PC-Compounds ::= { { id { id cid 6277393 }, 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 { o, o, n, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 15, 15, 15, 16, 16, 16, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 26, 32, 25, 4, 11, 14, 13, 14, 17, 14, 18, 17, 19, 40, 17, 18, 10, 18, 41, 21, 43, 12, 15, 13, 33, 16, 34, 35, 36, 37, 38, 39, 23, 24, 21, 22, 25, 42, 26, 44, 29, 45, 30, 46, 27, 28, 28, 47, 48, 31, 49, 31, 50, 51, 52, 53, 54 }, order { single, single, double, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 20, ltop 22, lbottom 25, right 21, rtop 10, rbottom 42, 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, 50, 51, 52, 53, 54 }, conformers { { x { { 71753, 10, -4 }, { 106394, 10, -4 }, { 45772, 10, -4 }, { 36636, 10, -4 }, { 54432, 10, -4 }, { 63092, 10, -4 }, { 63092, 10, -4 }, { 71753, 10, -4 }, { 80413, 10, -4 }, { 80413, 10, -4 }, { 44727, 10, -4 }, { 34945, 10, -4 }, { 29945, 10, -4 }, { 54432, 10, -4 }, { 52158, 10, -4 }, { 2, 10, 0 }, { 63092, 10, -4 }, { 71753, 10, -4 }, { 71753, 10, -4 }, { 89073, 10, -4 }, { 89073, 10, -4 }, { 80413, 10, -4 }, { 71753, 10, -4 }, { 80413, 10, -4 }, { 97734, 10, -4 }, { 80413, 10, -4 }, { 97734, 10, -4 }, { 89073, 10, -4 }, { 80413, 10, -4 }, { 89073, 10, -4 }, { 89073, 10, -4 }, { 71753, 10, -4 }, { 32424, 10, -4 }, { 56307, 10, -4 }, { 56766, 10, -4 }, { 4801, 10, -3 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 }, { 57723, 10, -4 }, { 85782, 10, -4 }, { 94443, 10, -4 }, { 75044, 10, -4 }, { 75044, 10, -4 }, { 66383, 10, -4 }, { 80413, 10, -4 }, { 103103, 10, -4 }, { 89073, 10, -4 }, { 80413, 10, -4 }, { 94443, 10, -4 }, { 94443, 10, -4 }, { 77953, 10, -4 }, { 71753, 10, -4 }, { 65553, 10, -4 } }, y { { 425, 10, -2 }, { 225, 10, -2 }, { -25, 10, -2 }, { -6567, 10, -4 }, { -175, 10, -2 }, { -25, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { 75, 10, -2 }, { 7445, 10, -4 }, { 9524, 10, -4 }, { 864, 10, -4 }, { -75, 10, -2 }, { 14136, 10, -4 }, { -181, 10, -4 }, { -225, 10, -2 }, { -75, 10, -2 }, { -375, 10, -2 }, { 225, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { -475, 10, -2 }, { -325, 10, -2 }, { 275, 10, -2 }, { 375, 10, -2 }, { 375, 10, -2 }, { 425, 10, -2 }, { -525, 10, -2 }, { -375, 10, -2 }, { -475, 10, -2 }, { 525, 10, -2 }, { 15188, 10, -4 }, { 9529, 10, -4 }, { 18285, 10, -4 }, { 18744, 10, -4 }, { 5985, 10, -4 }, { -829, 10, -4 }, { -6347, 10, -4 }, { -356, 10, -2 }, { -56, 10, -2 }, { 94, 10, -2 }, { 106, 10, -2 }, { 244, 10, -2 }, { -506, 10, -2 }, { -263, 10, -2 }, { 406, 10, -2 }, { 487, 10, -2 }, { -587, 10, -2 }, { -344, 10, -2 }, { -506, 10, -2 }, { 525, 10, -2 }, { 587, 10, -2 }, { 525, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 5, 5, 6, 6, 8, 8, 11, 12, 19, 19, 23, 24, 29, 30 }, aid2 { 4, 11, 13, 14, 17, 14, 18, 17, 18, 12, 13, 23, 24, 29, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 748, 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 9 }, { 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 7 }, { 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 '00000371E07BF0000000000000000000000000000001600000003C40 8000000000000001F000001E00180000000C0CC1960633D096EA1400AA03A4766400920C092122 821DB8A13064D8882C22C0F9D184B40868980248E9E71000000000000000000000000000000000 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 "(6E)-6-[[2-[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-t riazin-2-yl]hydrazino]methylene]-4-methoxy-cyclohexa-2,4-dien-1-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 "(6E)-6-[[[4-anilino-6-(3,5-dimethyl-1-pyrazolyl)-1,3,5-tri azin-2-yl]hydrazo]methylidene]-4-methoxy-1-cyclohexa-2,4-dienone" }, { 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 "(6E)-6-[[2-[4-anilino-6-(3,5-dimethylpyrazol-1-yl)- 1,3,5-triazin-2-yl]hydrazinyl]methylidene]-4-methoxycyclohexa-2,4-dien-1-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 "(6E)-6-[[2-[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-t riazin-2-yl]hydrazinyl]methylidene]-4-methoxycyclohexa-2,4-dien-1-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 "(6E)-6-[[2-[4-(3,5-dimethylpyrazol-1-yl)-6-phenylazanyl-1, 3,5-triazin-2-yl]hydrazinyl]methylidene]-4-methoxy-cyclohexa-2,4-dien-1-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 "(6E)-6-[[N '-[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-s-triazin-2-yl]hydrazino]methylene]- 4-methoxy-cyclohexa-2,4-dien-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H22N8O2/c1-14-11-15(2)30(29-14)22-26-20(24-17- 7-5-4-6-8-17)25-21(27-22)28-23-13-16-12-18(32-3)9-10-19(16)31/h4-13,23H,1-3H3, (H2,24,25,26,27,28)/b16-13+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JYMZMWKMAXKLAM-DTQAZKPQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 48, 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 "430.18657197" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H22N8O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "430.5" }, { 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(=NN1C2=NC(=NC(=N2)NNC=C3C=C(C=CC3=O)OC)NC4=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(=NN1C2=NC(=NC(=N2)NN/C=C/3\C=C(C=CC3=O)OC)NC4=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 { 119, 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 "430.18657197" } }, count { heavy-atom 32, 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 } } }