Mrv1718005161813012D          

 17 17  0  0  0  0            999 V2000
   -1.7189   -3.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202   -3.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    3.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202    1.5259    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017   -1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802    2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    3.7534    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172   -2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325    0.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2829    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307   -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 13  1  0  0  0  0
  9 15  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04017

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H15Cl2NO/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

> <INCHI_KEY>
BTFHLQRNAMSNLC-UHFFFAOYSA-N

> <FORMULA>
C13H15Cl2NO

> <MOLECULAR_WEIGHT>
272.17

> <EXACT_MASS>
271.053069521

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
28.351271571204677

> <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

> <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>
8.395408528659175

> <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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04017

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02182; DB14032

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Clorgiline

> <SYNONYMS>
Clorgilina; Clorgiline; Clorgilinum; Clorgyline

> <SALTS>
Clorgiline hydrochloride

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