71587773 -OEChem-10051722383D 68 71 0 1 0 0 0 0 0999 V2000 7.0511 -1.7453 -1.5280 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8654 -2.8899 0.3049 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3405 -3.0555 -1.2364 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8836 -2.6263 0.6046 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1824 0.1289 1.0835 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4845 -0.1838 0.2343 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2469 1.4809 0.7425 N 0 0 1 0 0 0 0 0 0 0 0 0 5.3804 1.0110 1.3011 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8478 1.4832 -0.5698 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3450 1.8823 -0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8295 0.0859 -1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1498 0.6493 -0.9197 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1999 -0.0603 -1.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0751 2.4932 -1.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2123 1.4355 0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5110 -1.1666 -0.1057 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6862 2.5742 -2.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0657 3.8616 -0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8246 1.9966 1.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7870 0.1425 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9044 -0.5251 -0.1557 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4882 -2.3267 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3278 2.2265 1.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2922 0.0817 0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9702 -1.5965 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6245 -3.2971 0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0296 1.0451 1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9895 -0.9809 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3740 -1.0407 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2061 1.1001 0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0159 -0.0293 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1413 -2.1547 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 2.7247 -1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6294 2.2073 0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0403 -0.0550 -1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7254 -0.7113 -0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0493 0.9883 -1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2390 0.4195 -2.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4390 -1.1143 -2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9657 2.1815 -1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5667 0.5723 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5686 2.3080 1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8193 0.3973 1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3076 -1.6092 -1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7375 2.8606 -2.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0697 4.2339 -0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3946 4.5977 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5423 1.6517 -3.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1526 3.3417 -3.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5206 3.9004 0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 1.2991 2.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3721 2.9558 2.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5290 -0.1466 -0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3925 -0.6110 1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9570 0.1982 -0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6116 -1.9412 1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5276 -2.8533 0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7801 2.4572 2.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4898 3.0919 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9842 -1.1933 -0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8547 -2.0512 -1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6563 -4.0816 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4832 -3.7861 -0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4404 -1.7568 -0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3090 1.6252 1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1718 0.6451 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9401 1.8394 0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0958 -0.0212 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 21 1 0 0 0 0 5 30 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 43 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 27 1 0 0 0 0 8 31 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 50 1 0 0 0 0 19 23 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 24 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 25 1 0 0 0 0 21 55 1 0 0 0 0 22 26 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 27 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 28 29 2 0 0 0 0 28 64 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 M END > DB11990 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UNVWTBOGMHPKJM-CWKRKGSWSA-N/SDF?record_type=3d > CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](CN2CCC3=C(C2)C=C(C=N3)C(F)(F)F)(C1)C(C)C > InChI=1S/C24H36F3N3O2/c1-16(2)23(7-4-19(11-23)29-21-6-9-32-14-22(21)31-3)15-30-8-5-20-17(13-30)10-18(12-28-20)24(25,26)27/h10,12,16,19,21-22,29H,4-9,11,13-15H2,1-3H3/t19-,21+,22-,23-/m1/s1 > UNVWTBOGMHPKJM-CWKRKGSWSA-N > C24H36F3N3O2 > 455.566 > 455.2759619 > 5 > 68 > 48.08416282551538 > 1 > 1 > 0 > 1 > (3S,4S)-3-methoxy-N-[(1R,3S)-3-(propan-2-yl)-3-{[3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl]methyl}cyclopentyl]oxan-4-amine > 3.14 > 3.276831769333331 > -4.27 > 1 > 4 > 2 > 10.16380611233358 > 46.62 > 118.26639999999999 > 7 > 1 > 2.43e-02 g/l > (3S,4S)-N-[(1R,3S)-3-isopropyl-3-{[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl}cyclopentyl]-3-methoxyoxan-4-amine > 0 $$$$