PC-Compounds ::= { { id { id cid 20868745 }, 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, 56, 57 }, element { f, 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, c, h, h, 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, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 27, 27, 27, 28, 28, 29, 29, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 30, 18, 32, 19, 33, 7, 11, 12, 6, 10, 13, 8, 14, 10, 15, 10, 11, 13, 34, 16, 35, 36, 17, 18, 37, 19, 38, 22, 23, 20, 21, 19, 25, 39, 26, 40, 28, 41, 29, 42, 25, 26, 27, 43, 44, 31, 45, 46, 30, 47, 30, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, order { 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, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, 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, 56, 57 }, conformers { { x { { 77654, 10, -4 }, { 86854, 10, -4 }, { 69115, 10, -4 }, { 68994, 10, -4 }, { 42212, 10, -4 }, { 36376, 10, -4 }, { 68994, 10, -4 }, { 60334, 10, -4 }, { 51674, 10, -4 }, { 51674, 10, -4 }, { 60334, 10, -4 }, { 77654, 10, -4 }, { 42212, 10, -4 }, { 78094, 10, -4 }, { 60173, 10, -4 }, { 77654, 10, -4 }, { 39105, 10, -4 }, { 78175, 10, -4 }, { 69154, 10, -4 }, { 45783, 10, -4 }, { 2932, 10, -3 }, { 86315, 10, -4 }, { 68994, 10, -4 }, { 32892, 10, -4 }, { 42677, 10, -4 }, { 26213, 10, -4 }, { 29785, 10, -4 }, { 86315, 10, -4 }, { 68994, 10, -4 }, { 77654, 10, -4 }, { 2, 10, 0 }, { 95495, 10, -4 }, { 60436, 10, -4 }, { 60334, 10, -4 }, { 8376, 10, -3 }, { 79775, 10, -4 }, { 83427, 10, -4 }, { 54769, 10, -4 }, { 5185, 10, -3 }, { 25179, 10, -4 }, { 91684, 10, -4 }, { 63625, 10, -4 }, { 46817, 10, -4 }, { 20146, 10, -4 }, { 29991, 10, -4 }, { 35923, 10, -4 }, { 91684, 10, -4 }, { 63625, 10, -4 }, { 18721, 10, -4 }, { 13933, 10, -4 }, { 21279, 10, -4 }, { 92374, 10, -4 }, { 100852, 10, -4 }, { 98616, 10, -4 }, { 63515, 10, -4 }, { 55054, 10, -4 }, { 57356, 10, -4 } }, y { { -4533, 10, -3 }, { 30122, 10, -4 }, { 40363, 10, -4 }, { -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 }, { -12882, 10, -4 }, { 25155, 10, -4 }, { 30363, 10, -4 }, { -20325, 10, -4 }, { -14944, 10, -4 }, { -2033, 10, -3 }, { -2033, 10, -3 }, { -31892, 10, -4 }, { -2983, 10, -3 }, { -2445, 10, -3 }, { -41398, 10, -4 }, { -3033, 10, -3 }, { -3033, 10, -3 }, { -3533, 10, -3 }, { -4346, 10, -3 }, { 25088, 10, -4 }, { 4533, 10, -3 }, { -1153, 10, -3 }, { -6406, 10, -4 }, { 497, 10, -4 }, { 11577, 10, -4 }, { 28123, 10, -4 }, { -19046, 10, -4 }, { -1033, 10, -3 }, { -1723, 10, -3 }, { -1723, 10, -3 }, { -34445, 10, -4 }, { -25728, 10, -4 }, { -47594, 10, -4 }, { -42271, 10, -4 }, { -3343, 10, -3 }, { -3343, 10, -3 }, { -37393, 10, -4 }, { -44738, 10, -4 }, { -49527, 10, -4 }, { 19731, 10, -4 }, { 21968, 10, -4 }, { 30446, 10, -4 }, { 50711, 10, -4 }, { 48409, 10, -4 }, { 39948, 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, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 14, 15, 16, 16, 17, 17, 18, 20, 21, 22, 23, 24, 24, 28, 29 }, aid2 { 7, 11, 6, 10, 13, 8, 14, 10, 15, 11, 13, 18, 19, 22, 23, 20, 21, 19, 25, 26, 28, 29, 25, 26, 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 { 623, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 2018D8203EEC980D26E2C4F1DB84B42A66C819CAE807B0D0F30E6040010200024000C080020400 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-ethylphenyl)-5-[(4-fluorophenyl)methyl]-7,8-dimethoxy -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-ethylphenyl)-5-[(4-fluorophenyl)methyl]-7,8-dimethoxy 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-ethylphenyl)-5-[(4-fluorophenyl)methyl]-7,8-dimethoxy 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-ethylphenyl)-5-[(4-fluorophenyl)methyl]-7,8-dimethoxy 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-ethylphenyl)-5-[(4-fluorophenyl)methyl]-7,8-dimethoxy -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-ethylphenyl)-5-(4-fluorobenzyl)-7,8-dimethoxy-pyrazol o[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/C27H24FN3O2/c1-4-17-5-9-19(10-6-17)26-22-16-31(15 -18-7-11-20(28)12-8-18)23-14-25(33-3)24(32-2)13-21(23)27(22)30-29-26/h5-14,16H ,4,15H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GNDWKTSWDLCALH-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 { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "441.18525518" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H24FN3O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "441.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=CC=C(C=C1)C2=NN=C3C2=CN(C4=CC(=C(C=C43)OC)OC)CC5=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 "CCC1=CC=C(C=C1)C2=NN=C3C2=CN(C4=CC(=C(C=C43)OC)OC)CC5=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 { 492, 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 "441.18525518" } }, 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 } } }