5289484 -OEChem-01152014083D 73 78 0 1 0 0 0 0 0999 V2000 -1.9191 4.1219 -0.3587 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7694 3.0632 -0.6057 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9451 6.3400 1.3607 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8311 -0.2915 1.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2709 -2.9873 -2.3690 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8245 -4.9768 1.7218 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5071 2.2226 -0.2191 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3738 0.8562 0.3182 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5108 -0.0035 -0.2612 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5732 2.1650 0.5801 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4527 0.2711 -1.6644 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7297 -0.8195 -1.5992 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8807 2.1741 0.6014 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8770 2.6830 -0.4278 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9450 3.2565 0.5446 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1188 4.5226 0.3392 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7145 5.1840 1.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0888 1.1364 -0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4299 -1.0477 -0.6731 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0849 -2.3473 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4242 2.8079 0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3777 1.1180 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5838 -2.3167 1.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8536 -0.5921 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1027 -2.1711 1.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6249 -1.0947 0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7982 -0.2830 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2105 0.0915 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4094 0.3795 -1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9380 -0.6315 0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4090 -1.5732 0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4470 -0.6752 -2.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7116 0.8381 -1.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4758 0.3322 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3290 -2.6825 1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0619 -1.6753 -0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6350 -2.8869 -1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9020 -3.8941 0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5550 -3.9963 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3143 -1.8151 -3.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1430 -4.8025 2.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4247 2.1758 1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1588 2.4029 -1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5937 3.2762 1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6259 5.2517 -0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1905 0.7940 -0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5965 5.4846 2.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0957 4.5193 2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3212 -1.2337 -1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4102 3.7943 -0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0080 -2.5484 0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5624 -3.1909 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2146 3.6925 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1145 -1.4849 2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2918 -3.2371 2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5641 -3.1216 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4099 -1.9630 2.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8118 0.6650 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7030 6.7427 2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8251 0.7856 -2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5509 -1.0243 1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0949 -1.4228 -2.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1287 1.5887 -1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4918 0.6848 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8167 -2.5520 2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0702 -0.8132 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -4.9406 -0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8671 -1.0051 -2.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3117 -1.5060 -3.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8670 -2.0736 -4.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1760 -5.7635 3.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6516 -4.0733 3.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0861 -4.5583 2.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 50 1 0 0 0 0 3 17 1 0 0 0 0 3 59 1 0 0 0 0 4 27 2 0 0 0 0 5 37 1 0 0 0 0 5 40 1 0 0 0 0 6 38 1 0 0 0 0 6 41 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 8 46 1 0 0 0 0 9 19 1 0 0 0 0 9 28 1 0 0 0 0 9 58 1 0 0 0 0 10 21 2 0 0 0 0 10 22 1 0 0 0 0 11 18 2 0 0 0 0 11 32 1 0 0 0 0 12 28 1 0 0 0 0 12 32 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 19 49 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 28 2 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 26 1 0 0 0 0 24 29 2 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 30 2 0 0 0 0 27 31 1 0 0 0 0 29 33 1 0 0 0 0 29 60 1 0 0 0 0 30 34 1 0 0 0 0 30 61 1 0 0 0 0 31 35 2 0 0 0 0 31 36 1 0 0 0 0 32 62 1 0 0 0 0 33 34 2 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 35 38 1 0 0 0 0 35 65 1 0 0 0 0 36 37 2 0 0 0 0 36 66 1 0 0 0 0 37 39 1 0 0 0 0 38 39 2 0 0 0 0 39 67 1 0 0 0 0 40 68 1 0 0 0 0 40 69 1 0 0 0 0 40 70 1 0 0 0 0 41 71 1 0 0 0 0 41 72 1 0 0 0 0 41 73 1 0 0 0 0 M END > DB04477 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FDZQGEIYGFPMOB-ZUURFMEUSA-N/SDF?record_type=3d > [H]N([C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=NC2=C(N=CN=C12)N([H])[C@@H]1CCCC2=CC=CC=C12)C(=O)C1=CC(OC)=CC(OC)=C1 > InChI=1S/C29H32N6O6/c1-39-18-10-17(11-19(12-18)40-2)28(38)34-23-25(37)22(13-36)41-29(23)35-15-32-24-26(30-14-31-27(24)35)33-21-9-5-7-16-6-3-4-8-20(16)21/h3-4,6,8,10-12,14-15,21-23,25,29,36-37H,5,7,9,13H2,1-2H3,(H,34,38)(H,30,31,33)/t21-,22-,23-,25-,29-/m1/s1 > FDZQGEIYGFPMOB-ZUURFMEUSA-N > C29H32N6O6 > 560.601 > 560.238332786 > 10 > 73 > 0.004670959527140137 > 59.52960721204921 > 1 > 4 > 0 > 0 > N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino}-9H-purin-9-yl)oxolan-3-yl]-3,5-dimethoxybenzamide > 2.42 > 2.1748029466666674 > -4.10 > 1 > 0 > 6 > 0 > 14.173352337685246 > 13.296225867324102 > 3.6947861119905423 > 152.88 > 150.18159999999997 > 8 > 0 > 4.44e-02 g/l > [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid > 0 $$$$