Mrv1652306242117493D 69 70 0 0 0 0 999 V2000 9.6407 -0.7825 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3790 0.0273 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1621 -0.2324 -0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1908 0.5855 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7939 0.3465 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8150 1.1550 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4070 0.8899 0.4074 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9232 -0.4620 0.0089 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5507 -1.2930 1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9358 -2.4422 1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5504 -3.0350 -0.1741 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9350 -3.4130 -0.2024 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7074 -2.1628 -0.4765 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0774 -2.1117 0.0809 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8494 -3.4032 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8594 -1.0396 -0.6296 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1424 -0.6344 -1.7587 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2457 0.1282 0.2130 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2856 -0.2975 1.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1552 0.8533 0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4845 0.2732 1.7070 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8082 2.2484 0.5605 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1718 2.9523 1.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0592 3.0776 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8822 2.4365 -0.6079 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4203 3.7644 -0.5453 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 1.5000 -0.5967 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5929 2.2347 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6196 3.0919 -1.6197 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6022 1.9688 0.1424 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4953 1.7030 -1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1715 1.4996 -1.2865 S 0 0 0 0 0 0 0 0 0 0 0 0 10.3255 -0.5771 -1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0463 -0.4382 0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3441 -1.8410 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5427 -0.5364 0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9843 2.0488 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5414 0.8610 1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8233 -1.0027 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1888 -0.4754 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8178 -0.8936 2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6994 -2.9845 2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8035 -2.4411 -1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0767 -4.0224 -0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1619 -3.7764 0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1315 -4.2429 -0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1247 -1.3101 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7053 -2.0044 -1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0151 -1.9329 1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4938 -4.1988 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9017 -3.1706 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9357 -3.7183 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8222 -1.4628 -1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3502 -1.2207 -2.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7864 0.8385 -0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8182 -0.9147 1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0896 -0.8086 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7639 0.5814 1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6024 2.2290 2.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 3.8116 1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0053 3.3521 2.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9511 2.6835 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9357 4.1301 0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2157 3.1396 -0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4263 2.3491 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7281 4.3042 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7131 1.0010 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7891 0.7051 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8168 2.5116 -1.3550 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 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 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 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 22 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 28 29 2 0 0 0 0 28 30 1 0 0 0 0 4 31 2 0 0 0 0 31 32 1 0 0 0 0 32 2 1 0 0 0 0 30 7 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 5 36 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 1 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 1 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 6 0 0 0 17 54 1 0 0 0 0 18 55 1 6 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 6 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 31 69 1 0 0 0 0 M END > NP0003750 > NP-MRD > [H]O[C@]1([H])[C@]([H])(C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C(=O)O[C@]([H])(C(\[H])=C(/[H])C2=C([H])SC(=N2)C([H])([H])[H])C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H])C([H])([H])[H] > InChI=1S/C25H37NO5S/c1-16-10-8-6-7-9-11-20(13-12-19-15-32-18(3)26-19)31-22(28)14-21(27)25(4,5)24(30)17(2)23(16)29/h7,9,12-13,15-17,20-21,23,27,29H,6,8,10-11,14H2,1-5H3/b9-7-,13-12+/t16-,17+,20-,21-,23-/m0/s1 > SZLNOQJINZWMEH-LDULZZTDSA-N > C25H37NO5S > 463.63 > 463.239244469 > 5 > 69 > 52.1086051542776 > 1 > 2 > 0 > 1 > (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-oxacyclohexadec-13-ene-2,6-dione > 4.48 > 4.6095867293333335 > -5.18 > 0 > 2 > 0 > 14.727566924291455 > 14.0869235909181 > 2.7356385153490574 > 96.72000000000001 > 127.47909999999997 > 2 > 1 > 3.08e-03 g/l > (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-oxacyclohexadec-13-ene-2,6-dione > 0 > NP0003750 > Epothilone C8 $$$$