47608 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 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 5 255 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 4.5981 5.4641 8.0901 8.9962 9.8602 10.7282 5.4641 6.3301 6.3301 7.1962 7.1962 4.5981 8.0901 3.732 8.9962 2.866 3.732 2 2.866 2 4.8535 5.252 6.7287 5.9316 5.9316 6.7287 8.0829 2.866 4.269 9.8579 1.4631 2.866 1.4631 11.2639 10.7306 1.5173 0.0173 -1.5173 -1.0035 0.5415 0.0448 -0.9827 0.5173 -1.4827 0.0173 -0.9827 0.5173 0.552 0.0173 0.0381 0.5173 -0.9827 0.0173 -1.4827 -0.9827 -0.875 -1.5653 0.9923 0.9923 -1.9576 -1.9576 1.172 1.1373 -1.2927 1.1615 0.3273 -2.1027 -1.2927 0.3569 -0.5752 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 10 10 13 14 14 16 17 18 19 4 11 15 11 13 15 16 17 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 345 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073A0000000000000000000000000000000000000003C5880000000000000B1C000001E00180000000C08C19E0431B093620000AA03277270009204022402021CB8213864D80820B280D59184A108709E0088C9871888008E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-hydrazino-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-phenyl-methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-hydrazinyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-phenylmethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-hydrazinyl-7,8-dihydro-5<I>H</I>-pyrido[4,3-c]pyridazin-6-yl)-phenylmethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-hydrazinyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-phenylmethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-diazanyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-phenyl-methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-hydrazino-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)-phenyl-methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 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) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ALAXZYHFVBSJKZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 269.12766012 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H15N5O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 269.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CC2=CC(=NN=C21)NN)C(=O)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CC2=CC(=NN=C21)NN)C(=O)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 84.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 269.12766012 20 0 0 0 0 0 0 0 1 5