PC-Compounds ::= { { id { id cid 53245611 }, 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 }, element { f, 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, 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, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 27, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 28, 17, 30, 6, 10, 11, 5, 9, 12, 7, 13, 9, 14, 9, 10, 12, 31, 15, 32, 33, 16, 17, 34, 18, 35, 19, 20, 21, 22, 18, 36, 26, 37, 27, 38, 24, 39, 25, 40, 24, 25, 29, 41, 42, 28, 43, 28, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 71441, 10, -4 }, { 80641, 10, -4 }, { 62781, 10, -4 }, { 35998, 10, -4 }, { 30162, 10, -4 }, { 62781, 10, -4 }, { 54121, 10, -4 }, { 4546, 10, -3 }, { 4546, 10, -3 }, { 54121, 10, -4 }, { 71441, 10, -4 }, { 35998, 10, -4 }, { 71881, 10, -4 }, { 5396, 10, -3 }, { 71441, 10, -4 }, { 32892, 10, -4 }, { 71961, 10, -4 }, { 62941, 10, -4 }, { 80102, 10, -4 }, { 62781, 10, -4 }, { 23107, 10, -4 }, { 3957, 10, -3 }, { 26678, 10, -4 }, { 2, 10, 0 }, { 36464, 10, -4 }, { 80102, 10, -4 }, { 62781, 10, -4 }, { 71441, 10, -4 }, { 23572, 10, -4 }, { 80679, 10, -4 }, { 54121, 10, -4 }, { 77547, 10, -4 }, { 73562, 10, -4 }, { 77214, 10, -4 }, { 48555, 10, -4 }, { 62917, 10, -4 }, { 85471, 10, -4 }, { 57412, 10, -4 }, { 18966, 10, -4 }, { 45637, 10, -4 }, { 13933, 10, -4 }, { 40604, 10, -4 }, { 85471, 10, -4 }, { 57412, 10, -4 }, { 17679, 10, -4 }, { 21646, 10, -4 }, { 29465, 10, -4 }, { 86879, 10, -4 }, { 80703, 10, -4 }, { 74479, 10, -4 } }, y { { -42726, 10, -4 }, { 32726, 10, -4 }, { 2275, 10, -4 }, { 15322, 10, -4 }, { 7275, 10, -4 }, { 12274, 10, -4 }, { 17274, 10, -4 }, { 2275, 10, -4 }, { 12274, 10, -4 }, { -2725, 10, -4 }, { -2725, 10, -4 }, { -773, 10, -4 }, { 17343, 10, -4 }, { 2769, 10, -3 }, { -12726, 10, -4 }, { -10278, 10, -4 }, { 27759, 10, -4 }, { 32967, 10, -4 }, { -17726, 10, -4 }, { -17726, 10, -4 }, { -1234, 10, -3 }, { -17721, 10, -4 }, { -29288, 10, -4 }, { -21845, 10, -4 }, { -27226, 10, -4 }, { -27726, 10, -4 }, { -27726, 10, -4 }, { -32726, 10, -4 }, { -38794, 10, -4 }, { 42726, 10, -4 }, { -8925, 10, -4 }, { -3802, 10, -4 }, { 3101, 10, -4 }, { 14181, 10, -4 }, { 30727, 10, -4 }, { 39167, 10, -4 }, { -14626, 10, -4 }, { -14626, 10, -4 }, { -7726, 10, -4 }, { -16442, 10, -4 }, { -23124, 10, -4 }, { -31841, 10, -4 }, { -30826, 10, -4 }, { -30826, 10, -4 }, { -36868, 10, -4 }, { -44687, 10, -4 }, { -4072, 10, -3 }, { 42702, 10, -4 }, { 48925, 10, -4 }, { 42749, 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 { 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 13, 14, 15, 15, 16, 16, 17, 19, 20, 21, 22, 23, 23, 26, 27 }, aid2 { 6, 10, 5, 9, 12, 7, 13, 9, 14, 10, 12, 17, 18, 19, 20, 21, 22, 18, 26, 27, 24, 25, 24, 25, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 561, 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 4 }, { 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 '00000371E07B21000000000000000000000000000001600000003C60 C1000000000058B1D400001F00080000000C0CC19E0E3EC6F30C1400A20334674400928C203122 2018D8203E6C980C26E2C4F1DB84B42866C819C8E80790D0E30E6000000200020000C000000400 040000000000000000'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 "5-[(4-fluorophenyl)methyl]-7-methoxy-3-(p-tolyl)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 "2021.05.07" }, value sval "5-[(4-fluorophenyl)methyl]-7-methoxy-3-(4-methylphenyl)pyr azolo[4,3-c]quinoline" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[(4-fluorophenyl)methyl]-7-methoxy-3-(4-methylphenyl)pyr azolo[4,3-c]quinoline" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[(4-fluorophenyl)methyl]-7-methoxy-3-(4-methylphenyl)pyr azolo[4,3-c]quinoline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[(4-fluorophenyl)methyl]-7-methoxy-3-(4-methylphenyl)pyr azolo[4,3-c]quinoline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-(4-fluorobenzyl)-7-methoxy-3-(p-tolyl)pyrazolo[4,3-c]qui noline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H20FN3O/c1-16-3-7-18(8-4-16)24-22-15-29(14-17- 5-9-19(26)10-6-17)23-13-20(30-2)11-12-21(23)25(22)28-27-24/h3-13,15H,14H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RGMXYAYSOSTSJL-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 { 46, 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 "397.15904043" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H20FN3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "397.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)C2=NN=C3C2=CN(C4=C3C=CC(=C4)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 "2021.05.07" }, value sval "CC1=CC=C(C=C1)C2=NN=C3C2=CN(C4=C3C=CC(=C4)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 "2021.05.07" }, value fval { 399, 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 "397.15904043" } }, 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 } } }