PC-Compounds ::= { { id { id cid 2136892 }, 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, 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, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 11, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 24, 17, 30, 18, 31, 7, 11, 12, 6, 10, 13, 8, 14, 10, 15, 10, 12, 13, 16, 32, 33, 34, 19, 17, 35, 18, 36, 20, 21, 18, 22, 23, 24, 37, 25, 38, 27, 39, 28, 40, 26, 26, 41, 42, 29, 43, 29, 44, 45, 46, 47, 48, 49, 50, 51 }, 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, 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 } }, 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 { { 54121, 10, -4 }, { 80641, 10, -4 }, { 62902, 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 }, { 3957, 10, -3 }, { 23107, 10, -4 }, { 62781, 10, -4 }, { 80102, 10, -4 }, { 71441, 10, -4 }, { 36464, 10, -4 }, { 2, 10, 0 }, { 26678, 10, -4 }, { 89282, 10, -4 }, { 54222, 10, -4 }, { 77547, 10, -4 }, { 73562, 10, -4 }, { 54121, 10, -4 }, { 77214, 10, -4 }, { 48555, 10, -4 }, { 57412, 10, -4 }, { 85471, 10, -4 }, { 45637, 10, -4 }, { 18966, 10, -4 }, { 85471, 10, -4 }, { 71441, 10, -4 }, { 40604, 10, -4 }, { 13933, 10, -4 }, { 24752, 10, -4 }, { 86161, 10, -4 }, { 94639, 10, -4 }, { 92402, 10, -4 }, { 57302, 10, -4 }, { 48841, 10, -4 }, { 51143, 10, -4 } }, y { { -4033, 10, -3 }, { 25122, 10, -4 }, { 35363, 10, -4 }, { -533, 10, -3 }, { 7718, 10, -4 }, { -33, 10, -3 }, { 467, 10, -3 }, { 967, 10, -3 }, { -533, 10, -3 }, { 467, 10, -3 }, { -1033, 10, -3 }, { -1033, 10, -3 }, { -8377, 10, -4 }, { 9739, 10, -4 }, { 20086, 10, -4 }, { -2033, 10, -3 }, { 20155, 10, -4 }, { 25363, 10, -4 }, { -17882, 10, -4 }, { -2533, 10, -3 }, { -2533, 10, -3 }, { -25325, 10, -4 }, { -19944, 10, -4 }, { -3533, 10, -3 }, { -3533, 10, -3 }, { -4033, 10, -3 }, { -3483, 10, -3 }, { -2945, 10, -3 }, { -36892, 10, -4 }, { 20088, 10, -4 }, { 4033, 10, -3 }, { -11406, 10, -4 }, { -4503, 10, -4 }, { -1653, 10, -3 }, { 6577, 10, -4 }, { 23123, 10, -4 }, { -2223, 10, -3 }, { -2223, 10, -3 }, { -24046, 10, -4 }, { -1533, 10, -3 }, { -3843, 10, -3 }, { -4653, 10, -3 }, { -39445, 10, -4 }, { -30728, 10, -4 }, { -42786, 10, -4 }, { 14731, 10, -4 }, { 16968, 10, -4 }, { 25446, 10, -4 }, { 45711, 10, -4 }, { 43409, 10, -4 }, { 34948, 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, 19, 19, 20, 21, 22, 23, 24, 25, 27, 28 }, aid2 { 7, 12, 6, 10, 13, 8, 14, 10, 15, 12, 13, 17, 18, 20, 21, 18, 22, 23, 24, 25, 27, 28, 26, 26, 29, 29 } } } } } }, 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 { 589, 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 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 "2021.10.14" }, 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 "5-[(3-fluorophenyl)methyl]-7,8-dimethoxy-3-phenyl-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 "5-[(3-fluorophenyl)methyl]-7,8-dimethoxy-3-phenylpyrazolo[ 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 "5-[(3-fluorophenyl)methyl]-7,8-dimethoxy-3-phenylpyrazolo[ 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 "5-[(3-fluorophenyl)methyl]-7,8-dimethoxy-3-phenylpyrazolo[ 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 "5-[(3-fluorophenyl)methyl]-7,8-dimethoxy-3-phenyl-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 "5-(3-fluorobenzyl)-7,8-dimethoxy-3-phenyl-pyrazolo[4,3-c]q uinoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H20FN3O2/c1-30-22-12-19-21(13-23(22)31-2)29(14 -16-7-6-10-18(26)11-16)15-20-24(27-28-25(19)20)17-8-4-3-5-9-17/h3-13,15H,14H2, 1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UBLMOFSQDJPOQT-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 "413.15395505" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H20FN3O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "413.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C2C(=C1)C3=NN=C(C3=CN2CC4=CC(=CC=C4)F)C5=CC=CC=C5 )OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C2C(=C1)C3=NN=C(C3=CN2CC4=CC(=CC=C4)F)C5=CC=CC=C5 )OC" }, { 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 "413.15395505" } }, count { heavy-atom 31, 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 } } }