Mrv1718011291812542D 61 68 0 0 0 0 999 V2000 -2.5901 -2.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8689 -3.2065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1677 -2.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1878 -1.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9090 -1.5798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6101 -1.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9090 -0.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8689 -4.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1677 -4.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4465 -4.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 -4.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 -5.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4666 -5.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1878 -5.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9089 -5.6826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9089 -6.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6302 -6.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3514 -6.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3314 -5.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6101 -5.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0725 -6.8846 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9357 -5.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -5.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6101 -0.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 0.5116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8529 0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8328 1.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1122 2.1433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0571 2.9349 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3365 3.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4984 2.1795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3640 2.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1064 3.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1264 4.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4259 4.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2947 4.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9055 2.9767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4698 3.6773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4326 5.4088 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.8689 4.5156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1878 0.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1878 -0.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4666 0.9203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 0.4715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9557 0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6769 0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6569 -0.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9357 -0.7544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2345 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4782 0.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9510 0.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4261 -0.6342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8889 5.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6313 5.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3319 5.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0525 5.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0725 6.4969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3719 6.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6514 6.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 5.8444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1182 5.8082 0.0000 O 0 5 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 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 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 13 14 1 0 0 0 0 9 14 2 0 0 0 0 14 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 19 20 1 0 0 0 0 15 20 2 0 0 0 0 18 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 7 24 2 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 27 31 2 0 0 0 0 30 32 2 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 30 36 1 0 0 0 0 29 37 2 0 0 0 0 29 38 2 0 0 0 0 35 39 1 0 0 0 0 34 40 1 0 0 0 0 25 26 2 0 0 0 0 26 41 1 0 0 0 0 41 42 2 0 0 0 0 7 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 44 49 2 0 0 0 0 46 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 47 52 1 0 0 0 0 40 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 54 59 1 0 0 0 0 39 60 2 0 0 0 0 39 61 1 0 0 0 0 M CHG 2 39 1 61 -1 M END > DB11581 > drugbank > CC1(C)CCC(CN2CCN(CC2)C2=CC=C(C(=O)NS(=O)(=O)C3=CC=C(NCC4CCOCC4)C(=C3)[N+]([O-])=O)C(OC3=CN=C4NC=CC4=C3)=C2)=C(C1)C1=CC=C(Cl)C=C1 > InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54) > LQBVNQSMGBZMKD-UHFFFAOYSA-N > C45H50ClN7O7S > 868.45 > 867.3180959 > 10 > 111 > 93.95388281222316 > 0 > 3 > 0 > 0 > 4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-(3-nitro-4-{[(oxan-4-yl)methyl]amino}benzenesulfonyl)-2-{1H-pyrrolo[2,3-b]pyridin-5-yloxy}benzamide > 6.92 > 6.762158637639526 > -5.97 > 1 > 8 > 0 > 13.574023476501122 > 4.191982334610934 > 7.955635070610022 > 172.03 > 238.5852999999999 > 12 > 0 > 9.33e-04 g/l > venetoclax > 0 > DB11581 > approved; investigational > Venetoclax > 4-(4-((2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl)methyl)piperazin-1-yl)-N-((3-nitro-4-((tetrahydro-2H-pyran-4-ylmethyl)amino)phenyl)sulfonyl)-2-(1H-pyrrolo(2,3-b)pyridin-5-yloxy)benzamide; 4-(4-{[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-({3-nitro-4-[(tetrahydro-2H-pyran-4-ylmethyl)amino]phenyl}sulfonyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide; 4-{4-[(4'-chloro-5,5-dimethyl[3,4,5,6-tetrahydro[1,1'-biphenyl]]-2-yl)methyl]piperazin-1-yl}-N-(3-nitro-4-{[(oxan-4-yl)methyl]amino}benzene-1-sulfonyl)-2-[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide > Venclexta; Venclyxto $$$$