5287785
  -OEChem-10051721023D

 31 31  0     1  0  0  0  0  0999 V2000
    4.7036   -0.0938    2.4604 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973   -2.7775   -0.0088 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7447   -1.4453    1.1632 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8619   -1.4106   -1.0079 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2849    0.6122   -0.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    1.7270   -0.2948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8261    2.5675    0.1224 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.4980    0.4777    0.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625   -0.3102   -0.2427 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5863    1.3373    0.0951 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2034   -0.3102   -0.3866 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8928    0.4978   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    0.0996   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4717   -1.1747    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -1.1871   -1.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191   -0.4561   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868   -0.8603   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2352    0.9021    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1134    1.4519   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190    1.8561   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9845   -1.5034    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4143   -1.7236    0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642   -1.8786    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.6096   -1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868   -2.0138   -1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9471   -0.5946   -2.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9005   -1.3176   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278   -1.9155   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390    2.2505   -0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253    2.9233   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1741    1.0871   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  CHG  2   7  -1  10   1
M  END
> <DATABASE_ID>
DB07454

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QDSWNDMHSBZXKX-JTQLQIEISA-N/SDF?record_type=3d

> <SMILES>
C[C@](O)(CBr)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
QDSWNDMHSBZXKX-JTQLQIEISA-N

> <FORMULA>
C11H10BrF3N2O4

> <MOLECULAR_WEIGHT>
371.107

> <EXACT_MASS>
369.97760408

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.3781690742992126e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
27.069596680291397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.7062480886666664

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.12957266205765

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.642337188723008

> <JCHEM_PKA_STRONGEST_BASIC>
-4.008124494602969

> <JCHEM_POLAR_SURFACE_AREA>
92.47

> <JCHEM_REFRACTIVITY>
71.70280000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$