Mrv0541 08221314092D          

 25 26  0  0  0  0            999 V2000
    3.3044   -2.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0025   -1.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775   -3.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465    0.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1258    2.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1258    1.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    2.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113    2.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824    2.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    1.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113    1.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465   -2.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -2.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755   -1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4465   -1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969    2.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824    1.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755   -2.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969    1.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900   -2.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679   -0.0172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5437    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 18 12  2  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
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 21 14  2  0  0  0  0
 21 15  1  0  0  0  0
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 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
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 23 21  1  0  0  0  0
 24  4  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000245

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN(CC1=CC=C(C=C1)C(C)(C)C)CC1=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H27N.ClH/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20;/h5-15H,16-17H2,1-4H3;1H

> <INCHI_KEY>
LJBSAUIFGPSHCN-UHFFFAOYSA-N

> <FORMULA>
C23H28ClN

> <MOLECULAR_WEIGHT>
353.928

> <EXACT_MASS>
353.191027608

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9914450415002887

> <JCHEM_AVERAGE_POLARIZABILITY>
38.699596703826344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4-tert-butylphenyl)methyl](methyl)[(naphthalen-1-yl)methyl]amine hydrochloride

> <ALOGPS_LOGP>
5.85

> <JCHEM_LOGP>
6.173648727666666

> <ALOGPS_LOGS>
-6.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.064050737971925

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
104.32939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.56e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000245

> <NAME>
Butenafine hydrochloride

> <DRUG_DRUGBANK_ID>
DB01091

> <DRUG_NAME>
Butenafine

> <CAS_NUMBER>
101827-46-7

> <UNII>
R8XA2029ZI

$$$$