Mrv0541 08221314522D          

 12 11  0  0  0  0            999 V2000
   -1.1042    1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -1.7625    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   -1.3500    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
   -0.3897   -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
    0.3248   -0.1125    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
    0.0228    1.8395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000138

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N.ClH/c1-10(2,11)8-9-6-4-3-5-7-9;/h3-7H,8,11H2,1-2H3;1H

> <INCHI_KEY>
NCAIGTHBQTXTLR-UHFFFAOYSA-N

> <FORMULA>
C10H16ClN

> <MOLECULAR_WEIGHT>
185.694

> <EXACT_MASS>
185.097127224

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9994360491377374

> <JCHEM_AVERAGE_POLARIZABILITY>
17.841839649617263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-1-phenylpropan-2-amine hydrochloride

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
2.0848271499999997

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.248513745149388

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
48.3434

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000138

> <NAME>
Phentermine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00191

> <DRUG_NAME>
Phentermine

> <CAS_NUMBER>
1197-21-3

> <UNII>
0K2I505OTV

$$$$