PC-Compounds ::= { { id { id cid 9886808 }, 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, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 19, 20, 21, 21, 22, 23, 23, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 26, 24, 9, 10, 13, 11, 12, 17, 14, 19, 44, 16, 19, 45, 24, 25, 22, 46, 47, 11, 30, 31, 12, 32, 33, 34, 35, 36, 37, 15, 18, 15, 16, 38, 20, 39, 40, 41, 20, 42, 21, 43, 22, 24, 23, 25, 26, 27, 28, 29, 48, 29, 49, 50 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, double, single, single, single, single } }, stereo { planar { left 19, ltop 5, lbottom 6, right 21, rtop 24, rbottom 22, parity opposite, type planar } }, 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 { { 29176, 10, -4 }, { 63981, 10, -4 }, { 10473, 10, -3 }, { 12473, 10, -3 }, { 73059, 10, -4 }, { 65011, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 10973, 10, -3 }, { 10973, 10, -3 }, { 11973, 10, -3 }, { 11973, 10, -3 }, { 9473, 10, -3 }, { 7973, 10, -3 }, { 8973, 10, -3 }, { 7473, 10, -3 }, { 13473, 10, -3 }, { 8973, 10, -3 }, { 63981, 10, -4 }, { 7973, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 110806, 10, -4 }, { 103903, 10, -4 }, { 103903, 10, -4 }, { 110806, 10, -4 }, { 125556, 10, -4 }, { 118653, 10, -4 }, { 118653, 10, -4 }, { 125556, 10, -4 }, { 9283, 10, -3 }, { 13473, 10, -3 }, { 14093, 10, -3 }, { 13473, 10, -3 }, { 9283, 10, -3 }, { 7663, 10, -3 }, { 74337, 10, -4 }, { 60397, 10, -4 }, { 41291, 10, -4 }, { 5203, 10, -3 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { 102, 10, -2 }, { -20146, 10, -4 }, { 11833, 10, -4 }, { 11833, 10, -4 }, { -4198, 10, -4 }, { 9741, 10, -4 }, { -20146, 10, -4 }, { 9854, 10, -4 }, { 20493, 10, -4 }, { 3173, 10, -4 }, { 20493, 10, -4 }, { 3173, 10, -4 }, { 11833, 10, -4 }, { 3173, 10, -4 }, { 3173, 10, -4 }, { 11833, 10, -4 }, { 11833, 10, -4 }, { 20493, 10, -4 }, { -146, 10, -4 }, { 20493, 10, -4 }, { -5146, 10, -4 }, { -146, 10, -4 }, { -5146, 10, -4 }, { -15146, 10, -4 }, { -15146, 10, -4 }, { 2, 10, -2 }, { -20493, 10, -4 }, { -4938, 10, -4 }, { -15355, 10, -4 }, { 26599, 10, -4 }, { 22614, 10, -4 }, { 1052, 10, -4 }, { -2933, 10, -4 }, { 22614, 10, -4 }, { 26599, 10, -4 }, { -2933, 10, -4 }, { 1052, 10, -4 }, { -2197, 10, -4 }, { 5633, 10, -4 }, { 11833, 10, -4 }, { 18033, 10, -4 }, { 25862, 10, -4 }, { 25862, 10, -4 }, { -10264, 10, -4 }, { 13881, 10, -4 }, { 12954, 10, -4 }, { 12954, 10, -4 }, { -26693, 10, -4 }, { -1818, 10, -4 }, { -18475, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 14, 16, 18, 23, 23, 25, 26, 27, 28 }, aid2 { 15, 18, 15, 16, 20, 20, 25, 26, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 893, 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 7 }, { 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 3 }, { 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 1 }, { 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 '00000371E07BA1000000000000000000000000000001600000003C40 81000000000058810000001F00100000000C08C1900433C083C00000A803257254008200002102 000888013874D888602AC0D1D1942008689002C8C8671000000000008000040000200001000008 000040000000000000'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 "(3Z)-4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1,3-di hydrobenzimidazol-2-ylidene]quinolin-2-one" }, { 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 "(3Z)-4-amino-5-fluoro-3-[5-(4-methyl-1-piperazinyl)-1,3-di hydrobenzimidazol-2-ylidene]-2-quinolinone" }, { 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 "(3Z)-4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl) -1,3-dihydrobenzimidazol-2-ylidene]quinolin-2-one" }, { 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 "(3Z)-4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1,3-di hydrobenzimidazol-2-ylidene]quinolin-2-one" }, { 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 "(3Z)-4-azanyl-5-fluoranyl-3-[5-(4-methylpiperazin-1-yl)-1, 3-dihydrobenzimidazol-2-ylidene]quinolin-2-one" }, { 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 "(3Z)-4-amino-5-fluoro-3-[5-(4-methylpiperazino)-1,3-dihydr obenzimidazol-2-ylidene]carbostyril" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-1 2)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11,24-25H,7-10,23 H2,1H3/b20-18-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KCOYQXZDFIIGCY-ZZEZOPTASA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 16, 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 "392.17608748" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H21FN6O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "392.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCN(CC1)C2=CC3=C(C=C2)NC(=C4C(=C5C(=NC4=O)C=CC=C5F)N)N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCN(CC1)C2=CC3=C(C=C2)N/C(=C/4\C(=C5C(=NC4=O)C=CC=C5F)N )/N3" }, { 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 { 86, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "392.17608748" } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }