23724722 -OEChem-04242413532D 120123 0 1 0 0 0 0 0999 V2000 21.4481 1.2758 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3548 1.6774 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.4752 0.4376 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 10.1980 0.6157 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.9405 -1.3268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3941 1.2579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 0.9354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 -0.8224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6651 -0.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4638 -0.1272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0252 2.4194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 2.3478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2852 1.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0968 1.0070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1109 0.2074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0615 -0.3724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 1.2476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8494 -1.0176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6063 1.5285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7897 -0.2972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4538 1.5582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8996 1.9143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -2.5847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -4.1942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.3894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.8894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.3894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4695 0.1552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9152 0.5113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8067 1.2236 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.6736 1.7221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.0129 0.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8939 1.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0073 0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4156 1.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7798 2.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0838 1.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 -0.0162 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4026 -0.8242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9422 -0.3268 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9889 -1.6342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.6941 3.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1710 1.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 0.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8003 4.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3610 0.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -3.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9923 4.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8337 0.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0986 5.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6381 0.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7466 -0.0229 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.9209 0.7938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2421 1.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4254 -0.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7252 1.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5566 0.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2795 0.7416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1923 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0024 0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3242 0.8342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.2528 1.9433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.3962 0.1813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.0118 -0.3749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.2414 2.1453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.4486 2.0634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.8773 -0.4674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.5966 -0.0538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.6309 3.3183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.1613 2.6743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7362 0.5321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 24.5291 0.6141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 0.4215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 -0.2713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 -0.6093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 -2.0734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1950 2.7563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.5186 1.9672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.7257 1.8853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 0.7730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 0.6910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.3672 4.3671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 -0.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -3.3894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.3967 4.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.7196 4.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.7151 5.6336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.1645 6.3159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.4821 5.7653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2444 -0.3864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2905 0.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.0833 0.2579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2685 1.3072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4757 1.2252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8346 3.0094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0228 2.1572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8080 1.0451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4952 1.8642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6761 1.5514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8595 -0.2742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1723 -1.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9914 -0.7806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0728 1.6111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2800 1.5292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8084 -0.9384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -5.6994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.6994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4154 -1.2707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5332 -0.4615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9789 -0.1054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6271 1.2550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8342 1.1730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8447 -0.1801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6376 -0.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2428 2.0308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 46 1 0 0 0 0 1 54 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 16 1 0 0 0 0 3 17 2 0 0 0 0 4 13 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 40 1 0 0 0 0 5 41 1 0 0 0 0 6 35 2 0 0 0 0 38 7 1 6 0 0 0 39 8 1 6 0 0 0 8 87 1 0 0 0 0 9 44 1 0 0 0 0 10 46 2 0 0 0 0 11 99 1 0 0 0 0 12100 1 0 0 0 0 15 56 1 0 0 0 0 16110 1 0 0 0 0 18 55 1 0 0 0 0 18113 1 0 0 0 0 19120 1 0 0 0 0 21 61 2 0 0 0 0 22 64 2 0 0 0 0 41 23 1 1 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 48 2 0 0 0 0 24 50 1 0 0 0 0 25 47 2 0 0 0 0 25 57 1 0 0 0 0 26 53 1 0 0 0 0 26 57 2 0 0 0 0 27 53 1 0 0 0 0 27111 1 0 0 0 0 27112 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 28114 1 0 0 0 0 29 60 1 0 0 0 0 29 64 1 0 0 0 0 29115 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 65 1 0 0 0 0 31 35 1 0 0 0 0 31 36 1 6 0 0 0 31 66 1 0 0 0 0 32 34 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 37 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 35 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 36 42 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 37 43 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 77 1 0 0 0 0 39 41 1 0 0 0 0 39 78 1 0 0 0 0 40 44 1 1 0 0 0 40 79 1 0 0 0 0 41 80 1 0 0 0 0 42 45 2 0 0 0 0 42 81 1 0 0 0 0 43 46 1 0 0 0 0 43 82 1 0 0 0 0 43 83 1 0 0 0 0 44 84 1 0 0 0 0 44 85 1 0 0 0 0 45 49 1 0 0 0 0 45 86 1 0 0 0 0 47 50 1 0 0 0 0 48 88 1 0 0 0 0 49 52 1 0 0 0 0 49 89 1 0 0 0 0 49 90 1 0 0 0 0 50 53 2 0 0 0 0 51 55 1 0 0 0 0 51 56 1 0 0 0 0 51 58 1 0 0 0 0 51 59 1 0 0 0 0 52 91 1 0 0 0 0 52 92 1 0 0 0 0 52 93 1 0 0 0 0 54 60 1 0 0 0 0 54 95 1 0 0 0 0 54 96 1 0 0 0 0 55 61 1 0 0 0 0 55 94 1 0 0 0 0 56 97 1 0 0 0 0 56 98 1 0 0 0 0 57101 1 0 0 0 0 58102 1 0 0 0 0 58103 1 0 0 0 0 58104 1 0 0 0 0 59105 1 0 0 0 0 59106 1 0 0 0 0 59107 1 0 0 0 0 60108 1 0 0 0 0 60109 1 0 0 0 0 62 63 1 0 0 0 0 62116 1 0 0 0 0 62117 1 0 0 0 0 63 64 1 0 0 0 0 63118 1 0 0 0 0 63119 1 0 0 0 0 M END > 23724722 > 1 > 1780 > 23 > 9 > 27 > 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] 4-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanethioate > 4-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanethioic 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] 4-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanethioate > 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] 4-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanethioate > 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] 4-[(1S,2S)-3-oxidanylidene-2-[(Z)-pent-2-enyl]cyclopentyl]butanethioate > 4-[(1S,2S)-3-keto-2-[(Z)-pent-2-enyl]cyclopentyl]butanethioic 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/C35H56N7O18P3S/c1-4-5-6-9-22-21(11-12-23(22)43)8-7-10-26(45)64-16-15-37-25(44)13-14-38-33(48)30(47)35(2,3)18-57-63(54,55)60-62(52,53)56-17-24-29(59-61(49,50)51)28(46)34(58-24)42-20-41-27-31(36)39-19-40-32(27)42/h5-6,19-22,24,28-30,34,46-47H,4,7-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/b6-5-/t21-,22-,24+,28+,29+,30?,34+/m0/s1 > YYUZYSVPFVOYLB-QXQVKYSUSA-N > -2.9 > 987.26154013 > C35H56N7O18P3S > 987.8 > CCC=CCC1C(CCC1=O)CCCC(=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)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 > 987.26154013 > 0 > 64 > 6 > 1 > 1 > 0 > 0 > 1 > -1 > 1 5 255 > 55 18 3 41 23 5 23 47 8 23 48 8 24 48 8 24 50 8 25 47 8 25 57 8 26 53 8 26 57 8 30 33 6 31 36 6 40 44 5 47 50 8 50 53 8 38 7 6 39 8 6 $$$$