PC-Compounds ::= { { id { id cid 56852319 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29 }, aid2 { 30, 18, 24, 19, 24, 9, 13, 36, 11, 14, 7, 17, 27, 22, 9, 11, 12, 31, 32, 12, 14, 16, 21, 33, 15, 34, 35, 20, 17, 22, 18, 37, 23, 19, 20, 38, 25, 26, 39, 40, 41, 42, 43, 44, 28, 45, 29, 46, 47, 48, 49, 30, 50, 30, 51 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 20231, 10, -4 }, { 99577, 10, -4 }, { 99577, 10, -4 }, { 46192, 10, -4 }, { 63855, 10, -4 }, { 32649, 10, -4 }, { 42649, 10, -4 }, { 54795, 10, -4 }, { 46154, 10, -4 }, { 72795, 10, -4 }, { 54795, 10, -4 }, { 63855, 10, -4 }, { 37551, 10, -4 }, { 72795, 10, -4 }, { 3759, 10, -3 }, { 81455, 10, -4 }, { 29522, 10, -4 }, { 90115, 10, -4 }, { 90115, 10, -4 }, { 81455, 10, -4 }, { 46154, 10, -4 }, { 45703, 10, -4 }, { 2, 10, 0 }, { 105413, 10, -4 }, { 37474, 10, -4 }, { 46192, 10, -4 }, { 26803, 10, -4 }, { 28833, 10, -4 }, { 37551, 10, -4 }, { 28872, 10, -4 }, { 44011, 10, -4 }, { 40052, 10, -4 }, { 63927, 10, -4 }, { 35408, 10, -4 }, { 3145, 10, -3 }, { 51574, 10, -4 }, { 81455, 10, -4 }, { 81455, 10, -4 }, { 51592, 10, -4 }, { 21893, 10, -4 }, { 14096, 10, -4 }, { 18107, 10, -4 }, { 110022, 10, -4 }, { 110022, 10, -4 }, { 3745, 10, -3 }, { 51574, 10, -4 }, { 21773, 10, -4 }, { 23178, 10, -4 }, { 31832, 10, -4 }, { 23452, 10, -4 }, { 37575, 10, -4 } }, y { { 42068, 10, -4 }, { 8679, 10, -4 }, { 24774, 10, -4 }, { -3515, 10, -4 }, { 27073, 10, -4 }, { -33956, 10, -4 }, { -33917, 10, -4 }, { 11519, 10, -4 }, { 6485, 10, -4 }, { 11727, 10, -4 }, { 21935, 10, -4 }, { 638, 10, -3 }, { -8548, 10, -4 }, { 21727, 10, -4 }, { -18548, 10, -4 }, { 6727, 10, -4 }, { -24457, 10, -4 }, { 11727, 10, -4 }, { 21727, 10, -4 }, { 26727, 10, -4 }, { 26968, 10, -4 }, { -24395, 10, -4 }, { -21403, 10, -4 }, { 16727, 10, -4 }, { 22002, 10, -4 }, { 36968, 10, -4 }, { -42068, 10, -4 }, { 27035, 10, -4 }, { 42002, 10, -4 }, { 37035, 10, -4 }, { 12303, 10, -4 }, { 5385, 10, -4 }, { 181, 10, -4 }, { -273, 10, -3 }, { -9648, 10, -4 }, { -6594, 10, -4 }, { 527, 10, -4 }, { 32927, 10, -4 }, { -22456, 10, -4 }, { -155, 10, -2 }, { -1951, 10, -3 }, { -27307, 10, -4 }, { 12579, 10, -4 }, { 20874, 10, -4 }, { 15802, 10, -4 }, { 40047, 10, -4 }, { -38443, 10, -4 }, { -47098, 10, -4 }, { -45693, 10, -4 }, { 23956, 10, -4 }, { 48202, 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, aromatic }, aid1 { 5, 5, 6, 6, 7, 8, 8, 10, 10, 10, 14, 15, 15, 16, 18, 19, 21, 21, 25, 26, 28, 29 }, aid2 { 11, 14, 7, 17, 22, 11, 12, 12, 14, 16, 20, 17, 22, 18, 19, 20, 25, 26, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 575, 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 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 '00000371E07BB1000000000000000000000000000001624000003C60 80000000000048B1FC00001F00180000000C0CC19E0F3ECEF2C81400A20334674400928C2021A2 2018D8A03EEC981D26E2C4F1DBA4B42A66C819CEE807B0D0F30E20400102000240004080020400 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 "N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[6-(4-fluorophenyl) -[1,3]dioxolo[4,5-g]quinolin-7-yl]methanamine" }, { 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 "N-[(1,5-dimethyl-4-pyrazolyl)methyl]-1-[6-(4-fluorophenyl) -[1,3]dioxolo[4,5-g]quinolin-7-yl]methanamine" }, { 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 "N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[6-(4-fluoro phenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methanamine" }, { 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 "N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[6-(4-fluorophenyl) -[1,3]dioxolo[4,5-g]quinolin-7-yl]methanamine" }, { 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 "N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[6-(4-fluorophenyl) -[1,3]dioxolo[4,5-g]quinolin-7-yl]methanamine" }, { 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 "(1,5-dimethylpyrazol-4-yl)methyl-[[6-(4-fluorophenyl)-[1,3 ]dioxolo[4,5-g]quinolin-7-yl]methyl]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/C23H21FN4O2/c1-14-18(12-26-28(14)2)11-25-10-17-7- 16-8-21-22(30-13-29-21)9-20(16)27-23(17)15-3-5-19(24)6-4-15/h3-9,12,25H,10-11, 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 "OHXAIKUGVIIVOA-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 { 33, 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 "404.16485409" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H21FN4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "404.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=NN1C)CNCC2=C(N=C3C=C4C(=CC3=C2)OCO4)C5=CC=C(C=C5)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=NN1C)CNCC2=C(N=C3C=C4C(=CC3=C2)OCO4)C5=CC=C(C=C5)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 { 612, 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 "404.16485409" } }, count { heavy-atom 30, 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 } } }