Mrv1652310201622472D 58 63 0 0 1 0 999 V2000 -0.5230 -6.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6092 -5.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0582 -4.7261 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0280 -3.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 -3.4207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7817 -3.5701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4962 -3.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1093 -3.4305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7737 -2.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9532 -2.7631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4012 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1552 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8697 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8697 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1552 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 1.3672 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2563 1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5919 2.0347 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9788 2.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2643 2.1742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5106 2.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4244 3.3302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1568 2.0248 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0706 1.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7380 0.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9105 2.3604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9967 3.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3293 3.6658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7504 3.5164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4179 3.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 4.3369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5903 4.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3988 2.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5842 0.1271 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9162 -3.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 -5.0617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8981 -5.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2307 -6.3671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6518 -6.2177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3192 -5.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -7.0382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -7.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 1 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 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 13 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 12 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 28 29 1 0 0 0 0 21 29 1 0 0 0 0 26 30 1 0 0 0 0 22 31 1 0 0 0 0 32 31 1 1 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 32 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 39 42 1 6 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 6 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 34 49 1 1 0 0 0 16 50 1 0 0 0 0 8 51 1 1 0 0 0 3 52 1 1 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 1 6 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 M END > DB11782 > drugbank > CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1CC1=C(NC2=CC(F)=CC=C12)C1=C(C[C@@H]2C[C@H](O)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)C2=CC=C(F)C=C2N1 > InChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/t21-,22-,25-,26-,27-,28-,33-,34-/m0/s1 > PKWRMUKBEYJEIX-DXXQBUJASA-N > C42H56F2N8O6 > 806.957 > 806.429087881 > 8 > 114 > 86.23056901807485 > 0 > 8 > 0 > 0 > (2S)-N-[(2S)-1-[(2R,4S)-2-[(6,6'-difluoro-3'-{[(2R,4S)-4-hydroxy-1-[(2S)-2-[(2S)-2-(methylamino)propanamido]butanoyl]pyrrolidin-2-yl]methyl}-1H,1'H-[2,2'-biindole]-3-yl)methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide > 2.21 > 1.6194761326666691 > -4.36 > 1 > 6 > 2 > 12.852050177488024 > 12.277033441862043 > 8.90364687909102 > 194.92 > 214.65020000000013 > 15 > 0 > 3.52e-02 g/l > (2S)-N-[(2S)-1-[(2R,4S)-2-[(6,6'-difluoro-3'-{[(2R,4S)-4-hydroxy-1-[(2S)-2-[(2S)-2-(methylamino)propanamido]butanoyl]pyrrolidin-2-yl]methyl}-1H,1'H-[2,2'-biindole]-3-yl)methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide > 0 > DB11782 > investigational > Birinapant > Birinapant $$$$