16757525 -OEChem-10051720573D 34 36 0 1 0 0 0 0 0999 V2000 -2.2601 -3.7671 -0.0013 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7926 3.1313 0.4857 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0921 -0.4741 -0.3043 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 1.2211 -0.3115 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 -0.7236 -0.2206 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8481 0.1678 0.0839 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5194 -2.1012 -0.4154 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5820 -0.9638 -0.4973 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4007 -0.0829 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7302 -0.0684 -1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9709 -1.6781 0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4508 1.2693 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7141 1.9757 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7027 0.6131 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1152 1.7086 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1084 -2.9006 1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 0.5113 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9315 1.6088 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2913 1.3753 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9721 -0.8225 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3680 -1.7025 -1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5638 0.1762 -2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7040 -0.5632 -0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9152 -1.0084 1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0089 -2.0240 0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2380 -1.4127 -0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7321 1.6626 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1999 2.7173 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0467 -2.6614 1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4232 -3.4186 1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5437 2.6009 0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9922 2.1770 0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5220 -2.2258 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9019 -2.8765 -0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 13 2 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 3 26 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 27 1 0 0 0 0 5 17 2 0 0 0 0 5 20 1 0 0 0 0 6 19 1 0 0 0 0 6 20 2 0 0 0 0 7 20 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 21 1 0 0 0 0 9 12 2 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 16 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > DB07149 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LCBAQTCTQXHTJG-ZETCQYMHSA-N/SDF?record_type=3d > [H][C@]1(CCF)CNC(=O)C2=C1NC(=C2)C1=NC(N)=NC=C1 > InChI=1S/C13H14FN5O/c14-3-1-7-6-17-12(20)8-5-10(18-11(7)8)9-2-4-16-13(15)19-9/h2,4-5,7,18H,1,3,6H2,(H,17,20)(H2,15,16,19)/t7-/m0/s1 > LCBAQTCTQXHTJG-ZETCQYMHSA-N > C13H14FN5O > 275.2816 > 275.1182383 > 4 > 34 > 0.013950022041660879 > 27.429907369794364 > 1 > 3 > 0 > 1 > (7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one > 0.50 > 0.11636635366666653 > -2.79 > 0 > 0 > 3 > 0 > 15.562054686734333 > 11.509263462508404 > 4.159544101828143 > 96.69 > 73.29579999999999 > 3 > 1 > 4.44e-01 g/l > biotin > 0 $$$$