71236992 -OEChem-10051722393D 56 58 0 1 0 0 0 0 0999 V2000 8.1303 1.6938 -0.1111 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0890 1.2443 1.7559 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1527 -0.3337 0.6914 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3564 -1.8860 -1.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8953 -0.7671 1.4714 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0044 -3.5745 -0.0401 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6948 -0.3963 -1.3513 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8099 -0.7371 -0.5050 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1899 -1.2376 -0.5253 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1922 0.0710 1.2450 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2001 -1.8269 0.4112 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3564 -0.4236 -0.2855 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2501 1.0023 -0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2617 1.9004 -0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5385 -1.0829 -0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3517 1.4903 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1018 0.3000 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9520 -1.5545 -0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2250 1.4400 -1.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9368 -2.3011 -0.0894 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8529 -1.3426 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2099 3.2201 -0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7236 2.3747 1.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1911 2.7531 -2.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1559 -2.7417 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 3.6432 -1.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6526 -3.7192 0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8022 2.1160 2.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5101 0.9620 2.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9833 -0.9025 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2615 -0.5825 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1337 0.4315 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3861 0.7672 0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5173 -0.4446 0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1284 -1.7402 -1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7593 -1.9217 -1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8554 -0.9360 -0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5561 0.7606 -1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9778 -2.2865 -1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9807 3.9421 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1689 3.2974 1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6063 3.0748 -2.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0154 -3.3306 -0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3252 -2.4462 1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1714 4.6654 -2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4971 -2.1361 1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5973 -3.7724 1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6974 -4.0794 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4414 -4.4047 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0822 2.8059 3.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3758 0.7067 2.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9842 -0.1944 1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8153 -1.5171 0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5642 1.3518 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4127 0.0407 -1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1777 -4.3302 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 15 2 0 0 0 0 5 21 2 0 0 0 0 6 25 1 0 0 0 0 6 56 1 0 0 0 0 7 30 2 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 21 1 0 0 0 0 9 35 1 0 0 0 0 10 17 1 0 0 0 0 10 29 2 0 0 0 0 11 20 1 0 0 0 0 11 30 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 19 2 0 0 0 0 14 16 1 0 0 0 0 14 22 2 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 18 25 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 24 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 20 39 1 0 0 0 0 22 26 1 0 0 0 0 22 40 1 0 0 0 0 23 28 2 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > DB12050 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YCBAQKQAINQRFW-UGSOOPFHSA-N/SDF?record_type=3d > C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@H]1C2=CC=CC=C2C2=CC=CN=C2N(CCO)C1=O > InChI=1S/C22H23F3N4O4/c1-13(27-17(31)8-9-22(23,24)25)20(32)28-18-15-6-3-2-5-14(15)16-7-4-10-26-19(16)29(11-12-30)21(18)33/h2-7,10,13,18,30H,8-9,11-12H2,1H3,(H,27,31)(H,28,32)/t13-,18-/m0/s1 > YCBAQKQAINQRFW-UGSOOPFHSA-N > C22H23F3N4O4 > 464.445 > 464.167139726 > 5 > 56 > 43.067989707001495 > 1 > 3 > 0 > 1 > 4,4,4-trifluoro-N-[(1S)-1-{[(10S)-8-(2-hydroxyethyl)-9-oxo-6,8-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2,4,6,11,13-hexaen-10-yl]carbamoyl}ethyl]butanamide > 1.39 > 1.0655781173333332 > -3.67 > 1 > 3 > 0 > 13.01386395050098 > 11.412600155812733 > 2.236500552348422 > 111.63 > 112.03400000000002 > 8 > 1 > 9.94e-02 g/l > 4,4,4-trifluoro-N-[(1S)-1-{[(10S)-8-(2-hydroxyethyl)-9-oxo-6,8-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2,4,6,11,13-hexaen-10-yl]carbamoyl}ethyl]butanamide > 0 $$$$