Mrv0541 08221314112D          

 13 12  0  0  0  0            999 V2000
   -1.1312   -1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043   -2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    2.3719    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293   -0.6262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000815

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(C)(N)CC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14ClN.ClH/c1-10(2,12)7-8-3-5-9(11)6-4-8;/h3-6H,7,12H2,1-2H3;1H

> <INCHI_KEY>
WEJDYJKJPUPMLH-UHFFFAOYSA-N

> <FORMULA>
C10H15Cl2N

> <MOLECULAR_WEIGHT>
220.139

> <EXACT_MASS>
219.058154899

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9994209735227751

> <JCHEM_AVERAGE_POLARIZABILITY>
20.125314582178895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-chlorophenyl)-2-methylpropan-2-amine hydrochloride

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.688871826333333

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.237050035938482

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
53.1482

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000815

> <NAME>
Chlorphentermine hydrochloride

> <DRUG_DRUGBANK_ID>
DB01556

> <DRUG_NAME>
Chlorphentermine

> <CAS_NUMBER>
151-06-4

> <UNII>
RL11HOJ7DM

$$$$