Mrv1909 12231917262D          

 25 26  0  0  0  0            999 V2000
    1.4388   -0.9599    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1993    1.3578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150    1.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1993    3.0079    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5150    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9139    1.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9139    2.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295    1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9439    1.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585    1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295    3.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9439    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585    0.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1993    0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9139    0.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283   -1.1172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284    1.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284    3.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9139   -0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3731    1.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3429   -0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875    1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3429    1.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3429    2.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  7  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 14  2  1  0  0  0  0
 15 14  1  0  0  0  0
 16 19  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19 15  1  0  0  0  0
 20 10  1  0  0  0  0
 21 16  1  0  0  0  0
 22 16  1  0  0  0  0
 23 20  1  0  0  0  0
 24 17  2  0  0  0  0
 25 24  1  0  0  0  0
  5  4  1  0  0  0  0
 18 25  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001697

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCC(=O)C1=CC=C2SC3=C(C=CC=C3)N(CCCN(C)C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2OS.ClH/c1-4-18(23)15-10-11-20-17(14-15)22(13-7-12-21(2)3)16-8-5-6-9-19(16)24-20;/h5-6,8-11,14H,4,7,12-13H2,1-3H3;1H

> <INCHI_KEY>
ZFWVWZODBGTOIL-UHFFFAOYSA-N

> <FORMULA>
C20H25ClN2OS

> <MOLECULAR_WEIGHT>
376.94

> <EXACT_MASS>
376.1376123

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9922881067456499

> <JCHEM_AVERAGE_POLARIZABILITY>
39.49644876283973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{10-[3-(dimethylamino)propyl]-10H-phenothiazin-2-yl}propan-1-one hydrochloride

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
4.189138931666667

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.76287943792935

> <JCHEM_PKA_STRONGEST_BASIC>
9.109476776635578

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
103.98120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8-trien-12-yl]butan-1-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001697

> <NAME>
Propiopromazine hydrochloride

> <DRUG_DRUGBANK_ID>
DB11540

> <DRUG_NAME>
Propiopromazine

> <CAS_NUMBER>
7681-67-6

> <UNII>
U0BND6SD2I

$$$$