Mrv2304 09012319492D          

 19 20  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
   16.2236  -13.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0486  -13.0712    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
   11.9804  -11.1234    0.0000 O   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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1  2  2  0  0  0  0
 14 17  1  0  0  0  0
  2  3  1  0  0  0  0
 11 18  1  0  0  0  0
  8  9  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03703

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O2/c1-3-17(4-2)14(19)15(9-12(15)10-16)11-5-7-13(18)8-6-11/h5-8,12,18H,3-4,9-10,16H2,1-2H3/t12-,15+/m0/s1

> <INCHI_KEY>
YZQJHHNWTXAROY-SWLSCSKDSA-N

> <FORMULA>
C15H22N2O2

> <MOLECULAR_WEIGHT>
262.353

> <EXACT_MASS>
262.168127956

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9999723482231766

> <JCHEM_AVERAGE_POLARIZABILITY>
29.33004871709425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R)-2-(aminomethyl)-N,N-diethyl-1-(4-hydroxyphenyl)cyclopropane-1-carboxamide

> <JCHEM_LOGP>
0.3657851228039372

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.325648520196847

> <JCHEM_PKA_STRONGEST_BASIC>
9.991759978258735

> <JCHEM_POLAR_SURFACE_AREA>
66.56

> <JCHEM_REFRACTIVITY>
75.7904

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R)-2-(aminomethyl)-N,N-diethyl-1-(4-hydroxyphenyl)cyclopropane-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03703

> <NAME>
p-Hydroxy-levomilnacipran

$$$$