Mrv1909 12241914142D 63 65 0 0 0 0 999 V2000 -5.9517 -7.4109 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7707 -4.5368 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.1396 3.0372 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.4580 2.3423 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.3977 1.3843 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.2858 4.7520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2244 3.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2213 5.6529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7117 3.1273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0548 2.2165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9603 2.9524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3190 3.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2044 1.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6729 2.5959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2431 2.0887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5910 1.2114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5707 0.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2248 2.1909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 0.6924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0235 -1.3168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0970 -3.2329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8186 -8.5418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1306 -4.0975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5133 6.2046 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.5133 7.5325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0181 6.0434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3037 7.2810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0181 8.5185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6637 -0.8776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4568 -2.7936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5562 4.3417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5547 5.1667 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7696 5.4203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7719 4.0854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5183 3.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7327 6.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9948 6.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7327 7.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0181 7.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3037 6.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5307 0.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3374 0.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7240 0.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7037 -0.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3578 1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4704 -0.7046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2511 -6.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6981 -6.6257 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0579 -6.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6110 -5.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 -1.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8913 -6.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4176 -5.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3965 -1.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6377 -5.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9708 -5.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6501 -2.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7583 -7.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8309 -5.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7104 -3.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5171 -3.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0119 -8.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5774 -4.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48 1 1 0 0 0 0 1 58 1 0 0 0 0 2 61 1 0 0 0 0 2 63 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 2 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 2 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 2 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 31 7 1 6 0 0 0 32 8 1 6 0 0 0 9 35 1 0 0 0 0 16 42 1 0 0 0 0 19 43 2 0 0 0 0 46 20 1 1 0 0 0 21 57 2 0 0 0 0 22 62 2 0 0 0 0 23 63 2 0 0 0 0 33 24 1 1 0 0 0 24 36 1 0 0 0 0 24 37 2 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 26 36 2 0 0 0 0 26 40 1 0 0 0 0 27 39 1 0 0 0 0 27 40 2 0 0 0 0 28 39 1 0 0 0 0 29 46 1 0 0 0 0 29 51 1 0 0 0 0 30 57 1 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 1 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 41 45 1 0 0 0 0 43 46 1 0 0 0 0 48 47 1 1 0 0 0 47 49 1 0 0 0 0 48 52 1 0 0 0 0 49 50 1 0 0 0 0 50 53 1 0 0 0 0 51 54 1 0 0 0 0 52 55 1 0 0 0 0 53 56 1 0 0 0 0 54 57 1 0 0 0 0 55 59 2 0 0 0 0 58 62 1 0 0 0 0 59 63 1 0 0 0 0 60 61 1 0 0 0 0 M CHG 1 24 1 M END > DB03698 > drugbank > CCCCC[C@@H](C\C=C\C(=O)SCCNC(=O)CCN[C@H](O)C(=O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)[N+]1=CNC2=C(N)N=CN=C12)SCC=O > InChI=1S/C33H54N7O18P3S2/c1-4-5-6-8-21(62-16-14-41)9-7-10-24(43)63-15-13-35-23(42)11-12-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h7,10,14,19-22,26-27,31-32,36,44,46H,4-6,8-9,11-13,15-18H2,1-3H3,(H7,34,35,37,38,42,47,48,49,50,51,52,53)/p+1/b10-7+/t21-,22+,26+,27+,31+,32+/m0/s1 > IJSMUHMCIYOVMM-UAQBTBCQSA-O > C33H55N7O18P3S2 > 994.877 > 994.225783907 > 18 > 118 > -3.3747739024040415 > 92.33051545723335 > 0 > 10 > 1 > 0 > 6-amino-9-[(2R,3R,4S,5R)-3-hydroxy-5-({[hydroxy({hydroxy[(4R)-4-hydroxy-2,2-dimethyl-3-oxo-4-({2-[(2-{[(2E,5S)-5-[(2-oxoethyl)sulfanyl]dec-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}amino)butoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)-4-(phosphonooxy)oxolan-2-yl]-7H-9lambda5-purin-9-ylium > -7.26602972870518 > 1 > -3 > 3 > -4 > 1.8789913059729828 > 0.7072486605084017 > 7.092097970062563 > 382.5499999999999 > 228.41380000000004 > 31 > 0 > [(2R,3S,5R)-5-(5-fluoro-2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid > 0 > DB03698 > EXPT02142 > experimental > 5-Mercaptoethanol-2-decenoyl-coenzyme A $$$$