11633038 -OEChem-10051722513D 52 55 0 1 0 0 0 0 0999 V2000 4.6109 3.5446 -0.0072 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5529 -1.8703 1.0802 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8470 1.0267 -0.0647 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0681 1.3611 -1.5615 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8665 -1.5777 1.8575 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2408 -0.7970 -0.0924 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4963 -0.3309 -0.0042 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8372 -1.2791 1.0587 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5346 2.0531 0.1164 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 -1.1984 0.1237 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3732 -2.0416 -1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8438 -0.0478 0.3978 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3751 0.1523 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4284 1.2317 -0.1870 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6200 -1.0751 0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8352 -1.0933 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7432 -0.1638 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9226 -3.4333 -0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9865 -2.1527 -1.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1188 -0.3157 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0214 2.4799 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8880 0.7468 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2054 0.2866 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2193 1.2444 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5374 -1.0759 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8679 2.5971 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5313 2.9415 -0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5507 0.8145 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8650 -1.4853 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8692 -0.5422 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0570 -1.5735 -1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8890 -0.0113 1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3671 0.5098 -1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0488 0.9316 0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1960 0.0220 -0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6290 -1.4478 -1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8863 -1.9369 0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2859 -3.9756 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9780 -4.0356 -1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9358 -3.3917 -0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7312 -2.6587 -1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8853 -2.7554 -2.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3847 -1.1871 -2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3586 2.4489 1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9403 2.6420 0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1781 2.2938 -1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 -1.8768 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6141 3.3695 -0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2194 3.9794 -0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3511 1.5334 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1157 -2.5410 0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9022 -0.8629 -0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 14 1 0 0 0 0 3 20 1 0 0 0 0 4 14 1 0 0 0 0 4 46 1 0 0 0 0 5 15 2 0 0 0 0 6 20 2 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 35 1 0 0 0 0 8 17 2 0 0 0 0 9 22 2 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 21 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 22 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 28 2 0 0 0 0 25 29 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > DB12720 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VYFGDLGHHBUDTQ-ZLGUVYLKSA-N/SDF?record_type=3d > CC(C)[C@]1(CC(=NO1)C1=NC=CC2=CC=CC=C12)C(=O)N[C@H]1CC(=O)O[C@]1(O)CF > InChI=1S/C21H22FN3O5/c1-12(2)20(19(27)24-16-9-17(26)29-21(16,28)11-22)10-15(25-30-20)18-14-6-4-3-5-13(14)7-8-23-18/h3-8,12,16,28H,9-11H2,1-2H3,(H,24,27)/t16-,20+,21+/m0/s1 > VYFGDLGHHBUDTQ-ZLGUVYLKSA-N > C21H22FN3O5 > 415.421 > 415.154348983 > 6 > 52 > 41.16361978608727 > 1 > 2 > 0 > 1 > (5R)-N-[(2S,3S)-2-(fluoromethyl)-2-hydroxy-5-oxooxolan-3-yl]-3-(isoquinolin-1-yl)-5-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide > 1.87 > 2.2614694306666663 > -3.76 > 0 > 4 > 0 > 12.7509167474925 > 10.293874653995863 > 2.9597290544132817 > 110.11000000000001 > 102.07609999999997 > 5 > 1 > 7.28e-02 g/l > (5R)-N-[(2S,3S)-2-(fluoromethyl)-2-hydroxy-5-oxooxolan-3-yl]-5-isopropyl-3-(isoquinolin-1-yl)-4H-1,2-oxazole-5-carboxamide > 0 $$$$