Mrv0541 02231218002D          

 18 19  0  0  1  0            999 V2000
    3.7935    1.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.9578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9205    0.7202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3330    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04896

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O/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/t13-,15+/m1/s1

> <INCHI_KEY>
InChIKey=GJJFMKBJSRMPLA-HIFRSBDPSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.027975637873595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
246.173213336

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H22N2O

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.421706622999999

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MASS>
246.348

> <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>
73.80950000000001

> <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>
DB04896

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Milnacipran

> <SYNONYMS>
Milnacipranum

> <BRANDS>
Dalcipran ; Ixel; Savella ; Toledomin

> <SALTS>
Milnacipran Hydrochloride 

$$$$