MLG
  Mrv0541 02231217212D          

 17 17  0  0  0  0            999 V2000
   -1.9619   -0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763   -1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908   -0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1053   -1.3723    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908   -0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763    0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763    1.1027    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9619   -0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2474    0.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816    0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329   -0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960   -0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105    0.2777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105    1.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -0.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394    0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539    0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
> <DATABASE_ID>
DB04017

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CCCOC1=CC=C(Cl)C=C1Cl)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>
InChIKey=BTFHLQRNAMSNLC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.351271571215335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
271.053069521

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H15Cl2NO

> <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_MASS>
272.17

> <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>
[3-(2,4-dichlorophenoxy)propyl](methyl)prop-2-yn-1-ylamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04017

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Methyl-N-Propargyl-3-(2,4-Dichlorophenoxy)Propylamine

$$$$