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0 0 0 0 0 0 0 0 0 0 -14.2032 -22.9943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6959 -22.3232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5768 -15.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0919 -14.3908 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.2714 -14.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7865 -13.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9660 -13.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6305 -14.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1154 -15.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9359 -15.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5835 -12.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0986 -12.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4040 -12.7110 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -12.3177 -11.8905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4902 -13.5315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2245 -12.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1382 -11.8043 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -13.3107 -13.4452 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -14.0449 -12.5385 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -10.4643 -10.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7998 -9.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7129 -4.1843 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.2280 -4.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3804 -4.6692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0455 -3.6994 0.0000 O 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 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 10 16 1 0 0 0 0 8 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 1 0 0 0 0 21 23 2 0 0 0 0 17 23 1 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 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 24 29 1 0 0 0 0 27 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 1 0 0 0 0 35 36 2 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 43 42 1 1 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 46 51 1 0 0 0 0 49 52 1 0 0 0 0 52 53 2 0 0 0 0 52 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 58 60 1 0 0 0 0 58 61 2 0 0 0 0 43 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 64 69 1 0 0 0 0 41 70 1 0 0 0 0 70 71 2 0 0 0 0 38 71 1 0 0 0 0 70 72 1 0 0 0 0 72 73 2 0 0 0 0 72 74 2 0 0 0 0 72 75 1 0 0 0 0 75 76 1 0 0 0 0 75 77 1 0 0 0 0 75 78 1 0 0 0 0 33 79 1 0 0 0 0 79 80 2 0 0 0 0 30 80 1 0 0 0 0 7 81 1 0 0 0 0 81 82 1 0 0 0 0 81 83 2 0 0 0 0 81 84 2 0 0 0 0 M END > DB16285 > drugbank > CC(C)N1C(C)=C(C(=C1C1=CC=C(Cl)C=C1)C1=CC(=CC(F)=C1)N1CCN(CC1)C1=CC=C(NS(=O)(=O)C2=CC=C(N[C@H](CCN3CCC(CC3)C(=O)OCCCP(O)(O)=O)CSC3=CC=CC=C3)C(=C2)S(=O)(=O)C(F)(F)F)C=C1)S(C)(=O)=O > InChI=1S/C57H66ClF4N6O11PS4/c1-38(2)68-39(3)55(82(4,73)74)53(54(68)40-11-13-43(58)14-12-40)42-33-44(59)35-48(34-42)67-29-27-66(28-30-67)47-17-15-45(16-18-47)64-84(77,78)50-19-20-51(52(36-50)83(75,76)57(60,61)62)63-46(37-81-49-9-6-5-7-10-49)23-26-65-24-21-41(22-25-65)56(69)79-31-8-32-80(70,71)72/h5-7,9-20,33-36,38,41,46,63-64H,8,21-32,37H2,1-4H3,(H2,70,71,72)/t46-/m1/s1 > QIOCQCYXBYUYLH-YACUFSJGSA-N > C57H66ClF4N6O11PS4 > 1281.84 > 1280.303469 > 14 > 150 > -0.31514305192222336 > 129.6009498374567 > 0 > 4 > 0 > 0 > (3-{1-[(3R)-3-[(4-{[4-(4-{3-[2-(4-chlorophenyl)-4-methanesulfonyl-5-methyl-1-(propan-2-yl)-1H-pyrrol-3-yl]-5-fluorophenyl}piperazin-1-yl)phenyl]sulfamoyl}-2-trifluoromethanesulfonylphenyl)amino]-4-(phenylsulfanyl)butyl]piperidine-4-carbonyloxy}propyl)phosphonic acid > 6.85 > 7.697502599324145 > -5.61 > 1 > 0 > 8 > 0 > 8.311848181073207 > 1.8041105580471566 > 7.750144558627689 > 224.95999999999995 > 323.9971000000003 > 24 > 0 > 3.17e-03 g/l > 5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione > 0 > DB16285 > investigational > Pelcitoclax > Pelcitoclax $$$$