10918995 -OEChem-10182312193D 63 66 0 1 0 0 0 0 0999 V2000 -3.0181 2.6895 -0.6186 P 0 0 2 0 0 0 0 0 0 0 0 0 -2.9056 0.2381 -2.2420 P 0 0 1 0 0 0 0 0 0 0 0 0 0.6772 1.7907 1.1120 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6635 -0.5792 0.9707 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9203 3.0331 0.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3612 4.1216 2.1266 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9059 3.2004 0.4393 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4578 -0.8670 -1.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7810 -4.6561 1.6728 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6023 -2.3668 2.9857 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7815 -3.6174 -1.0671 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3049 1.4135 -1.3086 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9814 3.8042 -1.7902 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5836 -0.4335 -2.8890 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3790 2.4125 -0.0498 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9173 0.7069 -3.2473 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4535 -3.3756 -2.2349 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1656 0.3940 -0.0980 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 -0.5176 0.5100 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6140 -1.1524 -1.6283 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 -2.5183 -0.6747 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3611 -1.5494 0.9348 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 2.8641 0.0840 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7396 3.9061 0.8596 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0553 1.5785 0.7505 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4002 3.2100 1.0809 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2391 -3.3997 1.2758 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6000 3.4796 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2713 -2.4461 2.4706 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0269 -2.8274 0.0960 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8230 -1.0480 2.0324 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5890 -1.3904 -0.2005 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1860 -0.4919 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2307 -0.0501 -1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9085 -0.0301 3.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8431 -1.4279 -1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7413 -2.5238 -1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1953 -1.5741 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 2.8835 -0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6801 4.8717 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6122 1.3645 1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0361 3.4690 2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2011 -3.5816 0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6349 -2.8351 3.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5861 4.5380 -0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 2.8827 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1044 -2.8772 0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7867 -1.0807 1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5609 -1.3789 -0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1312 3.9203 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8126 4.7600 2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3001 0.4708 -1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9445 0.1542 3.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3309 -0.3526 4.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5165 0.9362 2.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2478 -4.9839 2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5543 -1.9629 3.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8280 -3.5885 -1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5975 0.1785 1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1358 3.9925 -2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1512 0.0083 -3.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5476 -0.8193 1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0704 -2.2636 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 15 2 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 2 16 2 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 23 1 0 0 0 0 5 50 1 0 0 0 0 6 24 1 0 0 0 0 6 51 1 0 0 0 0 7 28 1 0 0 0 0 8 32 1 0 0 0 0 9 27 1 0 0 0 0 9 56 1 0 0 0 0 10 29 1 0 0 0 0 10 57 1 0 0 0 0 11 30 1 0 0 0 0 11 58 1 0 0 0 0 13 60 1 0 0 0 0 14 61 1 0 0 0 0 17 37 2 0 0 0 0 18 25 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 33 1 0 0 0 0 19 38 1 0 0 0 0 19 59 1 0 0 0 0 20 34 2 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 2 0 0 0 0 22 38 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 26 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 28 1 0 0 0 0 26 42 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 43 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 31 1 0 0 0 0 29 44 1 0 0 0 0 30 32 1 0 0 0 0 30 47 1 0 0 0 0 31 35 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 33 36 2 0 0 0 0 34 52 1 0 0 0 0 35 53 1 0 0 0 0 35 54 1 0 0 0 0 35 55 1 0 0 0 0 36 37 1 0 0 0 0 M END > DB18689 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LQEBEXMHBLQMDB-JGQUBWHWSA-N/SDF?record_type=3d > C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=C(N)NC3=O)[C@@H](O)[C@H](O)[C@@H]1O > InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,7-,8-,9+,10+,11-,14+,15+/m0/s1 > LQEBEXMHBLQMDB-JGQUBWHWSA-N > C16H25N5O15P2 > 589.344 > 589.082239121 > 15 > 63 > 0.7281426156294947 > 50.05016333781419 > 0 > 9 > 0 > 0 > [({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})phosphinic acid > -4.240674166333333 > 1 > -2 > 4 > -2 > 3.3383039784493467 > 1.870634041158946 > -3.61221417961926 > 307.20000000000005 > 116.96760000000002 > 8 > 0 > {[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy([(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy)phosphinic acid > 0 $$$$