Mrv1909 11221921582D 55 59 0 0 1 0 999 V2000 -3.4856 -2.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0257 -3.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8358 -2.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3759 -3.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1059 -4.3464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1861 -3.4109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7884 -3.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5107 -3.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3548 -2.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5361 -2.6638 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1375 -1.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3188 -1.8395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1629 -1.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8852 -0.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4875 -1.1945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2769 -0.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4640 -0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8617 0.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0723 0.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4700 0.7365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4159 -0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3455 0.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5984 0.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9217 0.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9921 -0.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7392 -1.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1747 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1043 1.1928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4980 -0.1011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7510 0.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6806 1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0664 1.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7430 0.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6727 0.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0743 -0.2230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 -6.2173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2949 -6.8409 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5151 -6.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7852 -5.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5953 -5.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1354 -6.3732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8653 -4.9700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6755 -4.8141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9455 -4.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7557 -3.8786 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2156 -5.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0257 -5.2818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9455 -6.2173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4856 -6.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2156 -7.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4054 -7.7764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7557 -8.2441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5650 -7.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3751 -7.7764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0249 -8.2441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 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 2 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 11 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 13 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 21 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 30 35 1 0 0 0 0 37 36 1 6 0 0 0 37 38 1 0 0 0 0 37 53 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 6 0 0 0 43 46 1 0 0 0 0 44 45 1 0 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 50 52 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 45 2 1 0 0 0 0 M END > DBMET02885 > drugbank > C\C(SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)=C\C(=O)N1CCC[C@H]1C1=NC(=C2N1C=CN=C2N)C1=CC=C(C=C1)C(=O)NC1=CC=CC=N1 > InChI=1S/C36H40N10O8S/c1-20(55-19-24(35(52)41-18-29(49)50)42-27(47)12-11-23(37)36(53)54)17-28(48)45-15-4-5-25(45)33-44-30(31-32(38)40-14-16-46(31)33)21-7-9-22(10-8-21)34(51)43-26-6-2-3-13-39-26/h2-3,6-10,13-14,16-17,23-25H,4-5,11-12,15,18-19,37H2,1H3,(H2,38,40)(H,41,52)(H,42,47)(H,49,50)(H,53,54)(H,39,43,51)/b20-17-/t23-,24-,25-/m0/s1 > BICAVMMDZAAEGI-HUHSYRSUSA-N > C36H40N10O8S > 772.84 > 772.275129462 > 13 > 95 > 79.92955605294064 > 0 > 7 > 0 > 0 > (2S)-2-amino-4-{[(1R)-2-{[(2Z)-4-[(2S)-2-(8-amino-1-{4-[(pyridin-2-yl)carbamoyl]phenyl}imidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl]-4-oxobut-2-en-2-yl]sulfanyl}-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}butanoic acid > -0.44 > -4.2656949302466804 > -4.60 > 1 > 5 > -1 > 3.7731108480319295 > 1.7692729645507752 > 9.311343106663372 > 277.33 > 205.17190000000014 > 16 > 0 > 1.95e-02 g/l > 4-{8-amino-3-[(2S)-1-butanoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl}-N-(pyridin-2-yl)benzamide hydroxide oxidandiide > 0 > DBMET02885 > Acalabrutinib M5 Metabolite (ACP-5530) $$$$