195253 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 17 16 8 8 7 7 6 6 6 6 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 2 2 2 4 5 5 5 6 7 7 7 7 8 8 9 9 10 11 11 12 13 13 14 14 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 3 9 12 15 6 15 17 10 8 9 25 26 10 13 27 28 11 12 14 16 15 29 18 30 19 31 20 21 19 32 33 22 34 23 35 24 36 24 37 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 2 3 9 12 -1 3 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 36 37 5.3309 4.383 3.9491 7.4121 5.6452 4.7892 6.0065 5.784 5.383 4.883 3.982 3.7595 6.6536 3.2295 6.5837 2.769 5.5667 2.2318 2 4.664 6.3907 4.5855 6.3122 5.4095 6.5651 6.393 5.9416 5.245 7.209 3.3744 2.638 1.7789 1.4082 4.1531 6.9504 4.0258 6.8231 -4.355 3.454 4.355 -0.4756 -0.3674 0.226 2.6722 1.6973 3.454 1.2634 1.6973 2.6722 1.1238 0.9771 0.0846 2.9946 -1.3643 1.2764 2.292 -1.7947 -1.9308 -2.7916 -2.9277 -3.3581 2.4032 3.157 3.723 4.0585 1.3993 0.3743 3.6006 0.853 2.477 -1.4435 -1.6639 -3.0585 -3.2789 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 5 5 6 8 8 11 11 12 13 14 16 17 17 18 20 21 22 23 9 6 15 10 10 13 12 14 16 15 18 19 20 21 19 22 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 610 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B3000440000000000000000000000000000000000306080000480000000014000001E06080000000C0A85D820B0C18200000AA80325725040D20400210F101A88182066D80820A2E19391842008608C00E8C9071080800E00004000000400000000800000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-7-oxo-5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-7-oxo-5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-7-oxo-5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-7-oxo-5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-7-oxidanylidene-5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-7-keto-5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H13ClN2O2S/c19-13-5-7-14(8-6-13)21-17(22)11-12-9-10-24(23)16-4-2-1-3-15(16)18(12)20-21/h1-8,11H,9-10H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WHMCSFWQVGJBGM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 356.0386265 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H13ClN2O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 356.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CS(=O)C2=CC=CC=C2C3=NN(C(=O)C=C31)C4=CC=C(C=C4)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CS(=O)C2=CC=CC=C2C3=NN(C(=O)C=C31)C4=CC=C(C=C4)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 69 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 356.0386265 24 1 0 1 0 0 0 0 1 -1