PC-Compounds ::= { { id { id cid 53245569 }, 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 }, 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, 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, 10, 10, 10, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 30, 17, 31, 18, 32, 7, 9, 12, 6, 11, 15, 8, 14, 11, 16, 13, 33, 34, 11, 12, 15, 35, 19, 36, 37, 17, 38, 20, 18, 39, 18, 21, 22, 23, 24, 25, 40, 26, 41, 27, 42, 28, 43, 29, 44, 29, 45, 30, 46, 30, 47, 48, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, 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, 52, 53, 54 }, conformers { { x { { 23572, 10, -4 }, { 80641, 10, -4 }, { 62902, 10, -4 }, { 62781, 10, -4 }, { 35998, 10, -4 }, { 30162, 10, -4 }, { 62781, 10, -4 }, { 54121, 10, -4 }, { 71441, 10, -4 }, { 4546, 10, -3 }, { 4546, 10, -3 }, { 54121, 10, -4 }, { 71441, 10, -4 }, { 71881, 10, -4 }, { 35998, 10, -4 }, { 5396, 10, -3 }, { 71961, 10, -4 }, { 62941, 10, -4 }, { 80102, 10, -4 }, { 32892, 10, -4 }, { 80102, 10, -4 }, { 88762, 10, -4 }, { 23107, 10, -4 }, { 3957, 10, -3 }, { 88762, 10, -4 }, { 97422, 10, -4 }, { 2, 10, 0 }, { 36464, 10, -4 }, { 97422, 10, -4 }, { 26678, 10, -4 }, { 89282, 10, -4 }, { 54222, 10, -4 }, { 77547, 10, -4 }, { 73562, 10, -4 }, { 54121, 10, -4 }, { 65336, 10, -4 }, { 69321, 10, -4 }, { 77214, 10, -4 }, { 48555, 10, -4 }, { 74732, 10, -4 }, { 88762, 10, -4 }, { 18966, 10, -4 }, { 45637, 10, -4 }, { 88762, 10, -4 }, { 102791, 10, -4 }, { 13933, 10, -4 }, { 40604, 10, -4 }, { 102791, 10, -4 }, { 86161, 10, -4 }, { 94639, 10, -4 }, { 92402, 10, -4 }, { 57302, 10, -4 }, { 48841, 10, -4 }, { 51143, 10, -4 } }, y { { -43364, 10, -4 }, { 28156, 10, -4 }, { 38397, 10, -4 }, { -2295, 10, -4 }, { 10752, 10, -4 }, { 2705, 10, -4 }, { 7705, 10, -4 }, { 12704, 10, -4 }, { -7295, 10, -4 }, { -2295, 10, -4 }, { 7705, 10, -4 }, { -7295, 10, -4 }, { -17296, 10, -4 }, { 12773, 10, -4 }, { -5343, 10, -4 }, { 2312, 10, -3 }, { 23189, 10, -4 }, { 28397, 10, -4 }, { -22296, 10, -4 }, { -14848, 10, -4 }, { -32296, 10, -4 }, { -17296, 10, -4 }, { -1691, 10, -3 }, { -22291, 10, -4 }, { -37296, 10, -4 }, { -22296, 10, -4 }, { -26415, 10, -4 }, { -31796, 10, -4 }, { -32296, 10, -4 }, { -33858, 10, -4 }, { 23122, 10, -4 }, { 43364, 10, -4 }, { -8372, 10, -4 }, { -1469, 10, -4 }, { -13496, 10, -4 }, { -16219, 10, -4 }, { -23122, 10, -4 }, { 9611, 10, -4 }, { 26157, 10, -4 }, { -35396, 10, -4 }, { -11096, 10, -4 }, { -12296, 10, -4 }, { -21012, 10, -4 }, { -43496, 10, -4 }, { -19196, 10, -4 }, { -27694, 10, -4 }, { -36411, 10, -4 }, { -35396, 10, -4 }, { 17765, 10, -4 }, { 20002, 10, -4 }, { 2848, 10, -3 }, { 48745, 10, -4 }, { 46443, 10, -4 }, { 37982, 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, 10, 10, 14, 16, 17, 19, 19, 20, 20, 21, 22, 23, 24, 25, 26, 27, 28 }, aid2 { 7, 12, 6, 11, 15, 8, 14, 11, 16, 12, 15, 17, 18, 18, 21, 22, 23, 24, 25, 26, 27, 28, 29, 29, 30, 30 } } } } } }, 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 { 596, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 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 "2021.05.07" }, 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 "2021.05.07" }, value sval "3-(4-fluorophenyl)-7,8-dimethoxy-5-(2-phenylethyl)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 "3-(4-fluorophenyl)-7,8-dimethoxy-5-(2-phenylethyl)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 "2021.05.07" }, value sval "3-(4-fluorophenyl)-7,8-dimethoxy-5-(2-phenylethyl)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 "2021.05.07" }, value sval "3-(4-fluorophenyl)-7,8-dimethoxy-5-(2-phenylethyl)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 "2021.05.07" }, value sval "3-(4-fluorophenyl)-7,8-dimethoxy-5-(2-phenylethyl)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 "2021.05.07" }, value sval "3-(4-fluorophenyl)-7,8-dimethoxy-5-phenethyl-pyrazolo[4,3- c]quinoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H22FN3O2/c1-31-23-14-20-22(15-24(23)32-2)30(13 -12-17-6-4-3-5-7-17)16-21-25(28-29-26(20)21)18-8-10-19(27)11-9-18/h3-11,14-16H ,12-13H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AZDZGISZJHJSCN-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 { 45, 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 "427.16960512" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H22FN3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "427.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2C(=C1)C3=NN=C(C3=CN2CCC4=CC=CC=C4)C5=CC=C(C=C5) F)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2C(=C1)C3=NN=C(C3=CN2CCC4=CC=CC=C4)C5=CC=C(C=C5) F)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 492, 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 "427.16960512" } }, count { heavy-atom 32, 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 } } }