Mrv1652306242117493D 72 73 0 0 0 0 999 V2000 4.1654 -1.2316 -0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4752 -0.1063 -0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1724 0.7675 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6015 0.7024 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3659 -0.4036 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6040 -0.0126 0.8131 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6939 1.2775 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9300 2.1145 0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4322 1.7521 0.4544 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9732 -0.0279 -0.4610 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3269 -1.2744 0.1035 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5727 -2.0315 -0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1480 -3.0717 -0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2592 -3.5464 0.8613 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6994 -3.7259 1.2037 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6307 -2.7860 0.5310 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6859 -1.3925 1.1245 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7055 -1.4036 2.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9208 -0.7740 0.5436 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9941 -1.1867 -0.7908 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0372 0.6944 0.5942 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4833 1.2219 1.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8778 1.4624 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9136 1.5445 0.8249 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 2.1331 -1.2271 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5019 1.3613 -2.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4512 3.5038 -1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 2.3821 -1.6870 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0066 3.7131 -1.4223 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3785 1.4531 -1.1494 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6843 1.1385 -2.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7216 1.6912 -3.2883 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6276 0.1947 -1.7998 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1473 -2.1607 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1807 -0.9399 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -1.4428 -1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5728 1.5784 0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0377 -1.4303 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4611 1.8884 1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5170 1.7768 -0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6542 3.1832 0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6737 0.8131 0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1356 -1.9422 0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6219 -1.0187 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5980 -1.7508 -1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6932 -3.6120 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3008 -2.9165 1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2368 -4.5514 0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9912 -4.7549 0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8844 -3.8160 2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3650 -2.7204 -0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6598 -3.2322 0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7793 -0.8629 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8287 -1.9157 3.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6109 -0.3326 2.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6067 -1.8934 3.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8221 -1.2015 1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5984 -1.9499 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8959 0.9626 -0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8723 0.4238 2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2892 1.9818 1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6292 1.7772 2.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8796 0.5194 -2.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5455 1.1451 -2.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5123 2.0594 -3.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2277 3.8715 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5358 3.4799 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9804 4.2446 -1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3304 2.3164 -2.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8303 3.8632 -0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8588 0.4799 -0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0718 1.9467 -0.2647 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 6 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 9 4 1 0 0 0 0 33 10 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 3 37 1 0 0 0 0 5 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 10 42 1 1 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 1 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 1 0 0 0 20 58 1 0 0 0 0 21 59 1 6 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 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 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 6 0 0 0 29 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 M END > NP0003759 > 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(=C(/[H])C2=C([H])OC(=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@]1([H])C([H])([H])[H])C([H])([H])[H] > InChI=1S/C26H39NO6/c1-16-11-9-7-8-10-12-21(17(2)13-20-15-32-19(4)27-20)33-23(29)14-22(28)26(5,6)25(31)18(3)24(16)30/h8,10,13,15-16,18,21-22,24,28,30H,7,9,11-12,14H2,1-6H3/b10-8-,17-13+/t16-,18+,21-,22-,24-/m0/s1 > RINOSSPYIGLHTK-QJKGZULSSA-N > C26H39NO6 > 461.599 > 461.27773798 > 5 > 72 > 51.66474338839214 > 1 > 2 > 0 > 0 > (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(1E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione > 3.79 > 4.136046605333334 > -4.21 > 0 > 2 > 0 > 14.72756685085702 > 14.0869234611177 > 0.5848256325874742 > 109.86 > 127.26209999999998 > 2 > 1 > 2.84e-02 g/l > (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(1E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione > 0 > NP0003759 > Epothilone H1 $$$$