Mrv0541 02231217012D          

 28 31  0  0  1  0            999 V2000
   -2.6462   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -2.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8837   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -2.1269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8212   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -2.1269    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  4  0  0  0  0
 17 18  4  0  0  0  0
 18 19  4  0  0  0  0
 19 20  4  0  0  0  0
 20 21  1  0  0  0  0
 20 22  4  0  0  0  0
 22 23  4  0  0  0  0
 23 24  4  0  0  0  0
 18 24  4  0  0  0  0
 24 25  4  0  0  0  0
 16 25  4  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  CHG  2  15  -1  28   1
M  END
> <DATABASE_ID>
DB03555

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1CCCC[C@H]1OC1=CC=CC(c2nc3cc(F)c(cc3n2)C(N)=[NH2+])=C1[O-]

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.09201096468195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
381.172679173

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H22FN4O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{5-[amino(iminiumyl)methyl]-6-fluoro-1,3-benzodiazol-2-yl}-6-{[(1R,2R)-2-methylcyclohexyl]oxy}benzen-1-olate

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
4.083969693559265

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MASS>
381.4234

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.965326457958344

> <JCHEM_PKA_STRONGEST_BASIC>
8.357149293058708

> <JCHEM_POLAR_SURFACE_AREA>
109.68

> <JCHEM_REFRACTIVITY>
136.66570000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{5-[amino(iminio)methyl]-6-fluoro-1,3-benzodiazol-2-yl}-6-{[(1R,2R)-2-methylcyclohexyl]oxy}benzenolate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03555

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_11092

$$$$