Mrv0541 08221314492D          

 25 26  0  0  0  0            999 V2000
    0.4168    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2747   -2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2747   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1556    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1556    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457   -2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -0.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -2.3375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312   -0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  8  2  0  0  0  0
 12  5  1  0  0  0  0
 13  7  2  0  0  0  0
 14  7  1  0  0  0  0
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 16  8  1  0  0  0  0
 18  9  2  0  0  0  0
 18 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  2  0  0  0  0
 20 17  1  0  0  0  0
 21 15  2  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  1  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 24  8  1  0  0  0  0
 25 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000677

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H]\C(CN(C)CC1=CC=CC2=CC=CC=C12)=C(\[H])C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21N.ClH/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20;/h2-15H,16-17H2,1H3;1H/b11-8+;

> <INCHI_KEY>
OLUNPKFOFGZHRT-YGCVIUNWSA-N

> <FORMULA>
C21H22ClN

> <MOLECULAR_WEIGHT>
323.859

> <EXACT_MASS>
323.144077416

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9899035856823123

> <JCHEM_AVERAGE_POLARIZABILITY>
34.3803510415965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl[(naphthalen-1-yl)methyl][(2E)-3-phenylprop-2-en-1-yl]amine hydrochloride

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
5.238508130333333

> <ALOGPS_LOGS>
-6.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.991425733353172

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
95.98209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000677

> <NAME>
Naftifine Hydrochloride

> <DRUG_DRUGBANK_ID>
DB00735

> <DRUG_NAME>
Naftifine

> <CAS_NUMBER>
65473-14-5

> <UNII>
25UR9N9041

$$$$