Mrv0541 08221313392D          

 14 15  0  0  0  0            999 V2000
   -1.0926   -2.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634   -1.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420   -0.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990   -0.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9065   -0.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649    1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0342    1.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0342    0.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571   -1.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860   -0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496    1.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496    0.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5191    1.1497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000817

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC1=CC=C(C=C1)C12CC1CNC2

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N.ClH/c1-9-2-4-10(5-3-9)12-6-11(12)7-13-8-12;/h2-5,11,13H,6-8H2,1H3;1H

> <INCHI_KEY>
OTZOPAFTLUOBOM-UHFFFAOYSA-N

> <FORMULA>
C12H16ClN

> <MOLECULAR_WEIGHT>
209.715

> <EXACT_MASS>
209.097127224

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9997515463347496

> <JCHEM_AVERAGE_POLARIZABILITY>
20.60468353692703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane hydrochloride

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.0597962919999997

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.604646676588363

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
54.3087

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000817

> <NAME>
Bicifadine hydrochloride

> <DRUG_DRUGBANK_ID>
DB04889

> <DRUG_NAME>
Bicifadine

> <CAS_NUMBER>
66504-75-4

> <UNII>
OE6G20P68T

$$$$