Mrv1902 03181917182D          

 21 22  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   -1.7979    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
    2.3660   -0.3595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5413   -1.7841    0.0000 C   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
   -2.3660   -1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614   -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    1.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1429    1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802   -0.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7591   -0.3736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946    0.5328    0.0000 O   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
 10  5  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  6  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  2  0  0  0  0
 17 12  1  0  0  0  0
 18 16  1  0  0  0  0
  3  2  1  0  0  0  0
 17 18  2  0  0  0  0
  9  8  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02300

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)C(=O)C1(CC1CNC(O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H22N2O3/c1-3-18(4-2)14(19)16(12-8-6-5-7-9-12)10-13(16)11-17-15(20)21/h5-9,13,17H,3-4,10-11H2,1-2H3,(H,20,21)

> <INCHI_KEY>
WPUQFLWORYOJDZ-UHFFFAOYSA-N

> <FORMULA>
C16H22N2O3

> <MOLECULAR_WEIGHT>
290.363

> <EXACT_MASS>
290.163042576

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.46214544988091

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[2-(diethylcarbamoyl)-2-phenylcyclopropyl]methyl}carbamic acid

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
1.7139503059999988

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.304057512716235

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3367676163773365

> <JCHEM_POLAR_SURFACE_AREA>
69.64000000000001

> <JCHEM_REFRACTIVITY>
80.10780000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02300

> <NAME>
Milnacipran carbamic acid

$$$$