Mrv1909 12091921202D 62 70 0 0 0 0 999 V2000 0.0612 -0.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8322 -1.9579 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0034 -1.9213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4772 -2.5821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3182 -2.5821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0489 0.0612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6397 -2.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8111 -2.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8321 -3.3408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6731 -3.3408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0437 -2.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2639 -2.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8846 -3.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6275 -3.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8636 -2.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0839 -2.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5244 -3.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3251 -4.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0437 -4.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2674 -3.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1573 -4.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8636 -4.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8199 -1.1136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 -1.1625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3828 -0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3339 0.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3339 1.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0559 0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6241 0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6241 1.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0559 1.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7657 1.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7657 2.5821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4563 -0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3216 0.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3216 1.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6118 1.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6118 0.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0436 0.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0436 1.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4754 1.4684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7534 1.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7534 2.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1975 1.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9404 2.6800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0173 1.8846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2744 2.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6013 3.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6992 3.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0331 3.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1188 3.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4458 4.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4754 1.3705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1975 1.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9404 2.5698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0173 1.7866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4458 4.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1188 3.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0331 2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6993 3.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2744 2.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6013 3.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 23 1 0 0 0 0 1 6 2 0 0 0 0 2 24 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 1 0 0 0 3 23 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 6 0 0 0 4 9 1 6 0 0 0 4 5 1 0 0 0 0 5 10 1 1 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 17 2 0 0 0 0 17 21 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 20 22 1 0 0 0 0 23 34 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 31 1 0 0 0 0 27 30 2 0 0 0 0 28 31 2 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 53 1 0 0 0 0 34 35 1 0 0 0 0 35 38 1 0 0 0 0 35 39 2 0 0 0 0 36 37 1 0 0 0 0 36 40 2 0 0 0 0 37 38 2 0 0 0 0 39 40 1 0 0 0 0 40 42 1 0 0 0 0 41 42 1 0 0 0 0 41 44 1 0 0 0 0 42 43 2 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 45 48 1 0 0 0 0 46 47 1 0 0 0 0 47 50 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 52 2 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 53 54 1 0 0 0 0 54 56 1 0 0 0 0 54 55 2 0 0 0 0 55 62 1 0 0 0 0 56 61 1 0 0 0 0 57 58 1 0 0 0 0 57 60 2 0 0 0 0 58 59 2 0 0 0 0 59 61 1 0 0 0 0 60 62 1 0 0 0 0 61 62 2 0 0 0 0 M END > DB02729 > drugbank > O[C@@H]1[C@@H](O)[C@@H](CC2=CC=CC=C2)N(CC2=CC=CC(=C2)C(=O)NC2=NC3=C(N2)C=CC=C3)C(=O)N(CC2=CC(=CC=C2)C(=O)NC2=NC3=C(N2)C=CC=C3)[C@@H]1CC1=CC=CC=C1 > InChI=1S/C49H44N8O5/c58-43-41(27-31-13-3-1-4-14-31)56(29-33-17-11-19-35(25-33)45(60)54-47-50-37-21-7-8-22-38(37)51-47)49(62)57(42(44(43)59)28-32-15-5-2-6-16-32)30-34-18-12-20-36(26-34)46(61)55-48-52-39-23-9-10-24-40(39)53-48/h1-26,41-44,58-59H,27-30H2,(H2,50,51,54,60)(H2,52,53,55,61)/t41-,42-,43+,44+/m1/s1 > UWSVAGUSMAEUKO-QHQGJXSCSA-N > C49H44N8O5 > 824.9243 > 824.343466558 > 7 > 106 > 87.62241275349346 > 0 > 6 > 0 > 0 > N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,5S,6S,7R)-3-({3-[(1H-1,3-benzodiazol-2-yl)carbamoyl]phenyl}methyl)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl}benzamide > 5.59 > 7.818210580333334 > -5.19 > 1 > 9 > 0 > 10.325341298728258 > 9.72356676946536 > 2.8227547883913644 > 179.57000000000002 > 237.82079999999993 > 12 > 0 > 5.38e-03 g/l > [(1R,2S,6S,9R,11S)-11-(hydroxymethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-yl]methyl sulfamate > 0 > DB02729 > EXPT00032 > experimental > SD146 > 3,3'-{[(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepane-1,3-diyl]bis(methylene)}bis[N-(1H-benzimidazol-2-yl)benzamide] $$$$