37792 -OEChem-11151914153D 48 50 0 1 0 0 0 0 0999 V2000 4.3809 4.4142 -1.9447 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0197 -1.5851 1.2015 P 0 0 2 0 0 0 0 0 0 0 0 0 3.2231 1.2449 1.1931 P 0 0 2 0 0 0 0 0 0 0 0 0 3.6667 2.7185 -1.3294 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -1.7189 0.5792 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1104 -3.7634 -1.0818 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1869 -3.4745 -2.5209 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5007 -2.0907 0.9628 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9936 -0.0671 0.6493 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8642 -2.3725 0.0687 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5360 -1.7448 2.6015 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5331 3.4943 0.0327 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8025 2.4241 0.2549 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9251 1.5171 2.6240 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7284 1.1233 1.2320 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0852 2.5019 -1.6101 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3158 1.4040 -2.0198 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1133 -0.3249 0.0081 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4793 -0.5344 0.5322 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0723 1.9009 -0.2831 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6841 1.5430 0.5218 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7420 -0.5075 1.0037 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6390 -2.4296 -1.2660 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1744 -2.4145 -1.6618 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6341 -1.7062 0.0818 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5244 -2.5050 -0.3163 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9454 -1.9712 -0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3694 0.1363 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3585 0.7879 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3358 1.4883 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5406 2.2792 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6336 0.2326 0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2825 -1.9669 -2.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0648 -1.4615 -2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2543 -2.2159 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5345 -3.5335 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9496 -0.9172 -0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5527 -2.5391 -1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5686 -4.1916 -0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3780 -3.4152 -3.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3052 0.7253 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5095 -1.5403 0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8409 -2.2833 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6458 -0.0675 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6908 -1.5135 1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5713 2.2292 3.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6705 1.6554 -1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9817 0.5192 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 2 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 2 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 23 1 0 0 0 0 6 39 1 0 0 0 0 7 24 1 0 0 0 0 7 40 1 0 0 0 0 8 27 1 0 0 0 0 10 43 1 0 0 0 0 12 31 2 0 0 0 0 14 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 18 25 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 19 28 1 0 0 0 0 19 32 1 0 0 0 0 19 42 1 0 0 0 0 20 29 2 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 2 0 0 0 0 22 32 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 33 1 0 0 0 0 24 26 1 0 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 26 27 1 0 0 0 0 26 36 1 0 0 0 0 27 37 1 0 0 0 0 27 38 1 0 0 0 0 28 30 2 0 0 0 0 29 41 1 0 0 0 0 30 31 1 0 0 0 0 M END > DB01864 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XOFLBQFBSOEHOG-UUOKFMHZSA-N/SDF?record_type=3d > NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=S)[C@@H](O)[C@H]2O)C(=O)N1 > InChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 > XOFLBQFBSOEHOG-UUOKFMHZSA-N > C10H16N5O13P3S > 539.246 > 538.967815849 > 13 > 48 > 42.12042041985616 > 0 > 8 > 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](hydroxy)phosphoryl}oxy)phosphonothioic acid > -2.937616515603369 > 1 > 3 > -4 > 1.8044694162880826 > 1.0435830786748537 > -0.3733125166431166 > 277.73999999999995 > 105.2307 > 8 > 0 > 4-[(2S)-2-{[(3S)-1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenoxyacetic acid > 0 $$$$