Mrv0541 05031420302D 66 72 0 0 1 0 999 V2000 -9.3861 13.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8558 12.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4302 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5572 4.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 15.6750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.9697 4.7289 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8427 4.4270 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.2717 3.6020 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 6.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 11.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7322 2.5855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5408 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8908 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 3.3000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 5.7750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 2 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 2 0 0 0 0 12 8 1 0 0 0 0 13 9 2 0 0 0 0 14 10 1 0 0 0 0 15 11 2 0 0 0 0 17 16 2 0 0 0 0 20 18 1 0 0 0 0 21 19 1 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 34 8 2 0 0 0 0 34 9 1 0 0 0 0 35 10 2 0 0 0 0 35 11 1 0 0 0 0 36 31 1 0 0 0 0 36 32 1 0 0 0 0 37 12 2 0 0 0 0 37 13 1 0 0 0 0 38 19 1 0 0 0 0 38 33 1 0 0 0 0 39 14 2 0 0 0 0 39 15 1 0 0 0 0 40 6 2 0 0 0 0 40 7 1 0 0 0 0 41 16 1 0 0 0 0 41 30 2 0 0 0 0 42 18 1 0 0 0 0 42 34 1 0 0 0 0 42 36 2 0 0 0 0 43 17 1 0 0 0 0 44 30 1 0 0 0 0 44 43 2 0 0 0 0 45 35 1 0 0 0 0 46 1 1 0 0 0 0 46 2 1 0 0 0 0 46 20 1 0 0 0 0 46 31 1 0 0 0 0 48 37 1 0 0 0 0 49 47 1 0 0 0 0 50 47 1 0 0 0 0 51 47 1 0 0 0 0 38 52 1 1 0 0 0 52 43 1 0 0 0 0 53 45 1 0 0 0 0 54 21 1 0 0 0 0 54 26 1 0 0 0 0 54 27 1 0 0 0 0 55 22 1 0 0 0 0 55 23 1 0 0 0 0 55 32 1 0 0 0 0 56 24 1 0 0 0 0 56 25 1 0 0 0 0 56 39 1 0 0 0 0 57 45 2 0 0 0 0 62 28 1 0 0 0 0 62 29 1 0 0 0 0 63 33 1 0 0 0 0 63 40 1 0 0 0 0 64 44 1 0 0 0 0 64 47 1 0 0 0 0 64 58 2 0 0 0 0 64 59 2 0 0 0 0 65 41 1 0 0 0 0 65 53 1 0 0 0 0 65 60 2 0 0 0 0 65 61 2 0 0 0 0 38 66 1 1 0 0 0 M END > DB12340 > drugbank > [H][C@@](CCN1CCOCC1)(CSC1=CC=CC=C1)NC1=C(C=C(C=C1)S(=O)(=O)NC(=O)C1=CC=C(C=C1)N1CCN(CC2=C(CCC(C)(C)C2)C2=CC=C(Cl)C=C2)CC1)S(=O)(=O)C(F)(F)F > InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1 > JLYAXFNOILIKPP-KXQOOQHDSA-N > C47H55ClF3N5O6S3 > 974.613 > 973.295508909 > 10 > 120 > 0.22993141183339932 > 99.45360902802845 > 0 > 2 > 0 > 0 > 4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-trifluoromethanesulfonylbenzenesulfonyl)benzamide > 7.77 > 7.933811201599988 > -6.66 > 1 > 0 > 7 > 0 > 13.2353333454835 > 4.257979983285205 > 8.297490260386903 > 128.35999999999999 > 256.3622 > 16 > 0 > 2.12e-04 g/l > biotin > 0 > DB12340 > DB05764 > investigational > Navitoclax > (R)-4-(3-Morpholin-4-Yl-1-Phenylsulfanylmethyl-Propylamino)-N-(4-{4-[2-(4-Chlorophenyl)-5,5-Dimethylcyclohex-1-Enylmethyl]-Piperazin-1-Yl}-Benzoyl)-3-Trifluoromethanesulfonylbenzenesulfonamide; Navitoclax > Navitoclax dihydrochloride $$$$