Mrv0541 08221314172D          

 23 24  0  0  0  0            999 V2000
   -3.2476   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5331   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    2.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187   -0.5250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -0.1125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537    0.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 15  3  1  0  0  0  0
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 16 10  2  0  0  0  0
 17 11  2  0  0  0  0
 18 12  2  0  0  0  0
 18 16  1  0  0  0  0
 19 13  2  0  0  0  0
 19 17  1  0  0  0  0
 20  4  1  0  0  0  0
 20  5  1  0  0  0  0
 20 15  1  0  0  0  0
 21 14  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000813

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCN(CC)C(C)CN1C2=CC=CC=C2SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2S.ClH/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21;/h6-13,15H,4-5,14H2,1-3H3;1H

> <INCHI_KEY>
VXPCQISYVPFYRK-UHFFFAOYSA-N

> <FORMULA>
C19H25ClN2S

> <MOLECULAR_WEIGHT>
348.933

> <EXACT_MASS>
348.142697207

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9974995942069923

> <JCHEM_AVERAGE_POLARIZABILITY>
36.239833989013405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethyl[1-(10H-phenothiazin-10-yl)propan-2-yl]amine hydrochloride

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
5.001186761000001

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.600902231194752

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
98.00209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000813

> <NAME>
Ethopropazine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00392

> <DRUG_NAME>
Profenamine

> <CAS_NUMBER>
1094-08-2

> <UNII>
O00T1I1VRN

$$$$