Mrv0541 09041310442D          

 24 25  0  0  0  0            999 V2000
    5.2224    0.5492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    1.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    3.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    4.2618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  9 18  1  0  0  0  0
 11 12  2  0  0  0  0
 13 19  1  0  0  0  0
 18 19  2  0  0  0  0
 20 22  3  0  0  0  0
 21 22  1  0  0  0  0
 17 21  2  0  0  0  0
 12 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01203

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C\C=C\C#CC(C)(C)C)CC1=CC(O)=C(O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H25NO2/c1-21(2,3)12-8-5-9-13-22(4)15-16-14-19(23)20(24)18-11-7-6-10-17(16)18/h5-7,9-11,14,23-24H,13,15H2,1-4H3/b9-5+

> <INCHI_KEY>
BSCJZDRHKPMNFX-WEVVVXLNSA-N

> <FORMULA>
C21H25NO2

> <MOLECULAR_WEIGHT>
323.4287

> <EXACT_MASS>
323.188529049

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9270512165152021

> <JCHEM_AVERAGE_POLARIZABILITY>
37.770806270913575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({[(2E)-6,6-dimethylhept-2-en-4-yn-1-yl](methyl)amino}methyl)naphthalene-1,2-diol

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
4.520031039684615

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.387690296632966

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.0633214159425

> <JCHEM_PKA_STRONGEST_BASIC>
8.179245310968115

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
102.037

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01203

> <NAME>
Terbinafine dihydrodiol derivative (1)

$$$$