Mrv1718010261720032D          

 65 69  0  0  0  0            999 V2000
   -0.5837   -1.4124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 N   0  0  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
    2.6378    0.9521    0.0000 H   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 H   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
    4.0668   -1.5229    0.0000 O   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
    2.6378   -2.3479    0.0000 H   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
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857   -1.9411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396   -2.6655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -2.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360   -1.8257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948   -3.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -3.2594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399   -3.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919   -4.6024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -4.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -4.9454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 H   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
    0.2413    0.0165    0.0000 H   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
   -2.0980   -0.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -0.8071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584    1.1013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584    0.3607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    1.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319    2.6133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    2.9835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3355    1.7066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942    1.3363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    2.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    3.5889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    5.0178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    5.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    5.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9462    5.0178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    4.1928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    5.0178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    3.5889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    1.8988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357    2.2691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413    0.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591    1.3630    0.0000 H   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
 50 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 45 58  1  0  0  0  0
 58 59  1  0  0  0  0
 38 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 60 63  1  0  0  0  0
 30 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01618

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(C1=NC2=C([H])C([H])=C(O)C([H])=C2N1C([H])([H])C1=C([H])C([H])=C(F)C([H])=C1[H])C1([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C2=C([H])C([H])=C(OC([H])([H])[H])C([H])=C2[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H31FN4O2/c1-35-25-9-4-20(5-10-25)12-15-32-16-13-23(14-17-32)30-28-31-26-11-8-24(34)18-27(26)33(28)19-21-2-6-22(29)7-3-21/h2-11,18,23,34H,12-17,19H2,1H3,(H,30,31)

> <INCHI_KEY>
GJJYAIIDIMCSIM-UHFFFAOYSA-N

> <FORMULA>
C28H31FN4O2

> <MOLECULAR_WEIGHT>
474.58

> <EXACT_MASS>
474.243104417

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
52.07736059702192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(4-fluorophenyl)methyl]-2-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}amino)-1H-1,3-benzodiazol-6-ol

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
4.741844865395655

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.449692959762242

> <JCHEM_PKA_STRONGEST_BASIC>
8.643481859850166

> <JCHEM_POLAR_SURFACE_AREA>
62.55000000000001

> <JCHEM_REFRACTIVITY>
137.6241

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4-fluorophenyl)methyl]-2-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}amino)-1,3-benzodiazol-5-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01618

> <NAME>
6-Hydroxyastemizole

$$$$