49791979
  -OEChem-10051720343D

 18 17  0     1  0  0  0  0  0999 V2000
   -2.8142   -0.2659    0.5362 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2467   -1.6982   -0.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630   -0.1619   -0.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778    1.9104    0.1551 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9138    0.6320   -0.5772 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6014    0.3979   -0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    0.0110    0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455   -0.5588   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073   -0.2665    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606    0.8304   -1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8113   -0.3967   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    1.2943   -1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1046    0.8171    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7666   -0.8919    1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300    1.8374    1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447    2.6949   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738    2.1636    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942   -0.5751    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  9 18  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <DATABASE_ID>
DB04388

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CCC=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1

> <INCHI_KEY>
KABXUUFDPUOJMW-BYPYZUCNSA-N

> <FORMULA>
C5H9NO3

> <MOLECULAR_WEIGHT>
131.1299

> <EXACT_MASS>
131.058243159

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.007619887491369326

> <JCHEM_AVERAGE_POLARIZABILITY>
12.564831407259124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-oxopentanoic acid

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-3.3526724660638783

> <ALOGPS_LOGS>
0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.236781654650766

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1217414025388672

> <JCHEM_PKA_STRONGEST_BASIC>
9.113974151678242

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
30.3623

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$