Mrv1652312081619472D          

 25 26  0  0  0  0            999 V2000
    3.8998   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709   -0.8766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419    1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1015    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159    1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870    1.5984    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870   -0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015   -1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159   -0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015   -2.1141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870   -2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159   -2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9034    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001417

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCC(=O)C1=CC=C2SC3=CC=CC=C3N(CC(C)N(C)C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2OS.ClH/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20;/h6-12,14H,5,13H2,1-4H3;1H

> <INCHI_KEY>
UGVNGSMLNPWNNA-UHFFFAOYSA-N

> <FORMULA>
C20H25ClN2OS

> <MOLECULAR_WEIGHT>
376.94

> <EXACT_MASS>
376.1376123

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.15273196428873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{10-[2-(dimethylamino)propyl]-10H-phenothiazin-2-yl}propan-1-one hydrochloride

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.545754217333334

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.642541283536723

> <JCHEM_PKA_STRONGEST_BASIC>
8.317651802144145

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
103.53459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propiomazine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001417

> <NAME>
Propiomazine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00777

> <DRUG_NAME>
Propiomazine

> <CAS_NUMBER>
1240-15-9

> <UNII>
70BO17YR03

$$$$