23724721 -OEChem-05052403482D 125128 0 1 0 0 0 0 0999 V2000 21.4481 1.1867 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3548 1.5884 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.4752 0.3486 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 10.1980 0.5267 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 30.1170 1.3469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 -1.4159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 0.8464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 -0.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 -0.2378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1866 -0.0382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0252 2.3304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 2.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2852 0.9350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0968 0.9180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0615 -0.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1109 0.1183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 1.1586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4638 -0.2163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8494 -1.1066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6063 1.4395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7897 -0.3862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4538 1.4692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8996 1.8253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.6738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -4.2832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.9785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.4785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4695 0.0662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9152 0.4223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5296 1.3126 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.3965 1.8111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.7358 0.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6167 1.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7301 0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1384 1.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5027 2.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8067 1.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 -0.1052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4026 -0.9132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.8939 1.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9422 -0.4159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 -1.7232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.4170 3.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 0.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0838 0.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5232 4.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -3.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7152 4.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1710 1.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8215 5.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8337 0.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3610 0.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7466 -0.1119 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.9209 0.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2421 1.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4254 -0.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5566 0.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6381 0.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2795 0.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7252 1.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1923 0.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0024 0.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0471 0.9233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.9757 2.0323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.1191 0.2704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.7347 -0.2859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.9643 2.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.1715 2.1524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.6002 -0.3784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.3195 0.0353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.3538 3.4073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.8841 2.7633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.4591 0.6212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.2519 0.7031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 0.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1201 -1.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 -0.6983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -2.1624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.2414 2.0563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.4486 1.9743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.9179 2.8453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 0.6839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 0.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.0900 4.4562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 -0.3740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -3.4785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1195 4.9661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.4425 4.2374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5186 1.8782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7257 1.7963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29.4380 5.7226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.8873 6.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.2050 5.8544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2444 -0.4755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2685 1.2181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4757 1.1362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8346 2.9203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0228 2.0682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.6685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8080 0.9561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4952 1.7752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6761 1.4624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8595 -0.3633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1723 -1.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9914 -0.8696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8084 -1.0274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.7885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.7885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2905 0.0870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0833 0.1689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4154 -1.3598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5332 -0.5506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6271 1.1659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8342 1.0840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0728 1.5221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2800 1.4401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2428 1.9417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8447 -0.2692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6376 -0.1872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9789 -0.1944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 56 1 0 0 0 0 1 63 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 14 2 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 3 17 2 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 4 20 1 0 0 0 0 4 21 2 0 0 0 0 5 36 2 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 39 7 1 6 0 0 0 40 8 1 6 0 0 0 8 90 1 0 0 0 0 9 45 1 0 0 0 0 10 46 2 0 0 0 0 11102 1 0 0 0 0 12103 1 0 0 0 0 15111 1 0 0 0 0 16 58 1 0 0 0 0 18 56 2 0 0 0 0 19 57 1 0 0 0 0 19116 1 0 0 0 0 20122 1 0 0 0 0 22 62 2 0 0 0 0 23 67 2 0 0 0 0 43 24 1 1 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 49 2 0 0 0 0 25 52 1 0 0 0 0 26 48 2 0 0 0 0 26 59 1 0 0 0 0 27 55 1 0 0 0 0 27 59 2 0 0 0 0 28 55 1 0 0 0 0 28112 1 0 0 0 0 28113 1 0 0 0 0 29 62 1 0 0 0 0 29 64 1 0 0 0 0 29117 1 0 0 0 0 30 65 1 0 0 0 0 30 67 1 0 0 0 0 30125 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 6 0 0 0 31 68 1 0 0 0 0 32 36 1 0 0 0 0 32 37 1 6 0 0 0 32 69 1 0 0 0 0 33 35 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 38 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 35 36 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 37 44 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 38 41 1 0 0 0 0 38 78 1 0 0 0 0 38 79 1 0 0 0 0 39 40 1 0 0 0 0 39 42 1 0 0 0 0 39 80 1 0 0 0 0 40 43 1 0 0 0 0 40 81 1 0 0 0 0 41 46 1 0 0 0 0 41 84 1 0 0 0 0 41 85 1 0 0 0 0 42 45 1 1 0 0 0 42 82 1 0 0 0 0 43 83 1 0 0 0 0 44 47 2 0 0 0 0 44 86 1 0 0 0 0 45 87 1 0 0 0 0 45 88 1 0 0 0 0 46 51 1 0 0 0 0 47 50 1 0 0 0 0 47 89 1 0 0 0 0 48 52 1 0 0 0 0 49 91 1 0 0 0 0 50 53 1 0 0 0 0 50 92 1 0 0 0 0 50 93 1 0 0 0 0 51 56 1 0 0 0 0 51 94 1 0 0 0 0 51 95 1 0 0 0 0 52 55 2 0 0 0 0 53 96 1 0 0 0 0 53 97 1 0 0 0 0 53 98 1 0 0 0 0 54 57 1 0 0 0 0 54 58 1 0 0 0 0 54 60 1 0 0 0 0 54 61 1 0 0 0 0 57 62 1 0 0 0 0 57 99 1 0 0 0 0 58100 1 0 0 0 0 58101 1 0 0 0 0 59104 1 0 0 0 0 60105 1 0 0 0 0 60106 1 0 0 0 0 60107 1 0 0 0 0 61108 1 0 0 0 0 61109 1 0 0 0 0 61110 1 0 0 0 0 63 65 1 0 0 0 0 63114 1 0 0 0 0 63115 1 0 0 0 0 64 66 1 0 0 0 0 64118 1 0 0 0 0 64119 1 0 0 0 0 65120 1 0 0 0 0 65121 1 0 0 0 0 66 67 1 0 0 0 0 66123 1 0 0 0 0 66124 1 0 0 0 0 M END > 23724721 > 1 > 1900 > 24 > 9 > 29 > AAADcfB/vgNAAAAAAAAAAAAAAAAAAeJEAAAsAAAAAAAAAFgB+AAAHgQQCCAADxzl1waH8L/MFxioQadzdIKAgC0xELAJWKFoVBiDWBpoyUAeRAgPlgL7ACP6uMKPgAAAAAAAAAAAAAAAAAAAAAAACAAAAA== > 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] 3-oxo-6-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]hexanethioate > 3-oxo-6-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]hexanethioic 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] 3-oxo-6-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]hexanethioate > 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] 3-oxo-6-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]hexanethioate > 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] 3-oxidanylidene-6-[(1S,2S)-3-oxidanylidene-2-[(Z)-pent-2-enyl]cyclopentyl]hexanethioate > 3-keto-6-[(1S,2S)-3-keto-2-[(Z)-pent-2-enyl]cyclopentyl]hexanethioic 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/C37H58N7O19P3S/c1-4-5-6-10-24-22(11-12-25(24)46)8-7-9-23(45)17-28(48)67-16-15-39-27(47)13-14-40-35(51)32(50)37(2,3)19-60-66(57,58)63-65(55,56)59-18-26-31(62-64(52,53)54)30(49)36(61-26)44-21-43-29-33(38)41-20-42-34(29)44/h5-6,20-22,24,26,30-32,36,49-50H,4,7-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/b6-5-/t22-,24-,26+,30+,31+,32?,36+/m0/s1 > ADGIRVMSHGGGHU-VITLBFIYSA-N > -3.1 > 1029.27210481 > C37H58N7O19P3S > 1029.9 > CCC=CCC1C(CCC1=O)CCCC(=O)CC(=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)CCCC(=O)CC(=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 > 423 > 1029.27210481 > 0 > 67 > 6 > 1 > 1 > 0 > 0 > 1 > -1 > 1 5 255 > 57 19 3 43 24 5 24 48 8 24 49 8 25 49 8 25 52 8 26 48 8 26 59 8 27 55 8 27 59 8 31 34 6 32 37 6 42 45 5 48 52 8 52 55 8 39 7 6 40 8 6 $$$$