60663 -OEChem-10051719343D 74 77 0 1 0 0 0 0 0999 V2000 5.6610 2.2905 -1.1393 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1652 -2.7849 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3353 -1.2415 1.2561 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8724 -3.1890 2.2825 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9844 -0.5775 -3.0028 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.0733 2.6019 -0.6946 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1748 2.4118 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6553 -1.7370 -0.5277 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4121 -1.0215 0.6256 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6551 -2.3911 -1.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9814 -2.0034 1.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2869 -0.7729 -1.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5380 -0.1362 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6221 -1.3866 -2.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1295 -0.3436 -1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1118 -1.5149 -2.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3293 -2.5370 1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1018 -1.3192 3.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0209 0.8987 0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1834 0.4887 -1.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0722 1.7131 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1251 -2.3888 0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6544 1.5070 -0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1591 -0.2629 -2.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3966 -1.1219 -4.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7792 1.0588 -2.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8958 -3.5984 1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7872 2.2157 -2.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3807 2.4066 -1.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6410 -4.2882 2.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0201 2.7420 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3440 2.6197 1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0403 2.9587 1.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6466 2.7167 2.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2791 3.0524 2.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5980 2.9340 3.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7135 -0.3420 1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 -2.9141 -2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 -3.2368 -1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3144 -2.8565 1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2979 0.0042 -1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9222 -0.2087 -0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4716 -1.9383 -2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1297 -0.8720 -2.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4369 -1.9475 -3.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6923 -2.3439 -1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6966 -3.2156 1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3485 -3.1527 0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1150 -1.7790 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -0.7505 3.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2283 -2.0797 3.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9753 -0.6677 3.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5648 1.1085 1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6395 0.3491 -2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4293 2.5129 1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9110 -1.0604 -2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9296 -0.1982 -1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5196 -1.3238 -4.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9609 -2.0560 -4.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0052 -0.4114 -4.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1255 1.0114 -3.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6730 1.2509 -2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 -4.2997 1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3815 -4.0551 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9069 2.0709 -3.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2689 3.1412 -2.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2835 2.6342 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1737 -4.7696 1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9970 -5.0126 3.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3746 -3.9089 3.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0591 3.0691 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6681 2.6258 2.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5149 3.2243 3.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8150 3.0121 4.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 8 1 0 0 0 0 2 22 1 0 0 0 0 3 22 2 0 0 0 0 4 27 1 0 0 0 0 4 30 1 0 0 0 0 5 16 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 29 1 0 0 0 0 6 31 1 0 0 0 0 6 67 1 0 0 0 0 7 29 2 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 37 1 0 0 0 0 10 14 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 20 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 21 2 0 0 0 0 19 53 1 0 0 0 0 20 23 2 0 0 0 0 20 54 1 0 0 0 0 21 23 1 0 0 0 0 21 55 1 0 0 0 0 22 27 1 0 0 0 0 24 26 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 29 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 33 71 1 0 0 0 0 34 36 1 0 0 0 0 34 72 1 0 0 0 0 35 36 2 0 0 0 0 35 73 1 0 0 0 0 36 74 1 0 0 0 0 M END > DB01388 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HBNPJJILLOYFJU-VMPREFPWSA-N/SDF?record_type=3d > COCC(=O)O[C@]1(CCN(C)CCCC2=NC3=CC=CC=C3N2)CCC2=C(C=CC(F)=C2)[C@@H]1C(C)C > InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1 > HBNPJJILLOYFJU-VMPREFPWSA-N > C29H38FN3O3 > 495.6287 > 495.289720302 > 4 > 74 > 1.064996954854182 > 55.33564966319223 > 0 > 1 > 0 > 0 > (1S,2S)-2-(2-{[3-(1H-1,3-benzodiazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl 2-methoxyacetate > 5.34 > 5.156992555666666 > -5.68 > 1 > 1 > 4 > 1 > 12.543807891587726 > 9.824900801073062 > 67.45 > 139.73079999999996 > 12 > 0 > 1.04e-03 g/l > biotin > 0 $$$$