Mrv1909 12152018052D 84 92 0 0 1 0 999 V2000 6.5063 -3.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1609 -3.5622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7740 -4.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4384 -4.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6179 -4.7817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4464 -3.9747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6495 -3.7612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1473 -4.4157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2370 -3.0467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4505 -2.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1650 -1.8373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9619 -2.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3744 -2.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0573 -1.0194 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2394 -1.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8753 -0.9117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9496 -0.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1874 0.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0797 0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7343 1.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4965 1.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6041 0.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3175 1.2479 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0018 0.4857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6333 2.0101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5553 1.5636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9720 0.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 0.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5636 1.5636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3258 1.8793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 1.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2941 1.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 2.6436 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5636 2.3886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 2.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8313 3.7342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9720 2.9720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5553 2.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2877 3.7342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7855 4.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9675 4.2810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1012 5.1509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9191 5.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5990 5.8054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9147 6.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5241 3.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0761 4.0413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2829 3.5997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5379 4.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3448 4.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8969 3.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7038 4.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9588 4.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4067 5.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5998 5.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0142 4.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2408 5.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3113 6.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1182 6.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3732 5.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 4.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4191 -3.1544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1033 -3.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6056 -4.5711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2854 -4.0243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7832 -3.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9697 -4.7865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4719 -5.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0659 -5.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2589 -5.2233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3208 -6.1794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7688 -6.7925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0237 -7.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8307 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0856 -8.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5336 -9.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7266 -8.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4717 -8.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9618 -6.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4098 -7.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6028 -7.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3479 -6.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8999 -5.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7069 -5.8364 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 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 7 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 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 20 21 1 0 0 0 0 21 22 2 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 29 28 1 0 0 0 0 29 30 1 6 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 33 32 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 37 35 1 0 0 0 0 37 38 1 0 0 0 0 26 38 1 0 0 0 0 37 39 1 1 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 42 40 1 0 0 0 0 42 43 1 1 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 33 46 1 1 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 50 55 1 0 0 0 0 49 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 56 61 1 0 0 0 0 9 62 1 1 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 65 63 1 0 0 0 0 65 66 1 1 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 5 69 1 1 0 0 0 69 70 2 0 0 0 0 69 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 2 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 73 78 1 0 0 0 0 72 79 1 0 0 0 0 79 80 2 0 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 82 83 1 0 0 0 0 83 84 2 0 0 0 0 79 84 1 0 0 0 0 M END > DB16095 > drugbank > [H][C@]12CC[C@H](N1C(=O)[C@H](CN(CC2)S(=O)(=O)C1=CC(=CC=C1)S(=O)(=O)N1CC[C@@]2([H])CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@H](C)NC)C(=O)NC(C1=CC=CC=C1)C1=CC=CC=C1)NC(=O)[C@H](C)NC)C(=O)NC(C1=CC=CC=C1)C1=CC=CC=C1 > InChI=1S/C60H72N10O10S2/c1-39(61-3)55(71)63-49-37-67(34-32-45-28-30-51(69(45)59(49)75)57(73)65-53(41-18-9-5-10-19-41)42-20-11-6-12-21-42)81(77,78)47-26-17-27-48(36-47)82(79,80)68-35-33-46-29-31-52(70(46)60(76)50(38-68)64-56(72)40(2)62-4)58(74)66-54(43-22-13-7-14-23-43)44-24-15-8-16-25-44/h5-27,36,39-40,45-46,49-54,61-62H,28-35,37-38H2,1-4H3,(H,63,71)(H,64,72)(H,65,73)(H,66,74)/t39-,40-,45+,46+,49-,50-,51-,52-/m0/s1 > AKLBERUGKZNEJY-RTEPGWBGSA-N > C60H72N10O10S2 > 1157.42 > 1156.487430906 > 12 > 154 > 1.9397723891376086 > 121.23399185220178 > 0 > 6 > 0 > 0 > (5S,8S,10aR)-3-(3-{[(5S,8S,10aR)-8-[(diphenylmethyl)carbamoyl]-5-[(2S)-2-(methylamino)propanamido]-6-oxo-decahydropyrrolo[1,2-a][1,5]diazocin-3-yl]sulfonyl}benzenesulfonyl)-N-(diphenylmethyl)-5-[(2S)-2-(methylamino)propanamido]-6-oxo-decahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide > 3.23 > 2.8776363906666664 > -5.13 > 1 > 2 > 9 > 2 > 11.626883956483558 > 11.128254404914829 > 8.900941505411934 > 255.83999999999997 > 307.9988000000002 > 16 > 0 > 8.50e-03 g/l > 5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione > 0 > DB16095 > investigational > APG-1387 > Apg-1387 (smac mimetic) $$$$