Mrv1909 12231917242D          

 24 26  0  0  0  0            999 V2000
   -1.0716    0.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    2.4749    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  6  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  2  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 13  1  1  0  0  0  0
 14 13  1  0  0  0  0
 15 18  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18 14  1  0  0  0  0
 19  9  1  0  0  0  0
 20 15  1  0  0  0  0
 21 15  1  0  0  0  0
 22 19  1  0  0  0  0
 23 16  2  0  0  0  0
 24 23  1  0  0  0  0
  4  3  1  0  0  0  0
 17 24  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11540

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2OS/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

> <INCHI_KEY>
ZQTVCQIJTREKSP-UHFFFAOYSA-N

> <FORMULA>
C20H24N2OS

> <MOLECULAR_WEIGHT>
340.49

> <EXACT_MASS>
340.160934575

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9922881067456499

> <JCHEM_AVERAGE_POLARIZABILITY>
39.49644876277482

> <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

> <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>
DB11540

> <DRUG_GROUPS>
experimental; vet_approved

> <GENERIC_NAME>
Propiopromazine

> <SYNONYMS>
Propionpromazine; Propionylpromazine; Propionylpromazone; Propiopromazine

> <INTERNATIONAL_BRANDS>
Combelen; Combilen

> <SALTS>
Propiopromazine hydrochloride

$$$$