446595 -OEChem-11151914353D 57 59 0 1 0 0 0 0 0999 V2000 3.2117 -2.1699 0.5646 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2432 -1.9989 0.9599 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7310 -4.3611 -0.2668 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5479 -2.2611 -1.7861 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9426 -2.0972 1.8158 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6612 -3.0575 -0.4920 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2730 0.6362 1.8884 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3483 -0.0545 0.1672 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5672 -2.5351 0.9235 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5227 2.0155 0.1113 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0586 -0.5950 -0.0922 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7256 0.4442 0.1489 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2137 2.8564 0.6138 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1257 2.8508 0.0806 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3447 4.4486 0.0371 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7203 -3.1796 0.3081 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7032 -3.5289 -0.8049 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2840 -2.1744 -1.1602 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3723 -1.5149 0.2076 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6755 -2.8630 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4274 0.7824 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 0.7328 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8942 2.0609 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3212 2.3926 -0.6875 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9505 1.8724 -0.1788 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9941 1.3496 -1.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1181 0.6181 0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7976 3.1185 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2536 2.8122 0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2761 1.8506 -2.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5016 1.5494 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6686 -3.9693 1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 -4.0507 -1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5970 -1.6341 -1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2829 -1.8033 0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0773 -3.7233 -0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6440 -1.9958 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1314 -1.9569 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3175 -5.2029 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8743 -1.3548 -1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2261 0.3246 0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1249 3.2901 -1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3230 1.6258 -1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8476 -0.5342 -1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2935 1.0609 -2.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2471 0.4428 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 1.9464 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1318 3.3417 0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7553 3.4960 1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0853 3.7069 0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2789 2.5038 0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0719 2.0007 -1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6368 1.1157 -2.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1062 2.7936 -2.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5718 1.3721 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0208 5.1997 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3541 4.6510 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 16 1 0 0 0 0 2 19 1 0 0 0 0 3 17 1 0 0 0 0 3 39 1 0 0 0 0 4 18 1 0 0 0 0 4 40 1 0 0 0 0 7 27 2 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 20 1 0 0 0 0 9 38 1 0 0 0 0 10 22 2 0 0 0 0 10 23 1 0 0 0 0 11 27 1 0 0 0 0 11 44 1 0 0 0 0 12 21 2 0 0 0 0 12 31 1 0 0 0 0 13 25 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 28 1 0 0 0 0 14 31 2 0 0 0 0 15 28 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 22 41 1 0 0 0 0 23 28 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 29 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 30 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > DB01755 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XVTRBLLRODNOJV-VBJYJYTRSA-N/SDF?record_type=3d > [H]N([H])[C@@H]([C@@H](C)CC)C(=O)N([H])S(=O)(=O)N([H])C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N=CN=C12)N([H])[H] > InChI=1S/C16H26N8O6S/c1-3-7(2)9(17)15(27)23-31(28,29)22-4-8-11(25)12(26)16(30-8)24-6-21-10-13(18)19-5-20-14(10)24/h5-9,11-12,16,22,25-26H,3-4,17H2,1-2H3,(H,23,27)(H2,18,19,20)/t7-,8+,9-,11+,12+,16+/m0/s1 > XVTRBLLRODNOJV-VBJYJYTRSA-N > C16H26N8O6S > 458.493 > 458.169601294 > 12 > 57 > 46.010159009154435 > 0 > 6 > 0 > 0 > (2S,3S)-2-amino-N-({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}sulfamoyl)-3-methylpentanamide > -3.257660789001304 > 1 > 3 > 0 > 10.216973118436718 > 3.5702147093810006 > 7.986771135653589 > 220.60000000000005 > 107.68870000000001 > 6 > 0 > 4-[(2S)-2-{[(3S)-1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenoxyacetic acid > 0 $$$$