49836020 CDK 0813212310 58 63 0 0 0 0 0 0 0 0999 V2000 3.1383 -3.8111 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.7745 -3.8111 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1420 1.1171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1066 -0.0816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5168 -1.8315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5512 -0.2691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0906 -0.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9549 2.6780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9471 -1.0088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9721 -0.1173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0624 -3.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8504 -3.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5196 -0.1813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7968 1.5234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0935 1.4712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2881 3.6502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7677 -0.9240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1451 -0.9240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9406 -0.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9657 -1.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2269 0.2964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2999 -0.2545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3187 -1.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5941 -1.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 -0.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6859 0.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0624 -2.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8504 -2.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5439 -2.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3689 -2.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2319 -1.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2178 0.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2817 -2.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6310 -2.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5181 -1.0063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1302 1.0373 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2817 -3.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6310 -3.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5673 -2.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3455 -2.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8029 -1.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3759 1.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5673 -3.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3455 -3.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8528 -2.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0599 -2.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8528 -3.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0599 -3.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0892 -1.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2883 2.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8058 0.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7091 2.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8072 1.0574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3757 2.8298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5224 1.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1301 2.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0949 2.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9547 4.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 47 1 0 0 0 0 2 48 1 0 0 0 0 21 3 1 1 0 0 0 22 4 1 1 0 0 0 5 31 2 0 0 0 0 6 32 2 0 0 0 0 7 51 2 0 0 0 0 8 52 2 0 0 0 0 9 17 1 0 0 0 0 9 25 1 0 0 0 0 9 31 1 0 0 0 0 10 18 1 0 0 0 0 10 26 1 0 0 0 0 10 32 1 0 0 0 0 11 29 1 0 0 0 0 11 37 1 0 0 0 0 12 30 1 0 0 0 0 12 38 1 0 0 0 0 35 13 1 6 0 0 0 13 51 1 0 0 0 0 36 14 1 6 0 0 0 14 52 1 0 0 0 0 53 15 1 1 0 0 0 15 57 1 0 0 0 0 54 16 1 1 0 0 0 16 58 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 1 0 0 0 18 20 1 0 0 0 0 18 24 1 1 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 27 29 2 0 0 0 0 27 33 1 0 0 0 0 28 30 2 0 0 0 0 28 34 1 0 0 0 0 29 30 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 2 0 0 0 0 33 39 1 0 0 0 0 34 38 2 0 0 0 0 34 40 1 0 0 0 0 35 41 1 0 0 0 0 36 42 1 0 0 0 0 37 43 1 0 0 0 0 38 44 1 0 0 0 0 39 45 2 0 0 0 0 40 46 2 0 0 0 0 41 49 1 0 0 0 0 42 50 1 0 0 0 0 43 47 2 0 0 0 0 44 48 2 0 0 0 0 45 47 1 0 0 0 0 46 48 1 0 0 0 0 51 53 1 0 0 0 0 52 54 1 0 0 0 0 53 55 1 0 0 0 0 54 56 1 0 0 0 0 M END > CHEBI:177705 > Birinapant > 2 > (2S)-N-[(2S)-1-[(2R,4S)-2-[[6-luoro-2-[6-luoro-3-[[(2R,4S)-4-hydroxy-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide > C42H56F2N8O6 > 806.957 > 806.42909 > 0 > FC1=CC=2NC(=C(C[C@H]3N(C[C@@H](O)C3)C(=O)[C@@H](NC(=O)[C@@H](NC)C)CC)C2C=C1)C=4NC5=C(C4C[C@H]6N(C[C@@H](O)C6)C(=O)[C@@H](NC(=O)[C@@H](NC)C)CC)C=CC(F)=C5 > 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 > 1260251-31-7 > 1260251-31-7 > DB11782 > D10417 > LSM-45858 > GT6 $$$$