456199
  -OEChem-10051720463D

 37 39  0     1  0  0  0  0  0999 V2000
   -6.4666   -1.2545    0.9902 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0045   -0.9840   -0.5387 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4465    0.7086    0.7257 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312    0.9546   -0.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122    2.1523   -0.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9898   -0.0244   -0.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1947   -2.2900    0.2376 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0202   -0.2648    0.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931   -0.2172   -0.0091 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.8309   -0.1174 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0314   -1.0455    0.1005 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5046    0.9970    0.2784 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1565   -0.3590    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100    2.0693   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387    0.9805   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5320   -1.1940    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679   -0.0205    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332   -0.5228    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0099   -0.0219    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282   -0.8523   -0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141    0.8082    0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687   -0.8526   -1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546    0.8076    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6819   -0.0226   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9694   -0.3827    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070    1.2620    1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266   -1.0758    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -0.7892   -0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717    1.8894   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667    3.0509   -0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772   -2.2380    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4828    0.1997    1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758   -1.0296    0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253   -1.5009   -1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912    1.4616    1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0958   -1.5015   -1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9538    1.4643    1.0448 H   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
  4 12  1  0  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
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  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
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
M  CHG  2   7  -1  11   1
M  END
> <DATABASE_ID>
DB05154

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$