Mrv1652307012117113D 79 82 0 0 0 0 999 V2000 -0.3794 -4.6459 0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1680 -3.7129 -0.0924 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9618 -2.7087 -0.4393 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0676 -3.6795 -0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5485 -1.8552 -1.5115 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5465 -1.0380 -1.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 -1.2724 -2.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1207 0.0673 -0.9373 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6514 -0.0617 -1.0454 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1139 -1.3775 -0.4993 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6195 -1.5125 -0.6032 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3257 -0.4279 0.1813 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8383 -0.5876 0.0264 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5388 0.4619 0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3492 0.6062 2.0108 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5001 1.3843 0.1242 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8374 2.6823 0.7352 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6855 1.5705 0.8717 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 0.2286 0.4044 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3047 1.1214 0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6636 1.0328 2.0682 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9042 2.0886 -0.0075 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4482 3.3417 0.6938 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2291 3.9773 -0.4520 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2808 2.9210 -1.5629 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0897 1.7049 -0.7375 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8092 0.4885 -0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1024 -0.0503 -1.7336 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2447 -0.2005 0.5695 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7394 -0.5931 0.4995 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6218 0.5744 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0719 1.2244 1.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9098 2.3239 1.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3157 2.7953 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8796 2.1620 -0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0320 1.0513 -0.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5685 -1.3193 1.0768 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4395 -2.0520 0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6403 -2.1924 1.8068 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3932 -5.6787 0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4133 -4.3723 1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2344 -4.6686 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4523 -4.1973 -1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9539 -3.1044 0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6697 -4.6237 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7776 -3.8274 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6301 -3.1823 -1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2430 -1.8664 -2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9405 1.0347 -1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8492 -0.0472 -2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0777 0.7915 -0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 -1.4410 0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6670 -2.2365 -1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8992 -2.5006 -0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9545 -1.5143 -1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0378 0.5778 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1151 -0.5236 1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1154 -0.5056 -1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1573 -1.5918 0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6264 1.2637 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1886 3.4777 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3533 3.0288 1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2046 -0.3412 1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 2.5232 -0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5778 3.9726 0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1145 3.0898 1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7113 4.8905 -0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2576 4.2061 -0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3468 3.0569 -2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1964 2.9350 -2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2716 0.5645 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9981 -1.2553 1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7920 -1.2509 -0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7613 0.8642 2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2632 2.8350 2.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9646 3.6451 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2155 2.5565 -1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7309 0.5969 -1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1031 -1.7024 1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 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 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 8 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 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 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 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 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 29 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 3 1 0 0 0 0 18 16 1 0 0 0 0 26 22 1 0 0 0 0 36 31 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 48 1 0 0 0 0 8 49 1 6 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 12 56 1 0 0 0 0 12 57 1 0 0 0 0 13 58 1 0 0 0 0 13 59 1 0 0 0 0 16 60 1 6 0 0 0 17 61 1 0 0 0 0 17 62 1 0 0 0 0 19 63 1 0 0 0 0 22 64 1 6 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 29 71 1 1 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 0 0 0 0 37 79 1 0 0 0 0 M END > NP0003655 > NP-MRD > [H]N1C(=O)[C@@]2([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@](N([H])C(=O)[C@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)[C@]1([H])OC1([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H] > InChI=1S/C29H40N4O6/c1-3-29(2)28(38)31-21(17-19-11-6-4-7-12-19)27(37)33-16-10-14-22(33)26(36)30-20(25(35)32-29)13-8-5-9-15-23(34)24-18-39-24/h4,6-7,11-12,20-22,24H,3,5,8-10,13-18H2,1-2H3,(H,30,36)(H,31,38)(H,32,35)/t20-,21+,22-,24+,29-/m0/s1 > FJSOMZOLXCMHSP-UHFFFAOYSA-N > C29H40N4O6 > 540.661 > 540.294785024 > 6 > 79 > 57.79274383844956 > 1 > 3 > 0 > 0 > (3S,6S,9R,14aS)-9-benzyl-6-ethyl-6-methyl-3-{6-[(2R)-oxiran-2-yl]-6-oxohexyl}-tetradecahydropyrrolo[1,2-a]1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrone > 1.72 > 1.9146948516666673 > -3.47 > 1 > 4 > 0 > 11.310000307505094 > 10.73093522899155 > -3.075136919396725 > 137.21 > 143.1092 > 10 > 0 > 1.84e-01 g/l > (3S,6S,9R,14aS)-9-benzyl-6-ethyl-6-methyl-3-{6-[(2R)-oxiran-2-yl]-6-oxohexyl}-octahydro-2H-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrone > 0 > NP0003655 > Phoenistatin $$$$