8223 -OEChem-03072012263D 78 85 0 1 0 0 0 0 0999 V2000 -1.3765 1.6080 -1.3125 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9349 1.2823 0.9482 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3213 1.0626 0.9424 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7674 -1.5082 -2.1688 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6298 1.0444 -1.8637 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6103 2.4415 0.2639 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1739 0.3230 -0.7621 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1177 -0.3779 -1.2742 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8371 -2.6409 -0.8505 N 0 0 2 0 0 0 0 0 0 0 0 0 8.9537 -0.1552 1.1174 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3827 2.6789 -0.4813 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4414 1.4938 -0.3625 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9047 4.0392 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4897 0.0073 -0.2149 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1190 3.6717 0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2257 4.7659 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1822 0.3289 -1.9311 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2312 1.2144 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4678 -0.4281 -1.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3816 -1.0994 0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9012 0.5194 -3.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1066 -0.8634 -0.5109 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9358 -1.6728 -0.5856 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2057 0.0414 -1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6838 -1.8321 1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6807 -1.9457 -1.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4767 -0.3244 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1611 -2.3546 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1722 0.0035 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5291 0.5971 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1799 -1.3389 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7907 0.0045 0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4411 -3.4502 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6077 -1.3837 1.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9477 -2.9483 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8997 0.7323 1.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5262 -1.4159 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4320 1.9660 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8166 2.0952 1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8160 -2.0632 2.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1562 -3.6278 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5562 2.6946 1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0902 -3.1851 1.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6856 2.7957 -1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2719 4.5574 -0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3552 3.9656 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0872 -0.3418 -1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0136 3.5909 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1767 3.8073 0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1218 5.6203 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6369 5.1270 -0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6065 -1.8271 0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0566 -0.6905 1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6334 2.1308 1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3489 -1.2279 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1039 1.2457 -3.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6345 -0.4247 -3.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7889 0.9150 -3.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5427 -1.3214 0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3126 -1.3867 -1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8962 -2.6687 -1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9830 -1.5092 -2.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5974 -3.1152 -0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8557 -2.8482 1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8456 0.9218 0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5463 -4.0413 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2161 -4.1837 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2335 -2.8518 1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3876 -0.5599 2.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2281 -3.3000 -0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2194 -2.2452 0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 2.4943 0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9023 0.0810 1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6811 2.6679 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5360 -1.7292 2.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3697 -4.5016 -0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4504 3.7565 1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0294 -3.7166 1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 54 1 0 0 0 0 3 18 2 0 0 0 0 4 19 2 0 0 0 0 5 24 2 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 8 17 1 0 0 0 0 8 24 1 0 0 0 0 8 55 1 0 0 0 0 9 23 1 0 0 0 0 9 26 1 0 0 0 0 9 33 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 73 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 44 1 0 0 0 0 13 16 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 20 25 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 22 29 1 0 0 0 0 22 59 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 60 1 0 0 0 0 25 34 2 0 0 0 0 25 35 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 30 32 2 0 0 0 0 30 38 1 0 0 0 0 31 32 1 0 0 0 0 31 37 2 0 0 0 0 32 36 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 40 1 0 0 0 0 34 69 1 0 0 0 0 35 41 2 0 0 0 0 35 70 1 0 0 0 0 36 39 2 0 0 0 0 37 71 1 0 0 0 0 38 42 2 0 0 0 0 38 72 1 0 0 0 0 39 42 1 0 0 0 0 39 74 1 0 0 0 0 40 43 2 0 0 0 0 40 75 1 0 0 0 0 41 43 1 0 0 0 0 41 76 1 0 0 0 0 42 77 1 0 0 0 0 43 78 1 0 0 0 0 M END > DB00696 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XCGSFFUVFURLIX-VFGNJEKYSA-N/SDF?record_type=3d > [H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]21O > InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1 > XCGSFFUVFURLIX-VFGNJEKYSA-N > C33H35N5O5 > 581.6615 > 581.263819255 > 6 > 78 > 0.8557379920206556 > 62.22885740515149 > 1 > 3 > 0 > 0 > (4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide > 2.95 > 2.597697310346601 > -3.42 > 0 > 1 > 8 > 1 > 11.635502175693672 > 9.695263245586666 > 7.780484014775068 > 118.20999999999998 > 160.16779999999994 > 4 > 0 > 2.23e-01 g/l > lugol's iodine > 0 $$$$