Mrv2304 09012319472D          

 16 17  0  0  1  0            999 V2000
   12.7176  -11.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7176  -12.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4188  -12.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1613  -12.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1613  -11.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4188  -11.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9862  -12.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1613  -13.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9862  -13.8136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5738  -13.0712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3987  -14.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9862  -11.5450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8112  -12.3700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2236  -11.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0486  -11.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2236  -14.5149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  1  0  0  0  0
 10  9  1  0  0  0  0
  3  4  2  0  0  0  0
  9 11  1  6  0  0  0
 10  4  1  1  0  0  0
 10  7  1  6  0  0  0
  4  5  1  0  0  0  0
  7 12  2  0  0  0  0
  5  6  2  0  0  0  0
  7 13  1  0  0  0  0
  6  1  1  0  0  0  0
 13 14  1  0  0  0  0
  1  2  2  0  0  0  0
 14 15  1  0  0  0  0
  2  3  1  0  0  0  0
 11 16  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03702

> <DATABASE_NAME>
drugbank

> <SMILES>
CCNC(=O)[C@]1(C[C@H]1CN)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)/t11-,13+/m0/s1

> <INCHI_KEY>
UVKUMJGXPDEXSQ-WCQYABFASA-N

> <FORMULA>
C13H18N2O

> <MOLECULAR_WEIGHT>
218.3

> <EXACT_MASS>
218.141913208

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9997488742879916

> <JCHEM_AVERAGE_POLARIZABILITY>
24.70066424684071

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
0.8412226026666658

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.917966421426737

> <JCHEM_PKA_STRONGEST_BASIC>
9.827551747884861

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
64.16420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03702

> <NAME>
N-desethyl levomilnacipran

$$$$