66988893 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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 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 1 1 1 2 3 4 4 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 14 15 16 16 16 16 17 17 17 20 20 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 28 29 29 30 30 30 31 31 32 32 33 33 33 34 34 35 35 37 37 38 38 39 39 40 40 41 41 42 42 42 43 19 30 18 19 27 33 21 36 42 13 15 22 9 11 14 19 10 44 45 12 13 17 46 47 15 18 21 48 49 50 20 18 23 24 25 26 51 52 27 53 29 28 54 55 56 57 58 59 60 61 62 63 64 65 66 28 67 31 32 68 69 70 34 71 35 72 37 73 74 36 75 36 76 38 39 40 77 41 78 43 79 43 80 81 82 83 84 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 8 9 11 14 19 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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 12.8624 10.0771 11.5356 5.4641 8.6512 13.2331 8.0622 11.2348 10.592 9.592 12.0008 9.0084 9.0084 10.4688 8.0622 8.3623 12.9405 9.1493 11.8776 7.1962 9.3191 7.1962 7.5754 8.9794 7.7453 13.7066 6.3301 6.3301 10.2976 13.5052 10.6082 10.9654 4.5981 11.5867 11.9439 12.2546 3.732 2.866 3.732 2 2.866 13.5437 2 10.449 11.1461 11.5259 12.3108 10.8673 9.9938 10.0702 13.4155 12.6305 7.1962 7.1962 7.958 7.0875 7.1928 9.4673 9.3619 8.4915 7.2574 7.3628 8.2332 13.308 14.1815 14.1051 5.7932 13.9801 13.9037 13.0302 10.1942 10.7728 4.1996 4.9966 11.7793 12.358 2.866 4.269 1.4631 2.866 12.9544 13.7364 14.1331 1.4631 1.5244 2.3337 2.6377 1.166 -2.3336 -2.4142 -0.334 0.932 0.166 0.166 0.2892 0.9707 -0.6388 1.5748 0.666 2.5777 0.6312 1.9607 1.698 1.166 -1.5893 -0.834 3.1948 3.3647 1.7908 -0.0115 0.666 -0.334 -1.7955 2.2904 -2.746 -1.0512 0.666 -2.9522 -1.2574 -2.208 1.166 0.666 2.166 1.166 2.666 -3.3647 2.166 -0.4373 -0.1123 -0.1093 -0.2477 2.0497 1.9733 1.0998 1.0298 1.1682 1.786 -1.454 3.6827 3.5773 2.7069 2.9821 3.8526 3.7472 2.1734 1.3029 1.4082 -0.4865 -0.4101 0.4634 -0.644 1.8919 2.7654 2.689 -3.2075 -0.4619 0.191 0.191 -3.5416 -0.796 0.046 2.476 0.856 3.286 -3.5573 -3.954 -3.1721 2.476 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 8 10 10 12 15 20 22 27 29 29 31 32 34 35 37 37 38 39 40 41 13 15 22 14 12 13 15 20 27 28 28 31 32 34 35 36 36 38 39 40 41 43 43 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 946 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07E38000000000000000000000000000001600000003C608000000000005801F400001E00000000000E0CE19E063ECEB30C1C00A803B4F74C0082882037222008D821BE6CD80C267AC4B5BB8639A8E6C019C8E9C79CDFF3FFA0000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[7-benzyloxy-1-(2,2-dimethylpropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]methyl]-2-methyl-pentanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[1-(2,2-dimethyl-1-oxopropyl)-3-[(4-methoxyphenyl)-oxomethyl]-7-phenylmethoxy-2-indolizinyl]methyl]-2-methylpentanoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[1-(2,2-dimethylpropanoyl)-3-(4-methoxybenzoyl)-7-phenylmethoxyindolizin-2-yl]methyl]-2-methylpentanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[1-(2,2-dimethylpropanoyl)-3-(4-methoxybenzoyl)-7-phenylmethoxyindolizin-2-yl]methyl]-2-methylpentanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[1-(2,2-dimethylpropanoyl)-3-(4-methoxyphenyl)carbonyl-7-phenylmethoxy-indolizin-2-yl]methyl]-2-methyl-pentanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(7-benzoxy-3-p-anisoyl-1-pivaloyl-indolizin-2-yl)methyl]-2-methyl-valeric acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C36H41NO6/c1-8-19-36(5,34(40)42-7)22-28-30(33(39)35(2,3)4)29-21-27(43-23-24-12-10-9-11-13-24)18-20-37(29)31(28)32(38)25-14-16-26(41-6)17-15-25/h9-18,20-21H,8,19,22-23H2,1-7H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QNNKTPMQQPTWCR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 8.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 583.29338803 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H41NO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 583.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(C)(CC1=C(N2C=CC(=CC2=C1C(=O)C(C)(C)C)OCC3=CC=CC=C3)C(=O)C4=CC=C(C=C4)OC)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(C)(CC1=C(N2C=CC(=CC2=C1C(=O)C(C)(C)C)OCC3=CC=CC=C3)C(=O)C4=CC=C(C=C4)OC)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 583.29338803 43 1 0 1 0 0 0 0 1 -1