6444692 -OEChem-10051722513D 57 60 0 0 0 0 0 0 0999 V2000 -10.7479 -1.8781 -0.7608 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.6550 -3.7472 -0.8875 F 0 0 0 0 0 0 0 0 0 0 0 0 -10.2358 -2.9602 1.0546 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7704 2.4021 -0.5043 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3854 3.6813 0.1759 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8592 -2.3313 0.1280 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6271 -2.4948 -0.9613 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8597 -2.7548 -0.5395 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2659 1.7372 0.4627 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6175 -0.2467 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1215 -0.5379 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3022 1.2528 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4372 -2.0353 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8281 1.5593 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0843 1.7352 0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2081 1.6668 -1.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7208 2.0186 0.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8446 1.9501 -1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1010 2.1261 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5762 -2.4822 1.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0704 2.5701 0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8456 -2.7505 0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3891 2.7906 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0501 -0.4514 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4246 2.3234 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0646 3.9729 0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4590 -1.8459 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7768 0.2853 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1624 0.1530 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1425 -1.7530 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6544 1.6306 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3668 -0.5443 -0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3469 -2.4503 0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7468 -2.5916 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1980 -0.7437 -1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1207 -0.6911 0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5414 -0.0459 0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6230 -0.0918 -0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8127 1.7027 -1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7236 1.7525 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9384 -2.5029 0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0824 -2.5408 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5571 1.6528 1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7766 1.5297 -2.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2092 2.1478 1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3669 2.0320 -2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1444 -2.3896 2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1641 1.6670 1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4680 3.4367 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7356 -2.9377 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7932 5.0172 0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1324 1.1550 -0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2862 -2.2394 1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8950 -0.3309 0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5283 2.2600 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2210 -0.0591 -1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4093 -3.4639 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 34 1 0 0 0 0 3 34 1 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 7 8 2 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 25 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 16 18 2 0 0 0 0 16 44 1 0 0 0 0 17 19 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 20 22 2 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 26 2 0 0 0 0 24 28 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 26 51 1 0 0 0 0 27 32 2 0 0 0 0 27 33 1 0 0 0 0 27 34 1 0 0 0 0 28 31 2 0 0 0 0 28 54 1 0 0 0 0 29 32 1 0 0 0 0 29 52 1 0 0 0 0 30 33 2 0 0 0 0 30 53 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 M END > DB12682 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZTFBIUXIQYRUNT-MDWZMJQESA-N/SDF?record_type=3d > FC(F)(F)C1=CC=C(\C=C\C2=NC(COC3=CC=C(CCCCN4C=CN=N4)C=C3)=CO2)C=C1 > InChI=1S/C25H23F3N4O2/c26-25(27,28)21-9-4-20(5-10-21)8-13-24-30-22(18-34-24)17-33-23-11-6-19(7-12-23)3-1-2-15-32-16-14-29-31-32/h4-14,16,18H,1-3,15,17H2/b13-8+ > ZTFBIUXIQYRUNT-MDWZMJQESA-N > C25H23F3N4O2 > 468.48 > 468.177310486 > 4 > 57 > 48.819945822932034 > 0 > 0 > 0 > 0 > 1-{4-[4-({2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl}methoxy)phenyl]butyl}-1H-1,2,3-triazole > 5.73 > 5.955711998 > -4.58 > 1 > 4 > 0 > 0.7998910777321678 > 65.97 > 133.9816 > 11 > 0 > 1.24e-02 g/l > mubritinib > 0 $$$$