1556
  Mrv0541 02231215332D          

 12 12  0  0  0  0            999 V2000
    2.3645   -2.3183    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    2.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01556

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
ZCKAMNXUHHNZLN-UHFFFAOYSA-N

> <FORMULA>
C10H14ClN

> <MOLECULAR_WEIGHT>
183.678

> <EXACT_MASS>
183.08147716

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9994209735227751

> <JCHEM_AVERAGE_POLARIZABILITY>
20.194532708780955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <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>
10.237050035938479

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
53.14820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01556

> <DRUG_GROUPS>
illicit; withdrawn

> <GENERIC_NAME>
Chlorphentermine

> <SYNONYMS>
4-Chloro-a,a-dimethylbenzeneethanamine; 4-Chloro-a,a-dimethylphenethylamine; a,a-Dimethyl-p-chlorophenethylamine; Chlorphentermine; Chlorphenterminum; Clorfentermina

> <INTERNATIONAL_BRANDS>
Apsedon; Desopimon; Lucofen

> <SALTS>
Chlorphentermine hydrochloride

$$$$