70674853 -OEChem-05201911313D 76 79 0 1 0 0 0 0 0999 V2000 -4.5277 -4.2957 -0.4740 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4180 -1.2562 3.4661 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6225 -2.8207 2.5552 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5751 -1.0271 3.3164 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8737 0.2324 -3.1018 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3980 0.0774 -1.5591 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4455 -1.7153 -2.3225 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7435 1.9659 -1.7894 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1185 2.8186 -3.1561 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6373 -1.1488 1.5741 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3785 1.3767 -1.3823 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3568 3.6459 1.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0846 3.2168 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7342 3.1063 2.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4270 1.7744 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8395 1.5854 1.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2178 1.0403 0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8209 1.2846 -1.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2466 3.1198 2.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3632 5.1826 1.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3990 0.5574 -0.4803 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7237 1.3263 -0.4933 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5495 -0.3676 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4418 2.1240 -2.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4819 -0.8814 -0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9761 0.5379 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6828 -0.6567 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7498 -1.4040 0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0168 -1.9823 -0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0836 -2.7295 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9694 0.4243 -1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1416 -0.0780 1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2292 -2.2888 -1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2171 -3.0188 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1278 -0.3052 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3002 -0.8073 1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2933 -0.9209 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1407 -1.7173 -2.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5278 -1.8089 -0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4774 -1.4647 2.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1901 -0.4265 -1.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8857 -2.2752 2.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0329 3.4321 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6730 3.8448 -0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9600 3.3938 3.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5136 3.5664 1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9018 1.3141 1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3575 1.1119 2.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1694 1.9153 -2.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0824 0.2554 -1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1385 2.0319 2.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2749 3.5517 2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4524 3.3858 3.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4036 5.6007 1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1450 5.6134 1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5467 5.5204 2.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0285 0.5741 0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6827 2.1506 0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9628 -0.9281 -1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5116 -1.3237 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0475 -1.5194 -0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3024 0.1557 -0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5143 -3.5874 0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8512 0.8965 -2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3631 0.0176 1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3240 -3.3772 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1966 -1.4894 0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1254 -0.6221 -2.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0008 -2.0400 -3.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2323 -2.0669 -3.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5684 -0.7174 -0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6174 -2.2245 0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4019 -2.1325 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4632 -2.8935 2.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4812 -2.8563 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0272 -1.8869 2.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 40 1 0 0 0 0 3 40 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 0 0 0 0 6 41 1 0 0 0 0 7 41 1 0 0 0 0 8 22 1 0 0 0 0 8 24 1 0 0 0 0 9 24 2 0 0 0 0 10 28 1 0 0 0 0 10 42 1 0 0 0 0 11 18 1 0 0 0 0 11 21 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 23 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 21 57 1 0 0 0 0 22 26 1 0 0 0 0 22 58 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 29 1 0 0 0 0 27 62 1 0 0 0 0 28 30 2 0 0 0 0 29 33 1 0 0 0 0 29 34 2 0 0 0 0 30 34 1 0 0 0 0 30 63 1 0 0 0 0 31 35 1 0 0 0 0 31 64 1 0 0 0 0 32 36 2 0 0 0 0 32 65 1 0 0 0 0 33 38 1 0 0 0 0 33 39 1 0 0 0 0 33 66 1 0 0 0 0 35 37 2 0 0 0 0 35 41 1 0 0 0 0 36 37 1 0 0 0 0 36 40 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 42 74 1 0 0 0 0 42 75 1 0 0 0 0 42 76 1 0 0 0 0 M END > DB15437 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GBHPDJQHZADVAA-SOKVYYICSA-N/SDF?record_type=3d > COC1=C(C=C(C(C)C)C(F)=C1)C1=C(CN2[C@@H](C)[C@H](OC2=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)CC(C)(C)CC1 > InChI=1S/C31H34F7NO3/c1-16(2)23-12-24(26(41-6)13-25(23)32)22-7-8-29(4,5)14-19(22)15-39-17(3)27(42-28(39)40)18-9-20(30(33,34)35)11-21(10-18)31(36,37)38/h9-13,16-17,27H,7-8,14-15H2,1-6H3/t17-,27-/m0/s1 > GBHPDJQHZADVAA-SOKVYYICSA-N > C31H34F7NO3 > 601.606 > 601.2426911 > 2 > 76 > 56.57302037768008 > 0 > 0 > 0 > 0 > (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-({2-[4-fluoro-2-methoxy-5-(propan-2-yl)phenyl]-5,5-dimethylcyclohex-1-en-1-yl}methyl)-4-methyl-1,3-oxazolidin-2-one > 6.86 > 8.941004303666666 > -5.59 > 1 > 4 > 0 > -4.849750252203701 > 38.77 > 145.35200000000003 > 8 > 0 > 1.54e-03 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 1 $$$$