6971051
  -OEChem-10051719433D

 19 18  0     1  0  0  0  0  0999 V2000
   -0.9233    0.0665   -0.2734 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9328   -0.4806   -0.7487 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5458   -1.5844    0.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8769    0.1848    0.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    1.7897   -0.6242 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2820    0.7529    0.4503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1940    0.6231    0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982   -0.5619    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644   -0.0995   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988   -0.6906   -1.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182    1.1787    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094    1.6070    1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058   -0.0276    1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151    1.4958   -1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829    1.9633   -0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937    2.6887   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580   -1.6683   -1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7641   -0.0167   -2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9705   -0.8216   -1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <DATABASE_ID>
DB01837

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1

> <INCHI_KEY>
VZXPDPZARILFQX-BYPYZUCNSA-N

> <FORMULA>
C5H9NO4

> <MOLECULAR_WEIGHT>
147.1293

> <EXACT_MASS>
147.053157781

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.02432415324925985

> <JCHEM_AVERAGE_POLARIZABILITY>
13.444499866392562

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-(acetyloxy)-2-aminopropanoic acid

> <ALOGPS_LOGP>
-2.85

> <JCHEM_LOGP>
-3.4461460799416375

> <ALOGPS_LOGS>
0.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8610845826775206

> <JCHEM_PKA_STRONGEST_BASIC>
8.603142088524868

> <JCHEM_POLAR_SURFACE_AREA>
89.62

> <JCHEM_REFRACTIVITY>
31.192500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$