Mrv0541 08221314112D          

 22 23  0  0  0  0            999 V2000
   -3.3342   -0.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197    0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -2.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   -1.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -1.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   -0.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053   -0.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -0.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526   -0.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    2.1018    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197   -0.3732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -0.3732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    0.4518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6209    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 11  5  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14  6  2  0  0  0  0
 15 12  1  0  0  0  0
 16  7  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 17 15  2  0  0  0  0
 18 13  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000026

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H19ClN2S.ClH/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20;/h3-4,6-9,12H,5,10-11H2,1-2H3;1H

> <INCHI_KEY>
FBSMERQALIEGJT-UHFFFAOYSA-N

> <FORMULA>
C17H20Cl2N2S

> <MOLECULAR_WEIGHT>
355.325

> <EXACT_MASS>
354.072424754

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9936864650560137

> <JCHEM_AVERAGE_POLARIZABILITY>
35.42333777323237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(2-chloro-10H-phenothiazin-10-yl)propyl]dimethylamine hydrochloride

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
4.535000242333334

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.196976785801306

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
93.75629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000026

> <NAME>
Chlorpromazine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00477

> <DRUG_NAME>
Chlorpromazine

> <CAS_NUMBER>
69-09-0

> <UNII>
9WP59609J6

$$$$