Mrv1718005161813072D          

 18 17  0  0  0  0            999 V2000
   -2.4780   -3.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794   -3.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895    2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    3.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611    1.5259    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608   -1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393    2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    3.7534    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763   -2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4794    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265    0.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0437   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1898   -2.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  3  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  4  7  2  0  0  0  0
  2  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  1 12  1  0  0  0  0
  9 12  1  0  0  0  0
  5 14  1  0  0  0  0
  9 16  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002700

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN(CCCOC1=C(Cl)C=C(Cl)C=C1)CC#C

> <INCHI_IDENTIFIER>
InChI=1S/C13H15Cl2NO.ClH/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15;/h1,5-6,10H,4,7-9H2,2H3;1H

> <INCHI_KEY>
BBAZDLONIUABKI-UHFFFAOYSA-N

> <FORMULA>
C13H16Cl3NO

> <MOLECULAR_WEIGHT>
308.63

> <EXACT_MASS>
307.0297472

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
28.35383449815602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(2,4-dichlorophenoxy)propyl](methyl)(prop-2-yn-1-yl)amine hydrochloride

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
3.330351210333333

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.395408528659178

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
72.59550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clorgyline hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002700

> <NAME>
Clorgiline hydrochloride

> <DRUG_DRUGBANK_ID>
DB04017

> <DRUG_NAME>
Clorgiline

> <CAS_NUMBER>
17780-75-5

> <UNII>
H38V165133

$$$$