1505, 10, -4 }, { 732, 10, -4 }, { 921, 10, -3 }, { 34118, 10, -4 }, { 30782, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 6, 6, 8, 8, 8, 9, 10, 10, 12, 13, 13, 14, 16, 17, 20, 21, 22, 23 }, aid2 { 5, 9, 11, 12, 15, 9, 10, 11, 15, 12, 14, 16, 20, 21, 17, 18, 18, 22, 23, 24, 24 } } } } } }, 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 { 498, 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 6 }, { 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 1 }, { 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 3 }, { 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 '00000371E07BB1000000000000000000000000000001600000003C60 80000000000058B1FE00001F00180000000C0CC19E0E3EC6F2481400A20334674400928C2431B2 2018D8203EFC980D66E2C4F1DB94B42A66D819CAE807B0D0F30EA8400102000240005080020400 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 "4-(7,8-dimethoxy-3-methyl-pyrazolo[3,4-c]quinolin-1-yl)-3- fluoro-aniline" }, { 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 "4-(7,8-dimethoxy-3-methyl-1-pyrazolo[3,4-c]quinolinyl)-3-f luoroaniline" }, { 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 "4-(7,8-dimethoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl)-3-f luoroaniline" }, { 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 "4-(7,8-dimethoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl)-3-f luoroaniline" }, { 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 "4-(7,8-dimethoxy-3-methyl-pyrazolo[3,4-c]quinolin-1-yl)-3- fluoranyl-aniline" }, { 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 "[4-(7,8-dimethoxy-3-methyl-pyrazolo[3,4-c]quinolin-1-yl)-3 -fluoro-phenyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H17FN4O2/c1-24-15-9-22-14-8-17(26-3)16(25-2)7- 12(14)18(15)19(23-24)11-5-4-10(21)6-13(11)20/h4-9H,21H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JVKXCYCPWSPBIU-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 { 29, 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 "352.13355396" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H17FN4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "352.4" }, { 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)C4=C(C=C(C=C4)N)F" }, { 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)C4=C(C=C(C=C4)N)F" }, { 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 { 752, 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 "352.13355396" } }, count { heavy-atom 26, 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 } } }