Mrv1652310211601532D 55 57 0 0 1 0 999 V2000 7.5841 -3.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -4.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6486 -4.3698 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0250 -3.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4927 -5.1800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7131 -5.4500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0895 -4.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3099 -5.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1540 -5.9901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6863 -4.6399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8828 -4.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4566 -4.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9967 -3.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7567 -3.8179 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4630 -3.3917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4471 -2.5668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7248 -2.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1535 -2.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8758 -2.5392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1376 -1.3158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8439 -0.8895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8280 -0.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5344 0.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5184 1.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2248 1.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9471 1.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9630 0.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2567 -0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5662 -1.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6683 -2.1068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4784 -2.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8771 -1.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3133 -0.9381 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1854 -3.7903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -3.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5572 -6.2602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7777 -6.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1163 -5.7201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9604 -6.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8959 -5.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0518 -4.6399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5195 -5.9901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3636 -6.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9873 -7.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5841 -7.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2991 -5.7201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9227 -6.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7668 -7.0703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7023 -5.9901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3259 -6.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1055 -6.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1700 -7.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8582 -5.1800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2345 -4.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6377 -4.9099 0.0000 C 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 3 4 1 1 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 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 10 14 1 0 0 0 0 14 15 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 1 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 20 1 1 0 0 0 21 22 1 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 26 27 1 0 0 0 0 27 28 2 0 0 0 0 23 28 1 0 0 0 0 21 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 29 33 1 0 0 0 0 15 34 1 1 0 0 0 34 35 1 0 0 0 0 6 36 1 6 0 0 0 36 37 1 0 0 0 0 5 38 1 6 0 0 0 38 39 1 0 0 0 0 38 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 0 0 0 0 43 45 1 0 0 0 0 42 46 1 1 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 49 53 1 1 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 M END > DB12730 > drugbank > CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C1=NC=CS1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C > InChI=1S/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45-40(51)36(27(4)5)46(8)9)33(53-11)25-34(49)48-22-17-20-32(48)38(54-12)29(7)39(50)44-31(41-43-21-23-55-41)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,31-33,35-38H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,51)/t28-,29+,31-,32-,33+,35-,36-,37-,38+/m0/s1 > OFDNQWIFNXBECV-VFSYNPLYSA-N > C42H68N6O6S > 785.1 > 784.492105108 > 8 > 123 > 87.867211664969 > 0 > 2 > 0 > 0 > (2S)-2-[(2S)-2-(dimethylamino)-3-methylbutanamido]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-2-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl}ethyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide > 4.81 > 5.067228847333336 > -5.79 > 1 > 3 > 1 > 12.921914892969255 > 12.302499499495731 > 8.031470747479366 > 133.41 > 216.8627000000001 > 21 > 0 > 1.27e-03 g/l > (2S)-2-[(2S)-2-(dimethylamino)-3-methylbutanamido]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-2-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl}ethyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide > 0 > DB12730 > investigational > Dolastatin 10 $$$$