PC-Compounds ::= { { id { id cid 2136930 }, 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, 52, 53, 54, 55 }, element { f, o, o, o, 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, c, c, c, h, 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, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 12, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 29, 29, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 30, 18, 31, 19, 32, 25, 33, 8, 12, 13, 7, 11, 14, 9, 15, 11, 16, 11, 13, 14, 17, 34, 35, 36, 20, 18, 37, 19, 38, 21, 22, 19, 23, 24, 25, 39, 26, 40, 28, 41, 29, 42, 27, 27, 43, 44, 30, 45, 30, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 23572, 10, -4 }, { 80641, 10, -4 }, { 62902, 10, -4 }, { 54121, 10, -4 }, { 62781, 10, -4 }, { 35998, 10, -4 }, { 30162, 10, -4 }, { 62781, 10, -4 }, { 54121, 10, -4 }, { 4546, 10, -3 }, { 4546, 10, -3 }, { 71441, 10, -4 }, { 54121, 10, -4 }, { 35998, 10, -4 }, { 71881, 10, -4 }, { 5396, 10, -3 }, { 71441, 10, -4 }, { 71961, 10, -4 }, { 62941, 10, -4 }, { 32892, 10, -4 }, { 62781, 10, -4 }, { 80102, 10, -4 }, { 23107, 10, -4 }, { 3957, 10, -3 }, { 62781, 10, -4 }, { 80102, 10, -4 }, { 71441, 10, -4 }, { 2, 10, 0 }, { 36464, 10, -4 }, { 26678, 10, -4 }, { 89282, 10, -4 }, { 54222, 10, -4 }, { 54121, 10, -4 }, { 77547, 10, -4 }, { 73562, 10, -4 }, { 54121, 10, -4 }, { 77214, 10, -4 }, { 48555, 10, -4 }, { 57412, 10, -4 }, { 85471, 10, -4 }, { 18966, 10, -4 }, { 45637, 10, -4 }, { 85471, 10, -4 }, { 71441, 10, -4 }, { 13933, 10, -4 }, { 40604, 10, -4 }, { 86161, 10, -4 }, { 94639, 10, -4 }, { 92402, 10, -4 }, { 57302, 10, -4 }, { 48841, 10, -4 }, { 51143, 10, -4 }, { 47921, 10, -4 }, { 54121, 10, -4 }, { 60321, 10, -4 } }, y { { -41398, 10, -4 }, { 30122, 10, -4 }, { 40363, 10, -4 }, { -3533, 10, -3 }, { -33, 10, -3 }, { 12718, 10, -4 }, { 467, 10, -3 }, { 967, 10, -3 }, { 1467, 10, -3 }, { -33, 10, -3 }, { 967, 10, -3 }, { -533, 10, -3 }, { -533, 10, -3 }, { -3377, 10, -4 }, { 14739, 10, -4 }, { 25086, 10, -4 }, { -1533, 10, -3 }, { 25155, 10, -4 }, { 30363, 10, -4 }, { -12882, 10, -4 }, { -2033, 10, -3 }, { -2033, 10, -3 }, { -14944, 10, -4 }, { -20325, 10, -4 }, { -3033, 10, -3 }, { -3033, 10, -3 }, { -3533, 10, -3 }, { -2445, 10, -3 }, { -2983, 10, -3 }, { -31892, 10, -4 }, { 25088, 10, -4 }, { 4533, 10, -3 }, { -4533, 10, -3 }, { -6406, 10, -4 }, { 497, 10, -4 }, { -1153, 10, -3 }, { 11577, 10, -4 }, { 28123, 10, -4 }, { -1723, 10, -3 }, { -1723, 10, -3 }, { -1033, 10, -3 }, { -19046, 10, -4 }, { -3343, 10, -3 }, { -4153, 10, -3 }, { -25728, 10, -4 }, { -34445, 10, -4 }, { 19731, 10, -4 }, { 21968, 10, -4 }, { 30446, 10, -4 }, { 50711, 10, -4 }, { 48409, 10, -4 }, { 39948, 10, -4 }, { -4533, 10, -3 }, { -5153, 10, -3 }, { -4533, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, 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, 9, 9, 10, 10, 15, 16, 17, 17, 18, 20, 20, 21, 22, 23, 24, 25, 26, 28, 29 }, aid2 { 8, 13, 7, 11, 14, 9, 15, 11, 16, 13, 14, 18, 19, 21, 22, 19, 23, 24, 25, 26, 28, 29, 27, 27, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 634, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 6 }, { 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 "2021.10.14" }, value binary '00000371E07B31000000000000000000000000000001600000003C60 C1000000000058B1D400001F00080000000C0CC19E0E3EC6F30C1400A20334674400928C203122 2018D8203EEC980D26E2C4F1DB84B42A66C819CAE807B0D0F30E20400102000240004080020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-(4-fluorophenyl)-7,8-dimethoxy-5-[(3-methoxyphenyl)methy l]pyrazolo[4,3-c]quinoline" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-(4-fluorophenyl)-7,8-dimethoxy-5-[(3-methoxyphenyl)methy l]pyrazolo[4,3-c]quinoline" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-(4-fluorophenyl)-7,8-dimethoxy-5-[(3-methoxyphenyl)methy l]pyrazolo[4,3-c]quinoline" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-(4-fluorophenyl)-7,8-dimethoxy-5-[(3-methoxyphenyl)methy l]pyrazolo[4,3-c]quinoline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-(4-fluorophenyl)-7,8-dimethoxy-5-[(3-methoxyphenyl)methy l]pyrazolo[4,3-c]quinoline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-(4-fluorophenyl)-5-m-anisyl-7,8-dimethoxy-pyrazolo[4,3-c ]quinoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H22FN3O3/c1-31-19-6-4-5-16(11-19)14-30-15-21-2 5(17-7-9-18(27)10-8-17)28-29-26(21)20-12-23(32-2)24(33-3)13-22(20)30/h4-13,15H ,14H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OKPFQQDPIQBUNX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 42, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "443.16451973" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H22FN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "443.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=CC(=C1)CN2C=C3C(=NN=C3C4=CC(=C(C=C42)OC)OC)C5=CC=C (C=C5)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=CC(=C1)CN2C=C3C(=NN=C3C4=CC(=C(C=C42)OC)OC)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 "2021.10.14" }, value fval { 584, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "443.16451973" } }, count { heavy-atom 33, 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 } } }