54731487 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 17 17 8 8 8 8 8 8 8 7 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 21 22 22 22 24 24 24 25 25 25 27 28 28 29 29 29 21 21 15 23 16 42 18 45 20 46 23 26 27 14 24 34 26 48 49 28 53 54 14 16 17 30 15 31 21 22 18 32 20 23 19 33 20 35 36 37 38 39 40 25 26 41 27 43 44 28 29 47 50 51 52 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 14 16 17 30 3 1 14 10 13 15 31 3 1 15 3 14 21 22 3 1 16 4 13 18 32 3 1 18 5 16 19 33 3 1 24 10 25 26 41 3 1 28 12 27 29 47 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8.4343 8.4343 6.9343 4.3198 2.5381 4.3198 6.0682 7.8003 8.6663 6.0682 6.0682 10.3984 5.2022 6.0682 6.9343 4.3083 5.2022 3.4022 3.4022 4.3083 7.9343 7.4343 6.0682 6.9343 7.8003 6.9343 8.6663 9.5323 9.5323 5.207 6.6052 3.7744 2.8647 5.5313 2.7914 3.1932 8.5543 7.9712 7.7443 6.8973 6.3973 3.7865 7.4018 8.1988 2 3.7865 10.0693 6.0682 5.5313 8.9124 9.5323 10.1524 10.9353 10.3984 -1.5006 0.2314 -1.6346 0.9 -0.1105 -3.1692 -3.1346 2.8654 2.3654 0.8654 2.8654 1.3654 -0.6346 -0.1346 -0.6346 -0.0999 -1.6346 -0.6138 -1.6554 -2.1693 -0.6346 0.2314 -2.1346 1.3654 0.8654 2.3654 1.3654 0.8654 -0.1346 -0.0146 0.1754 0.2152 -0.9228 1.1754 -1.5493 -2.2391 -0.6346 -0.0786 0.7684 0.5414 1.6754 1.2162 0.3904 0.3904 -0.4184 -3.4854 0.5554 3.4854 2.5554 -0.1346 -0.7546 -0.1346 1.0554 1.9854 3 3 3 3 3 3 3 13 14 15 16 18 24 28 17 10 22 4 5 25 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 732 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3800060000000000000000000000000000000000244000000000000000800000001E02100800000D7FE180C6020802C00600880281D0180000000020200000088188034803541A01A02017500007D000992103FFEDFCDE00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-amino-2-[[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-4-oxo-hexanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-amino-2-[[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-2-benzopyran-4-yl]amino]-4-oxohexanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-amino-2-[[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4<I>a</I>,5,6,7-tetrahydro-4<I>H</I>-isochromen-4-yl]amino]-4-oxohexanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-amino-2-[[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-4-oxohexanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-azanyl-2-[[3-[bis(chloranyl)methyl]-3-methyl-5,6,8-tris(oxidanyl)-1-oxidanylidene-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-4-oxidanylidene-hexanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-amino-2-[[3-(dichloromethyl)-5,6,8-trihydroxy-1-keto-3-methyl-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-4-keto-hexanamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H25Cl2N3O7/c1-5(20)7(23)3-6(14(21)27)22-13-11-10(8(24)4-9(25)12(11)26)15(28)29-17(13,2)16(18)19/h5-6,9,11-13,16,22,24-26H,3-4,20H2,1-2H3,(H2,21,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MVQRHIQTRCXASG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 453.1069555 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H25Cl2N3O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 454.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C(=O)CC(C(=O)N)NC1C2C(C(CC(=C2C(=O)OC1(C)C(Cl)Cl)O)O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C(=O)CC(C(=O)N)NC1C2C(C(CC(=C2C(=O)OC1(C)C(Cl)Cl)O)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 185 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 453.1069555 29 7 0 7 0 0 0 0 1 -1