44201736 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 9 8 8 8 8 8 7 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 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 2 3 4 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 20 20 21 23 23 24 24 25 25 25 26 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 38 38 39 39 40 41 41 42 42 43 37 16 18 17 18 22 32 81 17 19 61 22 25 26 11 13 18 44 12 14 17 45 15 46 47 20 48 49 23 50 51 22 52 53 21 54 55 19 24 56 57 58 21 59 60 27 28 29 30 31 62 63 32 64 65 33 66 34 67 35 68 36 69 38 39 70 71 37 72 37 73 40 74 40 75 41 76 42 77 78 43 79 43 80 82 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 9 11 18 13 44 2 1 10 12 17 14 45 2 1 16 2 24 19 56 2 1 20 12 59 21 60 15 2 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 2 6.5456 10.3916 7.7703 11.1121 12.7544 8.7186 12.5176 6.0973 9.9434 6.0973 9.5614 5.1734 10.9383 6.9633 7.2527 9.6845 6.8044 8.2186 8.6954 7.8293 11.5227 4.3801 6.9939 13.102 12.9282 4.5106 3.4562 6.0279 7.701 14.097 12.3438 3.7172 2.6628 5.7691 7.4422 2.7934 14.5075 14.6813 6.4762 15.5025 15.6763 16.0869 5.9763 10.3226 5.4867 5.8852 9.7032 10.1802 5.5065 4.7163 11.4967 10.7699 6.5648 7.3618 6.6538 8.8175 8.2186 8.6954 7.8293 8.3412 12.5436 13.2704 13.4408 13.3608 5.0834 3.3752 5.5895 8.2998 11.8313 11.9113 3.7982 2.09 5.1702 7.8806 14.1452 14.4268 6.3158 15.7571 16.0386 13.3713 16.7037 -3.6313 0.0941 0.1246 -1.1307 -3.1714 0.4759 -0.3237 -2.1592 -1.579 -1.5484 -2.579 -2.579 -1.1963 -1.4481 -3.079 0.8012 -0.5825 -0.8719 0.5424 -3.079 -2.579 -2.2596 -1.805 1.7671 -2.9707 -1.2474 -2.7965 -1.4224 2.0259 2.4742 -2.8704 -0.4359 -3.4052 -2.0311 2.9918 3.4401 -3.0226 -1.9585 -3.6818 3.699 -1.8582 -3.5815 -2.6697 -0.9709 -2.0389 -2.4713 -3.1616 -3.1825 -2.6174 -0.6734 -0.7774 -1.1786 -0.8514 -3.5539 -3.5539 0.9616 0.7028 1.1624 -3.699 -1.959 -0.8155 -3.2401 -3.5674 -1.5962 -0.8032 -3.0338 -0.8077 1.5875 2.3138 -0.087 -0.8801 -4.0199 -1.7938 3.1523 3.8786 -1.4554 -4.2472 4.2978 -1.2928 -4.0846 0.5381 -2.6074 6 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 16 23 23 24 24 27 28 29 30 31 31 33 34 35 36 38 39 41 42 13 14 24 27 28 29 30 33 34 35 36 38 39 37 37 40 40 41 42 43 43 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 893 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F39000000000000000000000000000000000000003060C0000000000000015000001F00100800000D14E1980E300883C00600880221D21800820000200000088881080C880A363280B11987300864D60198A8079DC8E08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-2-[(2S,6R,8E,12R)-12-[(4-fluorophenyl)methyl]-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2S,6R,8E,12R)-12-[(4-fluorophenyl)methyl]-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)-N-(phenylmethyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-benzyl-2-[(2<I>S</I>,6<I>R</I>,8<I>E</I>,12<I>R</I>)-12-[(4-fluorophenyl)methyl]-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-<I>N</I>-(2-hydroxyethyl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-2-[(2S,6R,8E,12R)-12-[(4-fluorophenyl)methyl]-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2S,6R,8E,12R)-12-[(4-fluorophenyl)methyl]-5,13-bis(oxidanylidene)-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)-N-(phenylmethyl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-2-[(2S,6R,8E,12R)-12-(4-fluorobenzyl)-5,13-diketo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C35H39FN2O5/c36-31-18-16-26(17-19-31)22-30-15-9-3-8-14-29(23-33(40)38(20-21-39)25-27-10-4-1-5-11-27)34(41)37-24-32(43-35(30)42)28-12-6-2-7-13-28/h1-8,10-13,16-19,29-30,32,39H,9,14-15,20-25H2,(H,37,41)/b8-3+/t29-,30-,32-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XLVFAOACBLRJTI-FLZRJFTISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 586.28430051 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H39FN2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 586.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(C(=O)OC(CNC(=O)C(CC=C1)CC(=O)N(CCO)CC2=CC=CC=C2)C3=CC=CC=C3)CC4=CC=C(C=C4)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C\1C[C@@H](C(=O)O[C@H](CNC(=O)[C@H](C/C=C1)CC(=O)N(CCO)CC2=CC=CC=C2)C3=CC=CC=C3)CC4=CC=C(C=C4)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 95.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 586.28430051 43 3 3 0 1 1 0 0 1 -1