Mrv0541 02231218062D          

 25 27  0  0  1  0            999 V2000
    1.6500    0.4678    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.1658    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.5948    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2946   -1.4842    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.2946   -0.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5756   -1.4336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8821   -0.7697    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.3572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0804    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5756   -0.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
 12  4  1  1  0  0  0
  4 17  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  CHG  2   7  -1  11   1
M  END
> <DATABASE_ID>
DB05154

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-][N+](=O)C1=CN2C[C@@H](COC2=N1)OCC1=CC=C(OC(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11H,5,7-8H2/t11-/m0/s1

> <INCHI_KEY>
ZLHZLMOSPGACSZ-NSHDSACASA-N

> <FORMULA>
C14H12F3N3O5

> <MOLECULAR_WEIGHT>
359.2574

> <EXACT_MASS>
359.072905124

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.647424962197982e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
30.198103443445497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S)-2-nitro-6-{[4-(trifluoromethoxy)phenyl]methoxy}-5H,6H,7H-imidazo[2,1-b][1,3]oxazine

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
4.136323639333333

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5766851214740043

> <JCHEM_POLAR_SURFACE_AREA>
88.65

> <JCHEM_REFRACTIVITY>
72.9076

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05154

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pretomanid

> <SYNONYMS>
Pretomanid

> <PRODUCTS>
Pretomanid; Pretomanid Fgk

$$$$