12000133 -OEChem-10051721023D 70 72 0 1 0 0 0 0 0999 V2000 3.6189 2.0074 1.6700 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4412 -0.8079 1.3060 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5194 -3.0140 1.6413 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4088 -3.5746 -0.7748 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9839 -1.5463 -0.4148 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 -0.4532 -1.9566 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6726 -3.1692 0.3078 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1656 3.8349 -0.3332 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7712 -2.8948 -0.9076 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0741 -1.2151 -2.5851 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4508 -1.9356 0.7085 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3884 -2.2332 -0.3311 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8803 -0.7098 1.4149 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1155 -1.9087 0.4358 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3214 0.6008 0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2464 -2.1390 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9636 -0.5394 -1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 -1.4472 -1.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3352 3.3400 0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2601 3.5439 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7767 3.2435 -0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9759 2.4497 0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5520 3.5050 -0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 4.2996 -1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4564 2.7542 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3861 3.9630 -1.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2232 1.7054 1.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2737 -1.8595 -1.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2879 0.3363 1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9518 -3.4768 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1386 -0.6435 1.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1807 -2.0158 1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4488 -1.7972 0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5231 -1.5775 -1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1316 -0.7213 2.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8002 -2.7523 1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4135 0.6748 0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9856 0.6428 -0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1801 -2.7745 2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2929 -3.7469 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8135 0.1035 -1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2993 4.2645 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3900 3.1301 0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3507 4.4986 0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7638 3.6701 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2751 3.1598 0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6868 2.2665 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8816 1.5059 0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4691 2.3103 1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6176 2.5997 -1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0109 4.3163 -1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 4.3955 -2.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1427 5.2759 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9616 2.8938 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5308 3.7131 1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 3.0260 -2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8060 4.7530 -2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2423 2.0755 1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7574 1.6031 2.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1199 4.7033 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7073 0.4435 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2785 -0.0759 0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3835 -4.3011 0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7323 -0.7412 2.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1606 -0.2586 1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7062 -0.4401 -3.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0238 -1.5308 -2.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1770 -2.4464 1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8010 -2.6978 1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6029 -1.9578 0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 11 1 0 0 0 0 3 39 1 0 0 0 0 4 12 1 0 0 0 0 4 40 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 17 2 0 0 0 0 6 18 1 0 0 0 0 7 16 2 0 0 0 0 7 30 1 0 0 0 0 8 23 1 0 0 0 0 8 26 1 0 0 0 0 8 60 1 0 0 0 0 9 28 1 0 0 0 0 9 30 2 0 0 0 0 10 28 1 0 0 0 0 10 66 1 0 0 0 0 10 67 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 17 41 1 0 0 0 0 18 28 2 0 0 0 0 19 23 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 29 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 29 31 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 M END > DB07413 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CJIJFWHOTNCRDA-WGQQHEPDSA-N/SDF?record_type=3d > [H][C@]1(CSCCNCCCCCCCCCC)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O > InChI=1S/C22H38N6O3S/c1-2-3-4-5-6-7-8-9-10-24-11-12-32-13-16-18(29)19(30)22(31-16)28-15-27-17-20(23)25-14-26-21(17)28/h14-16,18-19,22,24,29-30H,2-13H2,1H3,(H2,23,25,26)/t16-,18-,19-,22-/m1/s1 > CJIJFWHOTNCRDA-WGQQHEPDSA-N > C22H38N6O3S > 466.641 > 466.272609802 > 8 > 70 > 1.0075446004635036 > 54.59946443645606 > 1 > 4 > 0 > 1 > (2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-({[2-(decylamino)ethyl]sulfanyl}methyl)oxolane-3,4-diol > 2.44 > 2.7587294396666664 > -4.08 > 1 > 1 > 3 > 1 > 14.013036408697008 > 12.473910734505438 > 10.164480376016872 > 131.34 > 128.4364 > 15 > 1 > 3.85e-02 g/l > biotin > 0 $$$$