Mrv1902 03021923192D          

 19 19  0  0  1  0            999 V2000
    3.7395    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3758    1.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    1.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881    1.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364    0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610    0.5157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410    1.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712   -0.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149    0.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6296    1.2256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778   -0.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2733    1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    2.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8656    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024   -0.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978    1.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916    2.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0502    3.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793    3.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  2  5  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  2  0  0  0  0
  3  9  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  7  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  2  0  0  0  0
 18 13  1  0  0  0  0
 19 17  1  0  0  0  0
  4  3  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000119

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCN(CC)C(=O)C1(CC1CN)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O.ClH/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12;/h5-9,13H,3-4,10-11,16H2,1-2H3;1H

> <INCHI_KEY>
XNCDYJFPRPDERF-UHFFFAOYSA-N

> <FORMULA>
C15H23ClN2O

> <MOLECULAR_WEIGHT>
282.81

> <EXACT_MASS>
282.1498911

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
28.24877553728921

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(aminomethyl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide hydrochloride

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.421706622999999

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.827548067218556

> <JCHEM_POLAR_SURFACE_AREA>
46.33

> <JCHEM_REFRACTIVITY>
73.80950000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
milnacipran

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000119

> <NAME>
Milnacipran hydrochloride

> <DRUG_DRUGBANK_ID>
DB04896

> <DRUG_NAME>
Milnacipran

> <CAS_NUMBER>
101152-94-7

> <UNII>
RNZ43O5WW5

$$$$