119055 -OEChem-12121913363D 30 31 0 1 0 0 0 0 0999 V2000 -3.0802 -0.0623 -1.7817 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9350 -1.7370 0.4183 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 -2.4944 -0.3204 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4793 2.1654 0.0309 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6637 -0.3475 -0.3160 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6413 1.0977 0.1768 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9194 -1.2361 0.0016 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7527 0.2004 0.3310 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9139 0.5017 -0.4933 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4305 0.7020 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9497 2.1301 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5007 -0.4343 0.5571 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2760 1.0439 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6873 -0.1588 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2768 0.0608 1.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5534 -1.3946 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4134 -0.0370 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4294 1.4679 -0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2356 2.7056 -1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4424 2.5650 0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5769 -0.5444 0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9430 3.0578 0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7713 -0.6097 2.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6780 1.0692 2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2150 0.0599 2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 2.0160 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8149 0.6085 -2.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0821 -2.0224 -0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1121 1.1406 0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4237 -0.5600 0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 27 1 0 0 0 0 2 12 1 0 0 0 0 2 28 1 0 0 0 0 3 16 2 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 22 1 0 0 0 0 5 10 2 0 0 0 0 5 14 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 6 26 1 0 0 0 0 7 16 1 0 0 0 0 7 17 2 0 0 0 0 8 17 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > DB04400 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FEMXZDUTFRTWPE-DZSWIPIPSA-N/SDF?record_type=3d > C[C@H](O)[C@H](O)C1=NC2=C(NC1)NC(N)=NC2=O > InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m0/s1 > FEMXZDUTFRTWPE-DZSWIPIPSA-N > C9H13N5O3 > 239.2312 > 239.101839307 > 8 > 30 > 23.10492577089279 > 1 > 5 > 0 > 0 > 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-1,4,7,8-tetrahydropteridin-4-one > -1.43 > -2.2885038219999996 > -2.17 > 0 > 2 > 0 > 14.189152262114165 > 12.976793034157836 > 3.7272053999388053 > 132.32999999999998 > 68.11330000000001 > 2 > 1 > 1.63e+00 g/l > tert-butyl N-[(2S,5S)-5-benzyl-5-{[(1S)-3-carbamoyl-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propyl]carbamoyl}-3-oxo-1-phenylpentan-2-yl]carbamate > 0 $$$$