Mrv0541 08261312272D          

 16 15  0  0  1  0            999 V2000
   -3.2866    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    0.0275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0003    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -0.3850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  3  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 12  2  1  1  0  0  0
 12 11  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14  3  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 12 16  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT000260

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@@](C)(CC1=CC=CC=C1)N(C)CC#C

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N.ClH/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13;/h1,5-9,12H,10-11H2,2-3H3;1H/t12-;/m1./s1

> <INCHI_KEY>
IYETZZCWLLUHIJ-UTONKHPSSA-N

> <FORMULA>
C13H18ClN

> <MOLECULAR_WEIGHT>
223.742

> <EXACT_MASS>
223.112777288

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9792119112065091

> <JCHEM_AVERAGE_POLARIZABILITY>
22.48911925835482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl[(2R)-1-phenylpropan-2-yl](prop-2-yn-1-yl)amine hydrochloride

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.847961858666666

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.673062124439458

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
61.354700000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000260

> <NAME>
Selegiline hydrochloride

> <DRUG_DRUGBANK_ID>
DB01037

> <DRUG_NAME>
Selegiline

> <CAS_NUMBER>
14611-52-0

> <UNII>
6W731X367Q

$$$$