Mrv0541 08221314242D          

 22 24  0  0  0  0            999 V2000
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    2.5508    0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361    0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5508    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363    1.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216    1.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608   -0.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128   -1.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3934   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074   -0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071   -1.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218    0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071    0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003   -2.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074    0.0095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074    1.6595    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 11 10  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
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 19  1  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
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 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000486

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN1CCC(CN2C3=CC=CC=C3SC3=CC=CC=C23)C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2S.ClH/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20;/h2-9,14H,10-13H2,1H3;1H

> <INCHI_KEY>
IEISBKIVLDXSMZ-UHFFFAOYSA-N

> <FORMULA>
C18H21ClN2S

> <MOLECULAR_WEIGHT>
332.891

> <EXACT_MASS>
332.111397079

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9846869005568211

> <JCHEM_AVERAGE_POLARIZABILITY>
33.44626886829303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-[(1-methylpyrrolidin-3-yl)methyl]-10H-phenothiazine hydrochloride

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
3.936746242333333

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.80823505727767

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
91.63629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000486

> <NAME>
Methdilazine Hydrochloride

> <DRUG_DRUGBANK_ID>
DB00902

> <DRUG_NAME>
Methdilazine

> <CAS_NUMBER>
1229-35-2

> <UNII>
T0GSO02UEZ

$$$$