Mrv0541 08061321032D          

 22 23  0  0  1  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
  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
M  END
> <DATABASE_ID>
DB00857

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+

> <INCHI_KEY>
InChIKey=DOMXUEMWDBAQBQ-WEVVVXLNSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
35.82671244521646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
291.198699805

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H25N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2E)-6,6-dimethylhept-2-en-4-yn-1-yl](methyl)(naphthalen-1-ylmethyl)amine

> <ALOGPS_LOGP>
5.51

> <JCHEM_LOGP>
5.527483033666666

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MASS>
291.4299

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.943206802624116

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
98.07520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.38e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
terbinafine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00857

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Terbinafine

> <BRANDS>
Lamisil; Terbinex

> <SALTS>
Terbinafine Hydrochloride

$$$$