Mrv1652307091705552D          

 30 33  0  0  0  0            999 V2000
   -1.4039    1.0107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043    1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4039    2.6702    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043    2.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178    1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178    2.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    1.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048   -1.4352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135   -2.2505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135    1.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    2.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    2.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135    0.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4039    0.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135   -1.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048   -2.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187   -1.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187   -2.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043   -0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043   -1.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8414    1.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371   -2.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8414    2.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554   -2.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371    1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463   -2.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463    1.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5554    1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5554    2.2504    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 21  1  0  0  0  0
 10 19  1  0  0  0  0
 11  8  1  0  0  0  0
 12  4  2  0  0  0  0
 13  8  2  0  0  0  0
 14 11  2  0  0  0  0
 15  1  1  0  0  0  0
 16 18  1  0  0  0  0
 17  9  1  0  0  0  0
 18  9  1  0  0  0  0
 19 17  1  0  0  0  0
 20 15  1  0  0  0  0
 21 20  1  0  0  0  0
 22  5  1  0  0  0  0
 23 10  1  0  0  0  0
 24  6  1  0  0  0  0
 25 27  1  0  0  0  0
 26 11  1  0  0  0  0
 27 23  1  0  0  0  0
 28 26  1  0  0  0  0
 29 22  2  0  0  0  0
 30 24  2  0  0  0  0
  4  3  1  0  0  0  0
 29 30  1  0  0  0  0
 12 13  1  0  0  0  0
 16 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01038

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(=O)C1=CC=C2SC3=C(C=CC=C3)N(CCCN3CCN(CCO)CC3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3

> <INCHI_KEY>
XZSMZRXAEFNJCU-UHFFFAOYSA-N

> <FORMULA>
C24H31N3O2S

> <MOLECULAR_WEIGHT>
425.59

> <EXACT_MASS>
425.213698424

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
49.224111231309145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-10H-phenothiazin-2-yl)propan-1-one

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
3.3461564986666668

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.680092498664305

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.556012646634006

> <JCHEM_PKA_STRONGEST_BASIC>
7.666166146203319

> <JCHEM_POLAR_SURFACE_AREA>
47.019999999999996

> <JCHEM_REFRACTIVITY>
126.3236

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carphenazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01038

> <SECONDARY_ACCESSION_NUMBERS>
APRD00848

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Carphenazine

> <SYNONYMS>
Carfenazina; Carfenazine; Carfénazine; Carfenazinum; Carphenazine

> <INTERNATIONAL_BRANDS>
Proketazin; Proketazine

> <SALTS>
Carphenazine maleate

$$$$