Mrv1652307012117483D 81 82 0 0 0 0 999 V2000 0.0631 -3.8804 -1.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5899 -3.4657 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4606 -2.4392 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9751 -2.0313 1.0749 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4379 -0.5820 1.1681 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7421 -0.3372 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 -0.6382 -0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7266 0.1850 1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0777 0.4691 0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7769 -0.4699 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2050 0.3821 -0.4517 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8400 1.8616 0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6427 3.1368 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6467 1.6238 0.8299 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4413 0.3253 0.9627 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2546 1.5680 0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5226 2.6670 1.0807 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6263 1.7354 -0.8369 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0113 3.0699 -1.0354 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4047 4.0536 -0.1392 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4823 3.0992 -1.1101 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9665 4.5526 -0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1668 2.3615 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5723 1.9639 0.9528 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6224 2.0744 -0.0946 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3552 3.2030 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9051 0.8017 0.6596 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9392 0.9459 1.5880 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2015 -0.3663 -0.2487 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8411 0.0620 -1.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9304 -1.0915 -0.5510 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9021 -2.5115 -0.0552 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2409 -3.0081 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9078 -2.7012 1.0711 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3986 -4.1002 1.0352 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1129 -4.2092 0.9088 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7402 -4.6296 -1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8895 -4.3616 -2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3292 -2.9980 -2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7075 -1.9968 -1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8471 -2.6509 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1467 -2.0931 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6645 -0.5116 2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8285 -0.0957 -1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0963 -0.1837 -1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0989 -1.7044 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 0.4339 2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4541 -1.5006 -0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9738 3.8946 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9023 3.3703 -0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5571 2.9423 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 0.9654 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4029 1.4738 -1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3752 3.4358 -2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3673 4.9311 -0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8495 2.7392 -2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7222 4.8998 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4866 5.2018 -1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0481 4.5803 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9902 2.0098 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6309 3.8952 1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0104 3.7349 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0318 2.8503 1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0076 0.5017 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8367 0.8813 1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9584 -0.9968 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0331 0.3105 -2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3105 -0.8794 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6162 0.8164 -1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7224 -1.1009 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0321 -0.5691 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6204 -3.2110 -0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4972 -2.5931 1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0277 -2.9531 -0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0834 -4.1127 0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4321 -2.4618 2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1272 -1.9298 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7144 -4.5965 1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 -4.7030 0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6431 -4.0407 1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2867 -5.3044 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 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 12 14 2 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 2 1 0 0 0 0 14 9 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 1 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 47 1 0 0 0 0 10 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 6 0 0 0 20 55 1 0 0 0 0 21 56 1 6 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 25 60 1 6 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 1 0 0 0 28 65 1 0 0 0 0 29 66 1 1 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 72 1 6 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 M END > NP0003753 > NP-MRD > [H]O[C@@]1([H])C([H])([H])C(=O)O[C@]([H])(C(=C(/[H])C2=C([H])SC(=N2)C([H])([H])[H])\C([H])([H])[H])C([H])([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C(=O)[C@@]1([H])C([H])([H])[H])C([H])([H])[H] > InChI=1S/C29H45NO5S/c1-17-9-8-10-18(2)13-20(4)28(33)22(6)29(34)21(5)25(31)15-27(32)35-26(12-11-17)19(3)14-24-16-36-23(7)30-24/h11,14,16,18,20-22,25-26,28,31,33H,8-10,12-13,15H2,1-7H3/b17-11-,19-14+/t18-,20+,21+,22-,25+,26+,28+/m1/s1 > LUSOGNSOTZPASB-MHIRMNDESA-N > C29H45NO5S > 519.74 > 519.301844727 > 5 > 81 > 59.35927352045509 > 0 > 2 > 0 > 0 > (4S,5S,7R,8S,9S,11R,15Z,18S)-4,8-dihydroxy-5,7,9,11,15-pentamethyl-18-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione > 5.13 > 5.716451396999998 > -5.56 > 0 > 2 > 0 > 14.827986596501663 > 14.203239462136683 > 2.7263000319259025 > 96.72000000000001 > 145.29269999999997 > 2 > 0 > 1.44e-03 g/l > (4S,5S,7R,8S,9S,11R,15Z,18S)-4,8-dihydroxy-5,7,9,11,15-pentamethyl-18-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione > 0 > NP0003753 > Epothilone D1 $$$$