Mrv0541 08221314512D          

 13 12  0  0  0  0            999 V2000
   -2.9174   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740   -0.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -0.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694   -0.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549   -0.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885    0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595    0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740    0.2406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  3  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  2  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000304

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N.ClH/c1-3-9-12(2)10-11-7-5-4-6-8-11;/h1,4-8H,9-10H2,2H3;1H

> <INCHI_KEY>
BCXCABRDBBWWGY-UHFFFAOYSA-N

> <FORMULA>
C11H14ClN

> <MOLECULAR_WEIGHT>
195.689

> <EXACT_MASS>
195.08147716

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9180841566745365

> <JCHEM_AVERAGE_POLARIZABILITY>
18.736621333528944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl(methyl)(prop-2-yn-1-yl)amine hydrochloride

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.142725628999999

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.0495145861758

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
52.18090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000304

> <NAME>
Pargyline hydrochloride

> <DRUG_DRUGBANK_ID>
DB01626

> <DRUG_NAME>
Pargyline

> <CAS_NUMBER>
306-07-0

> <UNII>
W70V6I2OMY

$$$$