Mrv0541 08261312302D          

 25 25  0  0  0  0            999 V2000
    3.3937   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918   -2.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668   -3.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6793   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6330    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -2.2687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  9  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  3  0  0  0  0
 16  9  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 19 17  1  0  0  0  0
 20 14  2  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
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 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 15  1  0  0  0  0
 22  4  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 24  5  1  0  0  0  0
 25  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000470

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H]\C(CN(C)CC1=CC=CC2=CC=CC=C12)=C(\[H])C#CC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N.ClH/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;1H/b9-5+;

> <INCHI_KEY>
BWMISRWJRUSYEX-SZKNIZGXSA-N

> <FORMULA>
C21H26ClN

> <MOLECULAR_WEIGHT>
327.891

> <EXACT_MASS>
327.175377544

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9863381650189836

> <JCHEM_AVERAGE_POLARIZABILITY>
35.71486595036959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.51

> <JCHEM_LOGP>
5.527483033666666

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.858516802624113

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
98.0752

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.38e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000470

> <NAME>
Terbinafine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00857

> <DRUG_NAME>
Terbinafine

> <CAS_NUMBER>
78628-80-5

> <UNII>
012C11ZU6G

$$$$