44623998 -OEChem-05201910253D 59 63 0 1 0 0 0 0 0999 V2000 -4.2440 -3.0258 -1.2614 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9330 -2.5027 0.0041 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8860 -1.8467 -2.0625 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3639 -0.3281 1.0488 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4697 -1.1296 -1.7811 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3131 1.0511 -1.1478 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0994 -0.5047 1.6854 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6064 0.4092 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7801 0.6328 0.0421 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2168 0.7060 1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2137 1.4548 -1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2810 1.6902 -1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4797 0.2073 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3799 0.6158 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7602 1.4020 -1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4560 1.5374 0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0154 2.4071 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0943 0.3875 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2385 0.1367 0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5251 -0.5182 -0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7123 -0.5690 1.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3866 -0.7627 -0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 0.2185 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4075 1.5401 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8479 -1.1929 2.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9817 -0.4032 1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8462 -0.0772 -1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9920 -0.7602 -0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3053 0.3923 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0129 1.5425 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4739 -1.0966 2.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1004 -2.0085 -0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8051 0.3951 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0157 -0.5536 -0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4030 1.1273 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5435 1.2782 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4669 -0.2155 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4747 1.9904 -1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8932 0.9509 -1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 2.6911 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8548 1.7030 -1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1939 2.3322 -1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6433 0.8059 -2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7764 2.1271 1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2866 0.8882 0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8617 2.8494 -0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3744 3.2217 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9275 -0.9561 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7261 -1.3017 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7075 -0.9233 2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5309 0.7673 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9371 2.4493 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2265 -1.7333 3.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4292 -1.6504 -0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4919 2.4477 0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 -1.5734 3.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4577 1.4357 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4429 -0.0755 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3352 -0.8733 -2.1652 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 26 1 0 0 0 0 4 33 1 0 0 0 0 5 27 1 0 0 0 0 5 59 1 0 0 0 0 6 27 2 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 7 50 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 9 35 1 0 0 0 0 10 16 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 17 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 27 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 25 1 0 0 0 0 22 28 1 0 0 0 0 22 32 1 0 0 0 0 23 26 2 0 0 0 0 23 51 1 0 0 0 0 24 30 2 0 0 0 0 24 52 1 0 0 0 0 25 31 2 0 0 0 0 25 53 1 0 0 0 0 26 31 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > DB14766 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MVGWUTBTXDYMND-QGZVFWFLSA-N/SDF?record_type=3d > OC(=O)C[C@H]1CCC2=C1NC1=C2C=C(OCC2=CC(=C(C=C2)C2CCCC2)C(F)(F)F)C=C1 > InChI=1S/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/m1/s1 > MVGWUTBTXDYMND-QGZVFWFLSA-N > C26H26F3NO3 > 457.493 > 457.18647819 > 3 > 59 > 47.70279377784722 > 1 > 2 > 0 > 0 > 2-[(3R)-7-{[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy}-1H,2H,3H,4H-cyclopenta[b]indol-3-yl]acetic acid > 5.73 > 6.448157651333334 > -5.98 > 1 > 5 > -1 > 17.121363215482848 > 4.2572965647598275 > -4.868623017520815 > 62.31999999999999 > 119.43530000000001 > 7 > 0 > 4.77e-04 g/l > 6-[8-({4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl}amino)imidazo[1,2-a]pyrazin-6-yl]pyrazin-2-amine > 0 $$$$