5884 -OEChem-02102015203D 78 82 0 1 0 0 0 0 0999 V2000 -1.7459 -2.0335 3.0769 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.3672 1.6961 -0.9531 P 0 0 1 0 0 0 0 0 0 0 0 0 -2.4134 3.1459 0.7015 P 0 0 2 0 0 0 0 0 0 0 0 0 -2.1086 -2.6474 -1.8412 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4553 1.4497 1.5785 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5677 -2.8783 1.7049 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9350 -3.4068 0.4794 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0054 2.7480 3.7880 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5063 3.3321 1.5885 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4273 0.1176 -1.3043 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1317 2.5288 1.4722 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1179 1.8387 0.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5806 -0.9155 2.9919 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2007 -3.0537 4.2070 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1287 -1.5020 3.3168 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8231 2.3905 -2.3093 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7739 3.8815 -0.5895 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6519 2.2740 -0.4340 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3230 4.0022 1.5331 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5839 2.0081 -2.6682 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1050 -2.7998 -1.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8334 1.4635 -0.3500 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -2.1596 -2.1203 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1410 -3.6521 1.0245 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5705 -3.4383 0.9345 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7085 -2.4950 -0.9475 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5540 1.3570 -4.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8354 -2.2361 0.4751 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3149 -2.1629 0.1530 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3074 -3.0332 -0.7079 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3101 -1.9989 -1.3635 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3351 3.3508 2.6813 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1199 3.1264 1.4061 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0629 2.5588 2.4156 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7829 1.6815 1.0734 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2760 -0.5417 -1.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 3.3585 1.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1681 -3.0928 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6094 -2.2418 -2.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7008 1.6368 -1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2858 -2.6878 -0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9954 0.9968 -0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6869 1.4079 -2.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9160 0.9301 -3.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0979 0.7357 -2.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5223 -2.8779 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3943 -3.7855 1.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4455 1.6239 -3.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4003 -1.2283 0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8404 -1.3770 0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4127 -4.1157 -0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1709 -2.5018 -1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1777 4.4073 2.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7696 3.8091 0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6373 2.1281 3.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4510 0.9846 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2755 -0.4760 -2.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3593 -0.0504 -1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3063 4.2258 2.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3651 3.7137 0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8712 -3.3398 0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0118 -1.9079 -2.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4485 2.8832 4.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6272 4.2441 1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8196 1.9749 -0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8372 0.8606 -0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7198 -0.0281 -3.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2083 1.6627 -3.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0340 0.3803 -2.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5346 -0.2238 3.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2888 -2.8061 5.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4702 -4.2299 2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8192 3.3694 -2.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2050 3.3641 -1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5948 -2.6436 -0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6767 -2.0963 -1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2548 1.4753 -5.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 1.0430 -5.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 2 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 2 18 2 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 17 1 0 0 0 0 3 19 2 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 61 1 0 0 0 0 8 32 1 0 0 0 0 8 63 1 0 0 0 0 9 33 1 0 0 0 0 9 64 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 13 70 1 0 0 0 0 14 71 1 0 0 0 0 16 73 1 0 0 0 0 17 74 1 0 0 0 0 20 48 2 0 0 0 0 21 30 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 35 1 0 0 0 0 22 40 1 0 0 0 0 22 42 1 0 0 0 0 23 39 2 0 0 0 0 23 41 1 0 0 0 0 24 38 1 0 0 0 0 24 47 2 0 0 0 0 25 46 2 0 0 0 0 25 47 1 0 0 0 0 26 46 1 0 0 0 0 26 75 1 0 0 0 0 26 76 1 0 0 0 0 27 48 1 0 0 0 0 27 77 1 0 0 0 0 27 78 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 36 1 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 53 1 0 0 0 0 33 35 1 0 0 0 0 33 54 1 0 0 0 0 34 37 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 37 60 1 0 0 0 0 38 41 2 0 0 0 0 39 62 1 0 0 0 0 40 43 2 0 0 0 0 40 65 1 0 0 0 0 41 46 1 0 0 0 0 42 45 2 0 0 0 0 42 66 1 0 0 0 0 43 44 1 0 0 0 0 43 48 1 0 0 0 0 44 45 1 0 0 0 0 44 67 1 0 0 0 0 44 68 1 0 0 0 0 45 69 1 0 0 0 0 47 72 1 0 0 0 0 M END > DB02338 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ACFIXJIJDZMPPO-NNYOXOHSSA-N/SDF?record_type=3d > NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O > InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 > ACFIXJIJDZMPPO-NNYOXOHSSA-N > C21H30N7O17P3 > 745.4209 > 745.091102105 > 18 > 78 > 2.068525387112593 > 63.542294008111696 > 0 > 9 > 0 > 0 > {[(2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-5-[({[({[(2R,3S,4R,5R)-5-(3-carbamoyl-1,4-dihydropyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid > -1.13 > -6.588738559487985 > -2.14 > 1 > -4 > 5 > -4 > 0.9022836228701442 > 0.6629260683535513 > 4.866344490168525 > 364.1500000000001 > 153.8726 > 13 > 0 > 5.45e+00 g/l > nadph > 0 $$$$