Mrv0541 06231410182D          

 24 25  0  0  0  0            999 V2000
   -6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8578    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 13 11  1  0  0  0  0
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 21 19  1  0  0  0  0
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 23 16  1  0  0  0  0
 23 20  1  0  0  0  0
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 24 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09014

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCSC1=CC=C(C=C1)C(SCCN(C)C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H29NS2/c1-4-5-16-23-20-13-11-19(12-14-20)21(24-17-15-22(2)3)18-9-7-6-8-10-18/h6-14,21H,4-5,15-17H2,1-3H3

> <INCHI_KEY>
IZLPZXSZLLELBJ-UHFFFAOYSA-N

> <FORMULA>
C21H29NS2

> <MOLECULAR_WEIGHT>
359.592

> <EXACT_MASS>
359.174141313

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9887755928880145

> <JCHEM_AVERAGE_POLARIZABILITY>
44.41461507693505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({[4-(butylsulfanyl)phenyl](phenyl)methyl}sulfanyl)ethyl]dimethylamine

> <ALOGPS_LOGP>
5.66

> <JCHEM_LOGP>
6.132034164333334

> <ALOGPS_LOGS>
-6.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.944934327402253

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
112.78949999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.96e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyruvic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09014

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Captodiame

> <SYNONYMS>
2-[(4-butylsulfanylphenyl)-phenyl-methyl]sulfanyl-N,N-dimethylethanamine; Captodiame

> <INTERNATIONAL_BRANDS>
Covatine; Covatix; Suvren

> <SALTS>
Captodiamine hydrochloride

$$$$