Mrv0541 02231216462D 60 62 0 0 1 0 999 V2000 -21.7456 6.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.0501 5.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.3181 6.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.6226 5.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.8905 6.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.1951 5.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4630 6.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7675 5.6656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -16.8041 4.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.0355 6.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3400 5.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3766 4.7780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.6079 5.9826 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -13.9125 5.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1804 5.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4849 5.4754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.7529 5.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7163 6.6800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0574 5.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3253 5.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6299 5.3486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8978 5.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8612 6.5532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2023 5.2852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2389 4.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4703 5.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0899 4.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8506 6.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7382 6.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0427 5.6022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3106 5.9826 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 -4.9303 5.2505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6910 6.7146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5786 6.3630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8831 5.9192 0.0000 P 0 0 1 0 0 0 0 0 0 0 0 0 -4.3269 5.2237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4393 6.6146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1876 5.4754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4556 5.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 5.4120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9923 5.7138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4680 5.0768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9118 4.3813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6100 3.6135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7104 4.5885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3473 4.0642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1199 4.3537 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.8304 5.1262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4094 3.5812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8924 4.6432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3555 5.1265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8798 4.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6476 4.7913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5979 5.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7993 5.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5794 6.6172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1581 7.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9567 6.9980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1765 6.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9751 5.9957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 1 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 6 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 31 30 1 6 0 0 0 31 32 1 1 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 35 34 1 1 0 0 0 35 36 1 6 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 40 39 1 6 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 6 0 0 0 43 45 1 0 0 0 0 40 45 1 0 0 0 0 45 46 1 1 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 50 2 0 0 0 0 42 51 1 1 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 51 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 2 0 0 0 0 54 59 1 0 0 0 0 59 60 1 0 0 0 0 M END > DB03192 > drugbank > CCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N > InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20-,24+,25-,26+,30+/m0/s1 > InChIKey=HIVSMYZAMUNFKZ-XFYLRIHESA-N > 18 > 88.99243665813773 > 0 > 10 > 937.245888185 > 0 > C31H54N7O18P3S > 0 > {[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3S)-3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxydecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 0.31 > -4.393505434966355 > -2.46 > 937.783 > 1 > 3 > -4 > 1.833404517617852 > 0.8252479627216065 > 4.946047024039826 > 383.8599999999999 > 210.5574 > 28 > 0 > 3.25e+00 g/l > [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3S)-3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxydecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid > 0 > DB03192 > experimental > 3r-Hydroxydecanoyl-Coa $$$$