Mrv0541 08011313302D          
 
 18 19  0  0  1  0            999 V2000
   12.2919  -11.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2919  -12.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9931  -12.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356  -12.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356  -11.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9931  -10.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5605  -12.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356  -13.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5605  -13.4468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1481  -12.7044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9730  -14.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5605  -11.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3855  -12.0032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7979  -11.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7979  -12.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6229  -12.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6229  -11.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7979  -14.1481    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
 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
M  END
> <DATABASE_ID>
DB08918

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)C(=O)[C@]1(C[C@H]1CN)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/t13-,15+/m0/s1

> <INCHI_KEY>
GJJFMKBJSRMPLA-DZGCQCFKSA-N

> <FORMULA>
C15H22N2O

> <MOLECULAR_WEIGHT>
246.348

> <EXACT_MASS>
246.173213336

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.998514729354545

> <JCHEM_AVERAGE_POLARIZABILITY>
28.33919828251937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R)-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_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.827548067218556

> <JCHEM_POLAR_SURFACE_AREA>
46.33

> <JCHEM_REFRACTIVITY>
73.8095

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08918

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Levomilnacipran

> <SYNONYMS>
(1S,2R)-milnacipran; CYCLOPROPANECARBOXAMIDE, 2-(AMINOMETHYL)-N,N-DIETHYL-1-PHENYL-, (1S,2R)-; Levomilnacipran; MILNACIPRAN, (1S,2R)-

> <PRODUCTS>
Fetzima; Levomilnacipran

> <SALTS>
Levomilnacipran hydrochloride

$$$$