44182376 -OEChem-10051722343D 62 64 0 1 0 0 0 0 0999 V2000 -3.4763 -3.1353 -1.7479 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1569 -1.9735 -0.0802 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2609 -2.7398 -0.1544 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4411 2.3670 -0.2161 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0812 4.0688 0.0312 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7854 0.5018 0.3879 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3085 -1.8636 -0.3991 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 1.9943 1.0218 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0284 0.5331 1.1038 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3149 -1.8315 1.0731 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5900 -1.2522 -1.1835 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2697 -0.3492 1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5532 0.2465 -0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9464 -2.4693 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2293 -1.8730 -1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8284 1.9140 0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0529 -2.5337 -0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6594 2.2591 1.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 -2.0770 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7154 2.9199 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4327 -2.0758 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 3.2209 -1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5457 -2.2855 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5114 -1.1900 1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4408 3.6505 -2.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4806 2.4175 -1.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6697 4.4331 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7377 -1.6094 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7033 -0.5138 1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8165 -0.7236 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0371 -0.0301 0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7906 -2.3977 1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2674 -1.3922 -2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6296 -0.2574 2.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2839 -0.0408 1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5843 0.6008 -0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1143 0.7964 -1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0969 -3.5435 0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3170 -2.3588 1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7936 -1.3175 -2.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3931 -2.9075 -1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7795 2.1837 1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7422 2.5357 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1478 -3.6276 -0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7380 -2.2777 -1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6784 1.7001 2.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7052 3.3238 1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1524 -0.9867 0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1690 -2.3303 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9960 1.0694 1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1007 4.0590 -3.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0969 2.7989 -2.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2975 4.4318 -2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0447 2.0759 -0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1831 1.5154 -2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1518 3.0037 -2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4978 4.9639 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8840 5.1793 -0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0061 4.1265 0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 -1.0175 1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5964 -1.7835 -1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7509 0.1702 2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 19 1 0 0 0 0 3 21 1 0 0 0 0 4 20 1 0 0 0 0 4 22 1 0 0 0 0 5 20 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 20 1 0 0 0 0 8 50 1 0 0 0 0 9 31 3 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 24 60 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 30 2 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 M END > DB11766 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BLLNYXOLLAVTRF-HDICACEKSA-N/SDF?record_type=3d > CC(C)(C)OC(=O)NCCN1C[C@H]2CN(CCOC3=CC=C(C=C3F)C#N)C[C@@H](C1)O2 > InChI=1S/C22H31FN4O4/c1-22(2,3)31-21(28)25-6-7-26-12-17-14-27(15-18(13-26)30-17)8-9-29-20-5-4-16(11-24)10-19(20)23/h4-5,10,17-18H,6-9,12-15H2,1-3H3,(H,25,28)/t17-,18+ > BLLNYXOLLAVTRF-HDICACEKSA-N > C22H31FN4O4 > 434.512 > 434.232933657 > 6 > 62 > 45.26859604710167 > 1 > 1 > 0 > 1 > tert-butyl N-{2-[(1R,5S)-7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl}carbamate > 1.83 > 2.2762840426666666 > -3.72 > 1 > 3 > 0 > 15.111954483390072 > 6.503639320278339 > 87.06 > 113.76610000000001 > 9 > 1 > 8.33e-02 g/l > tert-butyl N-{2-[(1R,5S)-7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl}carbamate > 0 $$$$