Mrv1652306031609482D          

 23 25  0  0  0  0            999 V2000
   -1.5395    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    5.8559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    4.4270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    5.8559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16  8  2  0  0  0  0
 17 14  1  0  0  0  0
 18  9  2  0  0  0  0
 18 16  1  0  0  0  0
 19 11  1  0  0  0  0
 19 17  2  0  0  0  0
 20 15  1  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13382

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H23ClN2S/c1-3-21(4-2)12-7-13-22-16-8-5-6-9-18(16)23-19-11-10-15(20)14-17(19)22/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3

> <INCHI_KEY>
DBOUGBAQLIXZLV-UHFFFAOYSA-N

> <FORMULA>
C19H23ClN2S

> <MOLECULAR_WEIGHT>
346.92

> <EXACT_MASS>
346.1270476

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.475220010847664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(2-chloro-10H-phenothiazin-10-yl)propyl]diethylamine

> <ALOGPS_LOGP>
6.17

> <JCHEM_LOGP>
5.248616151666666

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.73760955062837

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
103.25349999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorproethazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13382

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Chlorproethazine

> <SYNONYMS>
Chlorproethazine

$$$$