23724714 -OEChem-04192415532D 132135 0 1 0 0 0 0 0999 V2000 21.4481 1.0977 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3548 1.4993 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.4752 0.2596 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 10.1980 0.4376 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 31.8398 1.4360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 -1.5049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 0.7574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 -1.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 -0.3268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0252 2.2413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 2.1698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2852 0.8459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0968 0.8289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0615 -0.5505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1109 0.0293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 1.0696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4638 -0.3053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8494 -1.1957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6063 1.3505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7897 -0.4752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4538 1.3801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8996 1.7363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.7628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -4.3722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.5675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4695 -0.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9152 0.3333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2524 1.4017 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.1193 1.9002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.4587 0.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3396 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4530 0.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8613 1.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2256 2.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5296 1.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6167 1.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1398 3.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8067 1.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 -0.1942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4026 -1.0022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9422 -0.5049 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 -1.8123 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.8939 1.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2461 4.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 0.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0838 0.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4381 4.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -3.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1710 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5443 5.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8337 0.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3610 0.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7466 -0.2009 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.9209 0.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2421 1.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4254 -0.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5566 0.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6381 0.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7252 0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2795 0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1923 0.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0024 0.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7699 1.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.5999 2.2387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.8419 0.3594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4576 -0.1968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.6872 2.3234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.8944 2.2414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.3230 -0.2893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.0423 0.1243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.0766 3.4963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.6070 2.8523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.1820 0.7102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.9748 0.7921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.9643 2.1453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.1715 2.0634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.6408 2.9344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.4591 0.5321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.2519 0.6141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 0.2434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 -0.4493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 -0.7873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -2.2514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.2414 1.9672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.4486 1.8853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.8129 4.5452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 0.5949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 0.5129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7362 0.3541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5291 0.4360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.8424 5.0551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.1653 4.3264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 -0.4630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -3.5675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5186 1.7892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7257 1.7072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.1608 5.8116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.6102 6.4940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.9278 5.9434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2444 -0.5645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2685 1.1291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4757 1.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8346 2.8313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0228 1.9792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8080 0.8671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4952 1.6862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6761 1.3734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8595 -0.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1723 -1.2714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9914 -0.9586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8084 -1.1164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.8775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.8775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2905 -0.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0833 0.0799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4154 -1.4488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5332 -0.6396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6271 1.0769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8342 0.9950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0728 1.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2800 1.3511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2428 1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8447 -0.3582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6376 -0.2763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9789 -0.2835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 57 1 0 0 0 0 1 64 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 13 2 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 3 16 2 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 4 19 1 0 0 0 0 4 20 2 0 0 0 0 5 35 2 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 41 7 1 6 0 0 0 42 8 1 6 0 0 0 8 99 1 0 0 0 0 9 47 1 0 0 0 0 10109 1 0 0 0 0 11110 1 0 0 0 0 14118 1 0 0 0 0 15 59 1 0 0 0 0 17 57 2 0 0 0 0 18 58 1 0 0 0 0 18123 1 0 0 0 0 19129 1 0 0 0 0 21 63 2 0 0 0 0 22 68 2 0 0 0 0 44 23 1 1 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 51 2 0 0 0 0 24 53 1 0 0 0 0 25 50 2 0 0 0 0 25 60 1 0 0 0 0 26 55 1 0 0 0 0 26 60 2 0 0 0 0 27 55 1 0 0 0 0 27119 1 0 0 0 0 27120 1 0 0 0 0 28 63 1 0 0 0 0 28 66 1 0 0 0 0 28124 1 0 0 0 0 29 65 1 0 0 0 0 29 68 1 0 0 0 0 29132 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 6 0 0 0 30 69 1 0 0 0 0 31 35 1 0 0 0 0 31 36 1 6 0 0 0 31 70 1 0 0 0 0 32 34 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 37 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 35 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 36 39 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 37 38 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 38 40 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 39 46 2 0 0 0 0 39 83 1 0 0 0 0 40 45 1 0 0 0 0 40 84 1 0 0 0 0 40 85 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 86 1 0 0 0 0 42 44 1 0 0 0 0 42 87 1 0 0 0 0 43 47 1 1 0 0 0 43 88 1 0 0 0 0 44 89 1 0 0 0 0 45 48 1 0 0 0 0 45 90 1 0 0 0 0 45 91 1 0 0 0 0 46 49 1 0 0 0 0 46 92 1 0 0 0 0 47 93 1 0 0 0 0 47 94 1 0 0 0 0 48 52 1 0 0 0 0 48 95 1 0 0 0 0 48 96 1 0 0 0 0 49 54 1 0 0 0 0 49 97 1 0 0 0 0 49 98 1 0 0 0 0 50 53 1 0 0 0 0 51100 1 0 0 0 0 52 57 1 0 0 0 0 52101 1 0 0 0 0 52102 1 0 0 0 0 53 55 2 0 0 0 0 54103 1 0 0 0 0 54104 1 0 0 0 0 54105 1 0 0 0 0 56 58 1 0 0 0 0 56 59 1 0 0 0 0 56 61 1 0 0 0 0 56 62 1 0 0 0 0 58 63 1 0 0 0 0 58106 1 0 0 0 0 59107 1 0 0 0 0 59108 1 0 0 0 0 60111 1 0 0 0 0 61112 1 0 0 0 0 61113 1 0 0 0 0 61114 1 0 0 0 0 62115 1 0 0 0 0 62116 1 0 0 0 0 62117 1 0 0 0 0 64 65 1 0 0 0 0 64121 1 0 0 0 0 64122 1 0 0 0 0 65127 1 0 0 0 0 65128 1 0 0 0 0 66 67 1 0 0 0 0 66125 1 0 0 0 0 66126 1 0 0 0 0 67 68 1 0 0 0 0 67130 1 0 0 0 0 67131 1 0 0 0 0 M END > 23724714 > 1 > 1850 > 23 > 9 > 31 > AAADcfB/vgNAAAAAAAAAAAAAAAAAAeJEAAAsAAAAAAAAAFgB+AAAHgQQCCAADxzl1waH8L/MFxioQadzdIKAgC0xELAJWKFoVBiDWBpgyUAeRAgPlgL7ACP6uMKPgAAAAAAAAAAAAAAAAAAAAAAACAAAAA== > S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] 8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanethioate > 8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanethioic acid S-[2-[[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl] ester > S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanethioate > S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 8-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanethioate > S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 8-[(1S,2S)-3-oxidanylidene-2-[(Z)-pent-2-enyl]cyclopentyl]octanethioate > 8-[(1S,2S)-3-keto-2-[(Z)-pent-2-enyl]cyclopentyl]octanethioic acid S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-adenin-9-yl-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] ester > InChI=1S/C39H64N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,23-26,28,32-34,38,50-51H,4,6-8,10-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b9-5-/t25-,26-,28+,32+,33+,34?,38+/m0/s1 > JZIQDJLBFKTBAK-NGMBVTCHSA-N > -0.8 > 1043.32414038 > C39H64N7O18P3S > 1043.9 > CCC=CCC1C(CCC1=O)CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O > CC/C=C\C[C@H]1[C@H](CCC1=O)CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O > 406 > 1043.32414038 > 0 > 68 > 6 > 1 > 1 > 0 > 0 > 1 > -1 > 1 5 255 > 58 18 3 44 23 5 23 50 8 23 51 8 24 51 8 24 53 8 25 50 8 25 60 8 26 55 8 26 60 8 30 33 6 31 36 6 43 47 5 50 53 8 53 55 8 41 7 6 42 8 6 $$$$