71219187 -OEChem-05072418302D 79 81 0 1 0 0 0 0 0999 V2000 2.9013 -2.3812 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -4.1607 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.6801 3.9552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5461 -0.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4121 0.9553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0820 -0.5447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9480 0.9553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3794 -3.0393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8141 2.4552 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6801 0.9553 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8141 1.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6801 2.9552 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5461 2.4552 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9480 2.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5461 1.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6801 -0.0447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3500 2.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0820 2.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2160 2.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5461 0.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 1.4552 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4121 2.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8141 -0.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2160 0.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3840 2.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0911 3.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2160 -0.0447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4839 0.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9480 -0.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 -0.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4839 -0.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 -1.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4839 -2.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5704 -1.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -3.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8141 3.3052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2035 1.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6020 0.8726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2170 3.2652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0830 2.1452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3466 3.4302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5495 3.4302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6801 -0.6647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6835 1.9803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4805 1.9803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6145 3.4302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8175 3.4302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2361 -0.0817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0830 0.1453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8561 0.9922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 0.8353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7221 2.4183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9491 3.2652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1021 3.4922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4155 -1.0197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2126 -1.0197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8266 0.8476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4280 1.5379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5445 3.3130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7852 2.8745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2236 2.1152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6900 3.5816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9307 4.0200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4923 3.2607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2170 4.2652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2160 -0.6647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1739 1.4922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9470 0.6453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7939 0.4183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5461 -1.1648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7939 0.4922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9470 0.2653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1739 -0.5817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8869 -1.8548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4415 -1.0316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 -3.6486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -4.3301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 -4.8819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 35 1 0 0 0 0 2 36 1 0 0 0 0 12 3 1 6 0 0 0 3 66 1 0 0 0 0 16 4 1 1 0 0 0 4 71 1 0 0 0 0 5 15 2 0 0 0 0 6 27 1 0 0 0 0 6 29 1 0 0 0 0 7 29 2 0 0 0 0 8 33 1 0 0 0 0 8 35 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 37 1 6 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 6 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 1 0 0 0 13 41 1 0 0 0 0 14 18 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 16 23 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 24 1 0 0 0 0 21 28 1 6 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 29 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 27 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 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 30 1 6 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 33 1 0 0 0 0 32 75 1 0 0 0 0 33 34 2 0 0 0 0 34 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 M END > 71219187 > 1 > 833 > 8 > 2 > 3 > AAADcfB6OABgAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABgAAAHgQACAAADxyl1gKiiRIIFgisA6TyTACC8aBhCjgAiBUQIBgIFBagIQACUAAFoAAIoAeI7uTvgAAAAAAAAABAAAQAABAAAAAAAAAAAA== > (1R,2S,6S,8S,13R,14S,15R)-2,14-dihydroxy-1,8,9,9,15-pentamethyl-6-[(E)-1-methyl-2-(2-methylsulfanylthiazol-4-yl)vinyl]-5-oxabicyclo[11.3.1]heptadecane-4,16-dione > (1R,2S,6S,8S,13R,14S,15R)-2,14-dihydroxy-1,8,9,9,15-pentamethyl-6-[(E)-1-[2-(methylthio)-4-thiazolyl]prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadecane-4,16-dione > (1R,2S,6S,8S,13R,14S,15R)-2,14-dihydroxy-1,8,9,9,15-pentamethyl-6-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadecane-4,16-dione > (1R,2S,6S,8S,13R,14S,15R)-2,14-dihydroxy-1,8,9,9,15-pentamethyl-6-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5-oxabicyclo[11.3.1]heptadecane-4,16-dione > (1R,2S,6S,8S,13R,14S,15R)-1,8,9,9,15-pentamethyl-6-[(E)-1-(2-methylsulfanyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-2,14-bis(oxidanyl)-5-oxabicyclo[11.3.1]heptadecane-4,16-dione > (1R,2S,6S,8S,13R,14S,15R)-2,14-dihydroxy-1,8,9,9,15-pentamethyl-6-[(E)-1-methyl-2-[2-(methylthio)thiazol-4-yl]vinyl]-5-oxabicyclo[11.3.1]heptadecane-4,16-quinone > InChI=1S/C28H43NO5S2/c1-16(11-20-15-36-26(29-20)35-7)21-12-17(2)27(4,5)10-8-9-19-14-28(6,22(30)13-23(31)34-21)25(33)18(3)24(19)32/h11,15,17-19,21-22,24,30,32H,8-10,12-14H2,1-7H3/b16-11+/t17-,18+,19+,21-,22-,24+,28+/m0/s1 > KVLDXEXULUXJOZ-VEQXEGKRSA-N > 6.1 > 537.25826582 > C28H43NO5S2 > 537.8 > CC1CC(OC(=O)CC(C2(CC(CCCC1(C)C)C(C(C2=O)C)O)C)O)C(=CC3=CSC(=N3)SC)C > C[C@H]1C[C@H](OC(=O)C[C@@H]([C@]2(C[C@@H](CCCC1(C)C)[C@@H]([C@H](C2=O)C)O)C)O)/C(=C/C3=CSC(=N3)SC)/C > 150 > 537.25826582 > 0 > 36 > 7 > 0 > 1 > 0 > 0 > 1 > -1 > 1 5 255 > 1 34 8 1 35 8 10 20 6 13 22 5 21 28 6 27 30 6 12 3 6 33 34 8 16 4 5 8 33 8 8 35 8 9 37 6 $$$$