6992099
  -OEChem-10051719573D

 16 15  0     0  0  0  0  0  0999 V2000
    2.6940   -0.7249    0.0621 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6736    1.3168   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3374    0.3499    0.0576 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8936    0.2356   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819   -0.5771   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445   -0.6557   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008    0.0554   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841    0.9004   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570    0.8826    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438   -1.2314    0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039   -1.1672   -0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310   -1.2664   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3057   -1.3474    0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3640    0.9890   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086    0.9247    0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2264   -0.1674    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <DATABASE_ID>
DB02530

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BTCSSZJGUNDROE-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
NCCCC(O)=O

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

> <INCHI_KEY>
BTCSSZJGUNDROE-UHFFFAOYSA-N

> <FORMULA>
C4H9NO2

> <MOLECULAR_WEIGHT>
103.1198

> <EXACT_MASS>
103.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00029718906052100813

> <JCHEM_AVERAGE_POLARIZABILITY>
10.620172993817706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-aminobutanoic acid

> <ALOGPS_LOGP>
-2.99

> <JCHEM_LOGP>
-2.8856771979836466

> <ALOGPS_LOGS>
0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$