Mrv1902 03181917082D          

 16 17  0  0  0  0            999 V2000
    0.1121   -0.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367   -0.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5244    0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999   -1.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246   -1.0695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3045    0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075   -1.7978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513   -0.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659   -0.3595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5368   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    1.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1292    0.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3613   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551    1.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3137    1.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1429    1.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  1  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  2  0  0  0  0
  2  8  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  2  0  0  0  0
 15 11  1  0  0  0  0
 16 14  1  0  0  0  0
  3  2  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02295

> <DATABASE_NAME>
drugbank

> <SMILES>
CCNC(=O)C1(CC1CN)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2O/c1-2-15-12(16)13(8-11(13)9-14)10-6-4-3-5-7-10/h3-7,11H,2,8-9,14H2,1H3,(H,15,16)

> <INCHI_KEY>
UVKUMJGXPDEXSQ-UHFFFAOYSA-N

> <FORMULA>
C13H18N2O

> <MOLECULAR_WEIGHT>
218.3

> <EXACT_MASS>
218.141913208

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.65429335680945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(aminomethyl)-N-ethyl-1-phenylcyclopropane-1-carboxamide

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
0.8412226026666658

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.917966418086408

> <JCHEM_PKA_STRONGEST_BASIC>
9.827551486642262

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
64.16420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(aminomethyl)-N-ethyl-1-phenylcyclopropane-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02295

> <NAME>
N-Desethyl milnacipran

> <UNII>
WHM9921F76

$$$$