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
> <DATABASE_ID>
DB00996

> <DATABASE_NAME>
drugbank

> <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_NEUTRAL_MICROSPECIES_CHARGE>
0.007248837103369432

> <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_NEUTRAL_CHARGE>
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>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00996

> <SECONDARY_ACCESSION_NUMBERS>
APRD00015

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Gabapentin

> <SYNONYMS>
1-(Aminomethyl)cyclohexaneacetic acid; Gabapentin; Gabapentina; Gabapentine; Gabapentino; Gabapentinum

> <PRODUCTS>
ACTIVE-PAC with Gabapentin; Act Gabapentin; Ag-gabapentin; Apo-gabapentin; Apo-gabapentin Tablets; Auro-gabapentin; Auro-gabapentin Tablets; Bci Gabapentin; Bio-gabapentin; Cyclo/Gaba 10/300 Pack; Dipentocaine Topical Cream Compounding Kit; Dom-gabapentin; Fanatrex; GPL Pak; Gaba 300-EZS; Gabacaine; Gabapal; Gabapentin; Gabapentin Capsules; Gabapentin Capsules USP; Gabapentin Kit; Gabapentin Tablets USP; Gapeam Budibac; Gd-gabapentin; Gln-gabapentin; Gralise; Gralise Starter Pack; Innoprax-5; Ipg-gabapentin; Jamp Gabapentin Capsules; Jamp-gabapentin; Jamp-gabapentin Tablets; Lido GB-300; Lidotin; Lipritin; Lipritin II; Mar-gabapentin; Mar-gabapentin Tabs; Mint-gabapentin; Mylan-gabapentin; Neurontin; Ntp-gabapentin; Nu-gabapentin Capsules; PHL-gabapentin; PMS-gabapentin; Pendo-gabapentin; Pentican; Prilopentin; Prilopentin -II; Priva-gabapentin; Pro-gabapentin; Ran-gabapentin; Ratio-gabapentin; Riva-gabapentin; Sig-gabapentin; SmartRx Gaba Kit; SmartRx Gaba-V Kit; Taro-gabapentin; Teva-gabapentin; Therapentin-60; Therapentin-90; Topical Nerve Pain; Van-gabapentin

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