PC-Compounds ::= { { id { id cid 16760211 }, 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 }, element { o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 6, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19 }, aid2 { 12, 3, 9, 24, 12, 28, 5, 18, 33, 19, 20, 21, 9, 10, 13, 11, 12, 22, 23, 14, 15, 25, 26, 27, 16, 29, 17, 30, 18, 31, 18, 32, 20, 21 }, order { double, single, single, single, single, single, single, single, single, double, triple, triple, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { 115263, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 101928, 10, -4 }, { 93957, 10, -4 }, { 97942, 10, -4 }, { 83722, 10, -4 }, { 75252, 10, -4 }, { 77522, 10, -4 }, { 111972, 10, -4 }, { 85991, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 54641, 10, -4 } }, y { { 275, 10, -2 }, { 75, 10, -2 }, { 125, 10, -2 }, { -75, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -275, 10, -2 }, { 225, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { 75, 10, -2 }, { 225, 10, -2 }, { 275, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { 3225, 10, -3 }, { 3225, 10, -3 }, { 13, 10, -2 }, { 32869, 10, -4 }, { 306, 10, -2 }, { 22131, 10, -4 }, { 94, 10, -2 }, { -56, 10, -2 }, { 187, 10, -2 }, { -137, 10, -2 }, { 106, 10, -2 }, { -137, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 14, 15, 16, 17 }, aid2 { 14, 15, 16, 17, 18, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 561, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C073A0000000000000000000000000000000000000003040 00000000000000010000001E00180000000C0881980032C080620000B807257250009204002002 021AA80100648808A03280919180200060980008C8071080000E08000000000000001000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[4-(5-methyl-3-oxo-2,4-dihydro-1H-pyridazin-6-yl)phenyl ]hydrazono]propanedinitrile" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[4-(5-methyl-3-oxo-2,4-dihydro-1H-pyridazin-6-yl)phenyl ]hydrazinylidene]propanedinitrile" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[4-(5-methyl-3-oxo-2,4-dihydro-1H-pyridazin-6-yl )phenyl]hydrazinylidene]propanedinitrile" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[4-(5-methyl-3-oxo-2,4-dihydro-1H-pyridazin-6-yl)phenyl ]hydrazinylidene]propanedinitrile" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[4-(5-methyl-3-oxidanylidene-2,4-dihydro-1H-pyridazin-6 -yl)phenyl]hydrazinylidene]propanedinitrile" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[4-(3-keto-5-methyl-2,4-dihydro-1H-pyridazin-6-yl)pheny l]hydrazono]malononitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-1 0)17-18-12(7-15)8-16/h2-5,17,20H,6H2,1H3,(H,19,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SCRSURWTCRGXGL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 23, 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 "280.10725903" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H12N6O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "280.28" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(NNC(=O)C1)C2=CC=C(C=C2)NN=C(C#N)C#N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(NNC(=O)C1)C2=CC=C(C=C2)NN=C(C#N)C#N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 113, 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 "280.10725903" } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }