PC-Compounds ::= { { id { id cid 9631150 }, 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 }, element { 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, 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, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 15, 8, 9, 12, 4, 16, 24, 40, 22, 23, 24, 25, 24, 26, 10, 15, 11, 13, 11, 14, 16, 17, 30, 18, 31, 32, 33, 34, 19, 35, 18, 36, 37, 20, 21, 22, 38, 23, 39, 41, 42, 27, 28, 27, 29, 43, 44, 45, 46, 47, 48, 49 }, order { double, single, single, single, single, double, single, single, double, 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, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 3, ltop -1, lbottom 4, right 16, rtop 11, rbottom 35, parity same, 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 }, conformers { { x { { 4982, 10, -3 }, { 4393, 10, -3 }, { 4982, 10, -3 }, { 52927, 10, -4 }, { 85854, 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 }, { 69228, 10, -4 }, { 56499, 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 }, { 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 }, { 58994, 10, -4 }, { 86888, 10, -4 }, { 81102, 10, -4 }, { 28751, 10, -4 }, { 18721, 10, -4 }, { 13933, 10, -4 }, { 21279, 10, -4 }, { 51677, 10, -4 }, { 4771, 10, -3 }, { 3989, 10, -3 } }, y { { -43603, 10, -4 }, { -23608, 10, -4 }, { 6388, 10, -4 }, { 15893, 10, -4 }, { -42347, 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 }, { -18608, 10, -4 }, { -3616, 10, -3 }, { -1055, 10, -4 }, { -23608, 10, -4 }, { -13607, 10, -4 }, { -38222, 10, -4 }, { -30779, 10, -4 }, { -47728, 10, -4 }, { -32841, 10, -4 }, { -4979, 10, -3 }, { 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 }, { 17172, 10, -4 }, { -28227, 10, -4 }, { -55683, 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, 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, 7, 8, 9, 9, 10, 12, 13, 17, 19, 19, 20, 21, 25, 26 }, aid2 { 8, 9, 12, 22, 23, 24, 25, 24, 26, 10, 11, 13, 11, 17, 18, 18, 20, 21, 22, 23, 27, 27 } } } } } }, 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 { 582, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 '00000371E07BA0000000000000000000000000000001600000002C58 B000000000005801FE00001E00180000000C0CC19E043FD0B76E1800A803B47764009280293702 A00DD821B864D88828F2C0DDF1842508688802C8C9A71C89C09E80000000000000000000000000 000000000000000000'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 "[1-[(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazono]methyl]-2-m ethyl-indolizin-3-yl]-(4-pyridyl)methanone" }, { 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 "[1-[(E)-[(4,6-dimethyl-2-pyrimidinyl)hydrazinylidene]methy l]-2-methyl-3-indolizinyl]-pyridin-4-ylmethanone" }, { 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 "[1-[(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazinyliden e]methyl]-2-methylindolizin-3-yl]-pyridin-4-ylmethanone" }, { 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 "[1-[(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methy l]-2-methylindolizin-3-yl]-pyridin-4-ylmethanone" }, { 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 "[1-[(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methy l]-2-methyl-indolizin-3-yl]-pyridin-4-yl-methanone" }, { 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 "[1-[(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazono]methyl]-2-m ethyl-indolizin-3-yl]-(4-pyridyl)methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H20N6O/c1-14-12-15(2)26-22(25-14)27-24-13-18-1 6(3)20(28-11-5-4-6-19(18)28)21(29)17-7-9-23-10-8-17/h4-13H,1-3H3,(H,25,26,27)/ b24-13+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RAZOILIBCXISBP-ZMOGYAJESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 45, 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 "384.16985928" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H20N6O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "384.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=NC(=N1)NN=CC2=C3C=CC=CN3C(=C2C)C(=O)C4=CC=NC=C4)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=NC(=N1)N/N=C/C2=C3C=CC=CN3C(=C2C)C(=O)C4=CC=NC=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 "2021.10.14" }, value fval { 845, 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 "384.16985928" } }, 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 } } }