Mrv0541 02231216162D          

  7  6  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02530

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)

> <INCHI_KEY>
InChIKey=BTCSSZJGUNDROE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
10.620172993817706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
103.063328537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H9NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-aminobutanoic acid

> <ALOGPS_LOGP>
-2.99

> <JCHEM_LOGP>
-2.8856771979836466

> <ALOGPS_LOGS>
0.55

> <JCHEM_MASS>
103.1198

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.527850005009431

> <JCHEM_PKA_STRONGEST_BASIC>
10.21520969871372

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
25.4578

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gamma(amino)-butyric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02530

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Gamma(Amino)-Butyric Acid

$$$$