996
  Mrv1652305271900132D          

 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
> <DATABASE_ID>
T3D2952

> <DATABASE_NAME>
t3db

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

> <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>
UGJMXCAKCUNAIE-UHFFFAOYSA-N

> <FORMULA>
C9H17NO2

> <MOLECULAR_WEIGHT>
171.2368

> <EXACT_MASS>
171.125928793

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
18.924949589297057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.88

> <JCHEM_LOGP>
-1.2730330706628035

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.631304562358616

> <JCHEM_PKA_STRONGEST_BASIC>
9.91459783435351

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
46.328300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gabapentin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2952

> <NAME>
Gabapentin

> <CAS>
60142-96-3

> <SYNONYMS>
1-(Aminomethyl)cyclohexaneacetic acid; Aclonium; Gabapentin GR; Gabapentina; Gabapentine; Gabapentino; Gabapentinum; Gabapetin; Gralise; Neurontin; Novo-Gabapentin; Novo-Gabapentine

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Anticonvulsant; Antimanic Agent; Antiparkinson Agent; Anti-Anxiety Agent; Analgesic; Calcium Channel Blocker; Excitatory Amino Acid Antagonist; Metabolite; Synthetic Compound

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