Mrv1652312081619462D          

 25 25  0  0  0  0            999 V2000
   -5.0311    1.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3166    1.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6021    1.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877    1.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1732    1.5297    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587    1.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442    1.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298    1.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298    0.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442   -0.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587    0.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847   -0.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847   -0.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992   -1.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992   -2.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847   -2.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298   -2.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298   -1.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992    0.2922    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136   -0.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281    0.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426   -0.1203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571    0.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426   -0.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2606    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001090

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H29NS2.ClH/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;1H

> <INCHI_KEY>
IQCZDPRPOLRNQX-UHFFFAOYSA-N

> <FORMULA>
C21H30ClNS2

> <MOLECULAR_WEIGHT>
396.05

> <EXACT_MASS>
395.15082

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
44.321715037609934

> <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 hydrochloride

> <ALOGPS_LOGP>
5.66

> <JCHEM_LOGP>
6.132034164333334

> <ALOGPS_LOGS>
-6.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.944934327402253

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
112.7895

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.96e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
captodiame hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001090

> <NAME>
Captodiamine hydrochloride

> <DRUG_DRUGBANK_ID>
DB09014

> <DRUG_NAME>
Captodiame

> <CAS_NUMBER>
904-04-1

> <UNII>
9I7N9PR9J2

$$$$