PC-Compounds ::= { { id { id cid 47608 }, 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 }, element { o, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 12, 7, 8, 12, 4, 11, 15, 6, 15, 30, 34, 35, 9, 21, 22, 10, 23, 24, 11, 25, 26, 11, 13, 14, 15, 27, 16, 17, 18, 28, 19, 29, 20, 31, 20, 32, 33 }, order { double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, 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, 34, 35 }, conformers { { x { { 45981, 10, -4 }, { 54641, 10, -4 }, { 80901, 10, -4 }, { 89962, 10, -4 }, { 98602, 10, -4 }, { 107282, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 80901, 10, -4 }, { 3732, 10, -3 }, { 89962, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 80829, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 98579, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 112639, 10, -4 }, { 107306, 10, -4 } }, y { { 15173, 10, -4 }, { 173, 10, -4 }, { -15173, 10, -4 }, { -10035, 10, -4 }, { 5415, 10, -4 }, { 448, 10, -4 }, { -9827, 10, -4 }, { 5173, 10, -4 }, { -14827, 10, -4 }, { 173, 10, -4 }, { -9827, 10, -4 }, { 5173, 10, -4 }, { 552, 10, -3 }, { 173, 10, -4 }, { 381, 10, -4 }, { 5173, 10, -4 }, { -9827, 10, -4 }, { 173, 10, -4 }, { -14827, 10, -4 }, { -9827, 10, -4 }, { -875, 10, -3 }, { -15653, 10, -4 }, { 9923, 10, -4 }, { 9923, 10, -4 }, { -19576, 10, -4 }, { -19576, 10, -4 }, { 1172, 10, -3 }, { 11373, 10, -4 }, { -12927, 10, -4 }, { 11615, 10, -4 }, { 3273, 10, -4 }, { -21027, 10, -4 }, { -12927, 10, -4 }, { 3569, 10, -4 }, { -5752, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 10, 10, 13, 14, 14, 16, 17, 18, 19 }, aid2 { 4, 11, 15, 11, 13, 15, 16, 17, 18, 19, 20, 20 } } } } } }, 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 { 345, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { 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 2 }, { 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 '00000371C073A0000000000000000000000000000000000000003C58 80000000000000B1C000001E00180000000C08C19E0431B093620000AA03277270009204022402 021CB8213864D80820B280D59184A108709E0088C9871888008E00000000000000000000000000 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 "(3-hydrazino-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-p henyl-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 "(3-hydrazinyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)- phenylmethanone" }, { 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 "(3-hydrazinyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin -6-yl)-phenylmethanone" }, { 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 "(3-hydrazinyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)- phenylmethanone" }, { 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 "(3-diazanyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-ph enyl-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 "(3-hydrazino-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-p henyl-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/C14H15N5O/c15-16-13-8-11-9-19(7-6-12(11)17-18-13) 14(20)10-4-2-1-3-5-10/h1-5,8H,6-7,9,15H2,(H,16,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ALAXZYHFVBSJKZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 4, 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 "269.12766012" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H15N5O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "269.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CC2=CC(=NN=C21)NN)C(=O)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CC2=CC(=NN=C21)NN)C(=O)C3=CC=CC=C3" }, { 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 { 841, 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 "269.12766012" } }, count { heavy-atom 20, 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 5 } } }