PC-Compounds ::= { { id { id cid 8375596 }, 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 { 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, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 13, 7, 8, 11, 4, 15, 24, 43, 24, 25, 24, 26, 9, 13, 10, 12, 10, 14, 15, 16, 30, 17, 31, 18, 32, 33, 34, 35, 17, 36, 37, 19, 20, 21, 38, 22, 39, 23, 40, 23, 41, 42, 27, 28, 27, 29, 44, 45, 46, 47, 48, 49, 50 }, order { 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, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 3, ltop -1, lbottom 4, right 15, rtop 35, rbottom 10, 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 { { 62712, 10, -4 }, { 56822, 10, -4 }, { 62712, 10, -4 }, { 52927, 10, -4 }, { 49355, 10, -4 }, { 36464, 10, -4 }, { 66284, 10, -4 }, { 56822, 10, -4 }, { 7212, 10, -3 }, { 66284, 10, -4 }, { 48161, 10, -4 }, { 48161, 10, -4 }, { 6939, 10, -3 }, { 8212, 10, -3 }, { 6939, 10, -3 }, { 39501, 10, -4 }, { 39501, 10, -4 }, { 79176, 10, -4 }, { 82282, 10, -4 }, { 85854, 10, -4 }, { 92067, 10, -4 }, { 95639, 10, -4 }, { 98746, 10, -4 }, { 46249, 10, -4 }, { 42677, 10, -4 }, { 29785, 10, -4 }, { 32892, 10, -4 }, { 45783, 10, -4 }, { 2, 10, 0 }, { 48161, 10, -4 }, { 48161, 10, -4 }, { 8212, 10, -3 }, { 8832, 10, -3 }, { 8212, 10, -3 }, { 75457, 10, -4 }, { 34132, 10, -4 }, { 34132, 10, -4 }, { 78142, 10, -4 }, { 83928, 10, -4 }, { 93993, 10, -4 }, { 9978, 10, -3 }, { 104812, 10, -4 }, { 51001, 10, -4 }, { 28751, 10, -4 }, { 51677, 10, -4 }, { 4771, 10, -3 }, { 3989, 10, -3 }, { 18721, 10, -4 }, { 13933, 10, -4 }, { 21279, 10, -4 } }, y { { -37819, 10, -4 }, { -17824, 10, -4 }, { 12172, 10, -4 }, { 1011, 10, -3 }, { 27058, 10, -4 }, { 1549, 10, -3 }, { -20871, 10, -4 }, { -7824, 10, -4 }, { -12824, 10, -4 }, { -4777, 10, -4 }, { -22824, 10, -4 }, { -2824, 10, -4 }, { -30376, 10, -4 }, { -12824, 10, -4 }, { 4729, 10, -4 }, { -17824, 10, -4 }, { -7824, 10, -4 }, { -32439, 10, -4 }, { -41944, 10, -4 }, { -24996, 10, -4 }, { -44006, 10, -4 }, { -27058, 10, -4 }, { -36563, 10, -4 }, { 17552, 10, -4 }, { 34501, 10, -4 }, { 22933, 10, -4 }, { 32439, 10, -4 }, { 44006, 10, -4 }, { 20871, 10, -4 }, { -29024, 10, -4 }, { 3376, 10, -4 }, { -19024, 10, -4 }, { -12824, 10, -4 }, { -6624, 10, -4 }, { 6007, 10, -4 }, { -20924, 10, -4 }, { -4724, 10, -4 }, { -46558, 10, -4 }, { -19102, 10, -4 }, { -49899, 10, -4 }, { -22443, 10, -4 }, { -37842, 10, -4 }, { 4216, 10, -4 }, { 37053, 10, -4 }, { 4208, 10, -3 }, { 49899, 10, -4 }, { 45932, 10, -4 }, { 26938, 10, -4 }, { 19593, 10, -4 }, { 14804, 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 }, aid1 { 2, 2, 2, 5, 5, 6, 6, 7, 8, 8, 9, 11, 12, 16, 18, 18, 19, 20, 21, 22, 25, 26 }, aid2 { 7, 8, 11, 24, 25, 24, 26, 9, 10, 12, 10, 16, 17, 17, 19, 20, 21, 22, 23, 23, 27, 27 } } } } } }, 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 { 58, 10, 1 } }, { 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 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 '00000371E07BA0000000000000000000000000000001600000003C58 8000000000005801FC00001E00180000000C0CC19E043FD0B76E1800A803B47764009280293702 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-[(Z)-[(4,6-dimethylpyrimidin-2-yl)hydrazono]methyl]-2-m ethyl-indolizin-3-yl]-phenyl-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-[(Z)-[(4,6-dimethyl-2-pyrimidinyl)hydrazinylidene]methy l]-2-methyl-3-indolizinyl]-phenylmethanone" }, { 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-[(Z)-[(4,6-dimethylpyrimidin-2-yl)hydrazinyliden e]methyl]-2-methylindolizin-3-yl]-phenylmethanone" }, { 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-[(Z)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methy l]-2-methylindolizin-3-yl]-phenylmethanone" }, { 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-[(Z)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methy l]-2-methyl-indolizin-3-yl]-phenyl-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-[(Z)-[(4,6-dimethylpyrimidin-2-yl)hydrazono]methyl]-2-m ethyl-indolizin-3-yl]-phenyl-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/C23H21N5O/c1-15-13-16(2)26-23(25-15)27-24-14-19-1 7(3)21(28-12-8-7-11-20(19)28)22(29)18-9-5-4-6-10-18/h4-14H,1-3H3,(H,25,26,27)/ b24-14-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RQZKIBMHKYPQLH-OYKKKHCWSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 56, 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 "383.17461031" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H21N5O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "383.4" }, { 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=CC=C4)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)N/N=C\C2=C3C=CC=CN3C(=C2C)C(=O)C4=CC=CC=C4)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 "383.17461031" } }, 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 } } }