Mrv1902 03021923182D          

 18 19  0  0  0  0            999 V2000
    0.1122   -0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   -0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245    0.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3000   -1.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1247   -1.0696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    0.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076   -1.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514   -0.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -0.3596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414   -1.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -0.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076    1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293    0.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661   -1.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615   -0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552    1.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138    1.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430    1.7888    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  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
M  END
> <DATABASE_ID>
DB04896

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)C(=O)C1(CC1CN)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

> <INCHI_KEY>
GJJFMKBJSRMPLA-UHFFFAOYSA-N

> <FORMULA>
C15H22N2O

> <MOLECULAR_WEIGHT>
246.354

> <EXACT_MASS>
246.173213336

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.24877553728921

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.421706622999999

> <ALOGPS_LOGS>
-2.30

> <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>
73.80950000000003

> <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; investigational

> <GENERIC_NAME>
Milnacipran

> <SYNONYMS>
(+-)-Milnacipran; Midalcipran; Milnacipran; Milnacipranum

> <PRODUCTS>
Milnacipran HCl; Savella

> <INTERNATIONAL_BRANDS>
Dalcipran; Ixel; Toledomin

> <SALTS>
Milnacipran hydrochloride

$$$$