BHM Mrv0541 02241213262D 21 21 0 0 0 0 999 V2000 -3.1493 -0.8347 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.4348 -1.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7203 -0.8347 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3078 -1.5492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1328 -0.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0059 -0.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0059 0.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2914 -0.8347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4231 -0.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4231 0.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1376 -0.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8520 -0.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8520 0.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5665 0.8153 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5665 1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2810 0.4028 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1376 0.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1376 1.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1376 2.4653 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9626 1.6403 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3126 1.6403 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 6 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 M CHG 2 14 1 16 -1 M END >
DB07454 >
drugbank >
C[C@](O)(CBr)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F >
InChI=1S/C11H10BrF3N2O4/c1-10(19,5-12)9(18)16-6-2-3-8(17(20)21)7(4-6)11(13,14)15/h2-4,19H,5H2,1H3,(H,16,18)/t10-/m0/s1 >
QDSWNDMHSBZXKX-JTQLQIEISA-N >
C11H10BrF3N2O4 >
371.107 >
369.97760408 >
4 >
31 >
-2.3781690742992126e-05 >
27.069596680291397 >
1 >
2 >
0 >
1 >
(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide >
2.82 >
2.7062480886666664 >
-4.96 >
0 >
0 >
1 >
0 >
13.12957266205765 >
11.642337188723008>
-4.008124494602969 >
92.47 >
71.70280000000004 >
5 >
1 >
4.10e-03 g/l >
tetrahydrofolic acid >
0 >
DB07454 >
experimental >
(R)-3-BROMO-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE $$$$