Mrv1652304282216002D 37 38 0 0 1 0 999 V2000 -1.6113 5.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7868 5.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3508 4.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7395 3.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5640 3.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9999 4.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7928 2.8422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1097 2.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4587 2.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3340 2.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1052 1.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1266 2.4288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7211 3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5229 3.8016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5137 2.7720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1082 3.3440 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9100 4.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5045 4.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1174 4.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9008 3.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0990 2.3143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4953 3.6872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2879 3.4584 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8824 4.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6750 3.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2695 4.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 4.1449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0714 5.1745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8732 3.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4861 2.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2787 2.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8916 2.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2971 4.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3248 1.6279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1174 1.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5628 3.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5686 2.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 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 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 15 1 1 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 23 22 1 6 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 23 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 22 33 1 0 0 0 0 12 34 1 1 0 0 0 34 35 1 0 0 0 0 10 36 1 0 0 0 0 7 37 1 0 0 0 0 M END > NP0068744 > NP-MRD > CN[C@H](C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](\C=C(/C)C(O)=O)C(C)C)C(C)(C)C1=CN(C)C2=CC=CC=C12 > InChI=1S/C29H44N4O4/c1-17(2)23(15-19(5)28(36)37)33(10)27(35)24(18(3)4)31-26(34)25(30-8)29(6,7)21-16-32(9)22-14-12-11-13-20(21)22/h11-18,23-25,30H,1-10H3,(H,31,34)(H,36,37)/b19-15+/t23-,24+,25-/m1/s1 > XLMQHOWHUACFMZ-OMZRSGGISA-N > C29H44N4O4 > 512.695 > 512.336255913 > 5 > 81 > 57.73040611508262 > 0 > 3 > 0 > 0 > (2E,4S)-4-[(2S)-N,3-dimethyl-2-[(2S)-3-methyl-3-(1-methyl-1H-indol-3-yl)-2-(methylamino)butanamido]butanamido]-2,5-dimethylhex-2-enoic acid > 3.56 > 1.951445545429242 > -4.79 > 0 > 2 > 0 > 12.888496319527594 > 4.363407030331158 > 8.549406920793475 > 103.67 > 146.9022 > 11 > 0 > 8.29e-03 g/l > (2E,4S)-4-[(2S)-N,3-dimethyl-2-[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanamido]butanamido]-2,5-dimethylhex-2-enoic acid > 0 > NP0068744 > (+)-Hemiasterlin C $$$$