Mrv1652310201622512D          

 15 16  0  0  1  0            999 V2000
    3.1844    2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719    1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    0.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    0.9323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6773    1.7573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4620    2.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    0.9323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9499    0.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    1.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200    1.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2834    2.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403    0.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582   -0.4378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  6  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11825

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=C[C@@H]2[C@@H](C[C@]2(CN)CC(O)=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15)/t9-,10-,12-/m1/s1

> <INCHI_KEY>
FTBQORVNHOIASH-CKYFFXLPSA-N

> <FORMULA>
C12H19NO2

> <MOLECULAR_WEIGHT>
209.289

> <EXACT_MASS>
209.141578856

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.428626687153766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,5S,6S)-6-(aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetic acid

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-1.28108758764954

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.544206715499851

> <JCHEM_PKA_STRONGEST_BASIC>
9.896486843609997

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
59.0219

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,5S,6S)-6-(aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11825

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Mirogabalin

> <SYNONYMS>
Mirogabalin

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