Mrv0541 02231216232D 54 60 0 0 1 0 999 V2000 -3.9835 13.7602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3414 13.0169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8270 12.3719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0227 12.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0106 11.5676 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3656 11.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5976 11.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4747 12.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7067 12.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0617 11.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1847 11.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9526 10.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7539 11.2096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7539 10.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0395 9.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3250 10.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6105 9.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6105 9.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3250 8.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0395 9.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3250 7.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0395 7.4971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6105 7.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6105 6.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9431 6.1872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1980 5.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0230 5.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2780 6.1872 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4972 11.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1422 11.0532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6808 12.3719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4851 12.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0463 11.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8506 12.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4117 11.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1685 10.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3642 10.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8031 11.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1211 9.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3167 9.5857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6822 9.1645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4390 8.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6583 8.1095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6707 7.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4590 7.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9339 7.7160 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1664 13.0169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5244 13.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0596 14.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4176 15.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9529 15.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1302 15.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7722 15.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2369 14.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 5 6 1 1 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 7 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 24 28 1 0 0 0 0 13 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 33 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 42 46 1 0 0 0 0 31 47 1 0 0 0 0 2 47 1 0 0 0 0 47 48 1 1 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 49 54 1 0 0 0 0 M END > DB02702 > drugbank > O[C@@H]1[C@@H](O)[C@@H](CC2=CC=CC=C2)N(CC2=CC=CC(=C2)C(=O)NC2=NC=CS2)C(=O)N(CC2=CC=CC(=C2)C(=O)NC2=NC=CS2)[C@H]1CC1=CC=CC=C1 > InChI=1S/C41H38N6O5S2/c48-35-33(23-27-9-3-1-4-10-27)46(25-29-13-7-15-31(21-29)37(50)44-39-42-17-19-53-39)41(52)47(34(36(35)49)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(51)45-40-43-18-20-54-40/h1-22,33-36,48-49H,23-26H2,(H,42,44,50)(H,43,45,51)/t33-,34+,35-,36-/m0/s1 > InChIKey=JDALSSGOBMTZEP-WLPVSNDTSA-N > 7 > 78.11557665934411 > 0 > 4 > 758.234509736 > 0 > C41H38N6O5S2 > 0 > 3-{[(4S,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-({3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}methyl)-1,3-diazepan-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide > 4.43 > 6.563279775 > -5.60 > 758.908 > 1 > 7 > 0 > 9.756374263583687 > 9.154387287122107 > 0.20182791102425413 > 147.99 > 210.4165999999999 > 12 > 0 > 1.90e-03 g/l > 3-{[(4S,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-({3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}methyl)-1,3-diazepan-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide > 0 > DB02702 > experimental > XV638 $$$$