1527
  Mrv0541 02231215322D          

 12 12  0  0  0  0            999 V2000
    1.6500   -0.2558    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.3943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    1.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    0.2673    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
    2.3645   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6683    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
    3.7935   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01527

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(N)CC1=CC=CC=C1Cl

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

> <INCHI_KEY>
HXCXASJHZQXCKK-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>
0.9993158848089432

> <JCHEM_AVERAGE_POLARIZABILITY>
19.860647881343763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.67

> <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>
10.16457355665561

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
53.14820000000002

> <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>
DB01527

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Clortermine

> <SYNONYMS>
Clortermine

> <INTERNATIONAL_BRANDS>
Voranil

$$$$