4380
  -OEChem-05161813013D

 32 32  0     1  0  0  0  0  0999 V2000
   -1.3202    0.6609   -2.6941 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6424   -2.0699    0.5494 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437    1.8757   -0.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093    0.0715    0.0791 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.4761    1.3682   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9318    2.4013    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726    1.9891    0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424   -0.9465   -0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.1507    1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466    0.9509    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8874    0.3147   -1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151    0.6612    1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169   -2.2661   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079   -0.6215   -0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357   -0.2749    1.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821   -0.9163    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1794   -3.3490    0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396    1.7176   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976    1.2915   -1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290    2.6289    1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090    3.3401   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    2.7713    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    1.0586    1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222   -1.0036   -1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155   -0.6899   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7002   -0.8148    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860    0.7936    2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369    0.5170    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475    1.1611    2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3351   -1.1223   -1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2013   -0.4892    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2348   -4.3092    0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 29  1  0  0  0  0
 13 17  3  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04017

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BTFHLQRNAMSNLC-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$