996
  Mrv0541 02231215102D          

 12 12  0  0  0  0            999 V2000
    4.7934    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934    0.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8578   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8578   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00996

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Gabapentin

> <SYNONYMS>
Gabapentin GR; Gabapentine [INN-French]; Gabapentino [INN-Spanish]; Gabapentino [Spanish]; Gabapentinum [INN-Latin]; Gabapetin

> <BRANDS>
Aclonium; Neurontin; Novo-Gabapentin

> <CHEMICAL_FORMULA>
C9H17NO2

> <MOLECULAR_WEIGHT>
171.2368

> <EXACT_MASS>
171.125928793

> <IUPAC_NAME>
2-[1-(aminomethyl)cyclohexyl]acetic acid

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)

> <INCHI_KEY>
InChIKey=UGJMXCAKCUNAIE-UHFFFAOYSA-N

> <SMILES>
NCC1(CC(O)=O)CCCCC1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
2

> <ALOGPS_LOGP>
-1.9

> <JCHEM_LOGP>
-1.3

> <ALOGPS_LOGS>
-1.6

> <JCHEM_POLARIZABILITY>
18.92

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
46.33

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <ALOGPS_SOLUBILITY>
4.34e+00 g/l

$$$$