PC-Compounds ::= { { id { id cid 73272305 }, 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, 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, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 24, 14, 8, 9, 12, 5, 16, 25, 43, 25, 26, 25, 27, 10, 14, 11, 13, 11, 15, 16, 17, 31, 18, 32, 19, 33, 34, 35, 36, 18, 37, 38, 20, 21, 22, 39, 23, 40, 24, 41, 24, 42, 28, 29, 28, 30, 44, 45, 46, 47, 48, 49, 50 }, order { single, double, single, single, single, single, double, single, single, single, double, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 5, right 16, rtop 11, rbottom 36, parity any, 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 { { 95639, 10, -4 }, { 4982, 10, -3 }, { 4393, 10, -3 }, { 4982, 10, -3 }, { 52927, 10, -4 }, { 36464, 10, -4 }, { 49355, 10, -4 }, { 53392, 10, -4 }, { 4393, 10, -3 }, { 59228, 10, -4 }, { 53392, 10, -4 }, { 3527, 10, -3 }, { 3527, 10, -3 }, { 56499, 10, -4 }, { 69228, 10, -4 }, { 56499, 10, -4 }, { 2661, 10, -3 }, { 2661, 10, -3 }, { 66284, 10, -4 }, { 72962, 10, -4 }, { 6939, 10, -3 }, { 82747, 10, -4 }, { 79176, 10, -4 }, { 85854, 10, -4 }, { 46249, 10, -4 }, { 29785, 10, -4 }, { 42677, 10, -4 }, { 32892, 10, -4 }, { 2, 10, 0 }, { 45783, 10, -4 }, { 3527, 10, -3 }, { 3527, 10, -3 }, { 69228, 10, -4 }, { 75428, 10, -4 }, { 69228, 10, -4 }, { 62566, 10, -4 }, { 2124, 10, -3 }, { 2124, 10, -3 }, { 71036, 10, -4 }, { 6525, 10, -3 }, { 86888, 10, -4 }, { 81102, 10, -4 }, { 58994, 10, -4 }, { 28751, 10, -4 }, { 18721, 10, -4 }, { 13933, 10, -4 }, { 21279, 10, -4 }, { 51677, 10, -4 }, { 4771, 10, -3 }, { 3989, 10, -3 } }, y { { -44409, 10, -4 }, { -43603, 10, -4 }, { -23608, 10, -4 }, { 6388, 10, -4 }, { 15893, 10, -4 }, { 21274, 10, -4 }, { 32841, 10, -4 }, { -26655, 10, -4 }, { -13607, 10, -4 }, { -18608, 10, -4 }, { -1056, 10, -3 }, { -28608, 10, -4 }, { -8608, 10, -4 }, { -3616, 10, -3 }, { -18608, 10, -4 }, { -1055, 10, -4 }, { -23608, 10, -4 }, { -13607, 10, -4 }, { -38222, 10, -4 }, { -30779, 10, -4 }, { -47728, 10, -4 }, { -32841, 10, -4 }, { -4979, 10, -3 }, { -42347, 10, -4 }, { 23336, 10, -4 }, { 28717, 10, -4 }, { 40284, 10, -4 }, { 38222, 10, -4 }, { 26655, 10, -4 }, { 4979, 10, -3 }, { -34808, 10, -4 }, { -2408, 10, -4 }, { -24808, 10, -4 }, { -18608, 10, -4 }, { -12408, 10, -4 }, { 224, 10, -4 }, { -26708, 10, -4 }, { -10508, 10, -4 }, { -24886, 10, -4 }, { -52342, 10, -4 }, { -28227, 10, -4 }, { -55683, 10, -4 }, { 17172, 10, -4 }, { 42837, 10, -4 }, { 32722, 10, -4 }, { 25376, 10, -4 }, { 20588, 10, -4 }, { 47864, 10, -4 }, { 55683, 10, -4 }, { 51716, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 3, 4, 6, 6, 7, 7, 8, 9, 9, 10, 12, 13, 17, 19, 19, 20, 21, 22, 23, 26, 27 }, aid2 { 8, 9, 12, 16, 25, 26, 25, 27, 10, 11, 13, 11, 17, 18, 18, 20, 21, 22, 23, 24, 24, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 613, 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 6 }, { 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 1 }, { 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 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 "2021.05.07" }, value binary '00000371E07BA1000000000000000000000000000001600000003C58 8000000000005801FC00001F00180000000C0CC19E0C3FD0B76E1800A803B47764009280293702 A00DD821B864D88828F2C0DDF1842508688802C8C9A71889C09E80000000000000000000000000 000000000000000000'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 "[1-[[(4,6-dimethylpyrimidin-2-yl)hydrazono]methyl]-2-methy l-indolizin-3-yl]-(4-fluorophenyl)methanone" }, { 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 "[1-[[(4,6-dimethyl-2-pyrimidinyl)hydrazinylidene]methyl]-2 -methyl-3-indolizinyl]-(4-fluorophenyl)methanone" }, { 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 "[1-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-2 -methylindolizin-3-yl]-(4-fluorophenyl)methanone" }, { 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 "[1-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-2 -methylindolizin-3-yl]-(4-fluorophenyl)methanone" }, { 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 "[1-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-2 -methyl-indolizin-3-yl]-(4-fluorophenyl)methanone" }, { 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 "[1-[[(4,6-dimethylpyrimidin-2-yl)hydrazono]methyl]-2-methy l-indolizin-3-yl]-(4-fluorophenyl)methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H20FN5O/c1-14-12-15(2)27-23(26-14)28-25-13-19- 16(3)21(29-11-5-4-6-20(19)29)22(30)17-7-9-18(24)10-8-17/h4-13H,1-3H3,(H,26,27, 28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IVBWVVZQOOMGEN-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 { 57, 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 "401.16518844" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H20FN5O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "401.4" }, { 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(=NC(=N1)NN=CC2=C3C=CC=CN3C(=C2C)C(=O)C4=CC=C(C=C4)F )C" }, { 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(=NC(=N1)NN=CC2=C3C=CC=CN3C(=C2C)C(=O)C4=CC=C(C=C4)F )C" }, { 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 { 716, 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 "401.16518844" } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }