1535935
  -OEChem-10051720273D

 17 16  0     1  0  0  0  0  0999 V2000
   -1.6799   -1.5881    0.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649    0.2023   -0.5423 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2493    0.8559   -0.8656 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040   -0.2996    0.3052 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957   -1.0013    0.3683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174    0.5238   -0.0637 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6925    1.6568    0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7995   -0.2838   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.0660   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3157    0.9387   -1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9041    1.2688    1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125    2.2703    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249    2.3093    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430   -1.0822    0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931   -1.7555    0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828   -0.9604    0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307   -2.0691    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  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 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04048

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2O3/c1-2(3(7)8)6-4(5)9/h2H,1H3,(H,7,8)(H3,5,6,9)/t2-/m1/s1

> <INCHI_KEY>
LUSWEUMSEVLFEQ-UWTATZPHSA-N

> <FORMULA>
C4H8N2O3

> <MOLECULAR_WEIGHT>
132.1179

> <EXACT_MASS>
132.053492132

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994052266386981

> <JCHEM_AVERAGE_POLARIZABILITY>
11.872959246023452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(carbamoylamino)propanoic acid

> <ALOGPS_LOGP>
-1.17

> <JCHEM_LOGP>
-1.0934102453333332

> <ALOGPS_LOGS>
-0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.019647638153609

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.774616853492188

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5552078650871226

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
28.617800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$