Mrv1652306242117493D 69 70 0 0 0 0 999 V2000 4.3749 -0.0388 1.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6988 0.1244 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4361 0.2252 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9332 0.1776 -1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6441 -0.4746 -2.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2517 -0.2400 -1.4944 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9320 0.6597 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9023 1.2356 0.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6124 0.7336 -0.0821 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 0.1747 -0.0577 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6577 -1.1037 0.5032 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0174 -1.8583 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0709 -2.7687 -0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4349 -3.1164 0.9274 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9593 -2.9326 0.9417 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2735 -1.4676 0.9358 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6533 -1.1177 1.3936 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3010 -2.2210 2.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5384 -0.7522 0.2328 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1921 -1.4892 -0.9013 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5757 0.7319 -0.0255 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3548 1.4006 1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2485 1.3590 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6098 1.5475 0.8817 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6785 1.7609 -1.4357 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6664 2.5800 -2.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3828 2.5066 -1.2949 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6125 3.6798 -0.5495 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3068 1.6623 -0.7002 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7133 1.2406 -1.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6376 1.6875 -2.8612 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7441 0.3760 -1.3827 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7693 0.9638 1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7075 -0.4804 2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2537 -0.7230 1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9409 0.3423 -2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2336 -1.0010 -2.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9236 0.9674 0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7621 2.3113 1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6632 0.7367 1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8435 1.0162 0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4435 -1.7116 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9273 -0.8538 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 -1.6653 -1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3678 -3.2950 -1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0393 -2.5945 1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2791 -4.2171 1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3651 -3.4008 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3991 -3.4950 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1796 -1.1253 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4816 -0.9062 1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5535 -0.2485 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2272 -1.7583 2.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6559 -2.5088 3.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6636 -3.0592 1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5767 -1.0520 0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0630 -0.9531 -1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1549 0.8624 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0585 0.7021 1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5950 1.8137 1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8544 2.2821 0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4993 0.8317 -2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4550 1.9055 -2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1742 3.3466 -1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1364 3.0364 -3.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0843 2.8692 -2.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5321 3.7610 -0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6950 0.7496 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1614 2.2684 0.1289 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 2 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 7 9 2 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 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 30 31 2 0 0 0 0 30 32 1 0 0 0 0 9 4 1 0 0 0 0 32 10 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 3 36 1 0 0 0 0 5 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 10 41 1 1 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 1 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 1 0 0 0 20 57 1 0 0 0 0 21 58 1 6 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 25 62 1 6 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 6 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 M END > NP0003744 > 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([H])/C([H])([H])C([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/C25H37NO5S/c1-15-10-8-6-7-9-11-22(16(2)12-20-14-32-19(5)26-20)31-23(28)13-21(27)17(3)25(30)18(4)24(15)29/h7,9,12,14-15,17-18,21-22,24,27,29H,6,8,10-11,13H2,1-5H3/b9-7-,16-12+/t15-,17-,18+,21-,22-,24-/m0/s1 > GGEZPMGQYPDHAV-PPIKOIBXSA-N > C25H37NO5S > 463.63 > 463.239244469 > 5 > 69 > 52.02208305829177 > 1 > 2 > 0 > 1 > (4S,5S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,7,9-trimethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione > 4.27 > 4.296933698999998 > -5.21 > 0 > 2 > 0 > 14.828226244645531 > 14.2034704548666 > 2.7263000480277997 > 96.72000000000001 > 127.2601 > 2 > 1 > 2.87e-03 g/l > (4S,5S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,7,9-trimethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione > 0 > NP0003744 > Epothilone C2 $$$$