4633094
  -OEChem-10051720053D

 14 13  0     0  0  0  0  0  0999 V2000
   -0.7361   -1.8587    0.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538    0.0252   -1.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6263   -0.0694   -0.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483    0.3686    0.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3881    1.6598    0.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610   -0.4917    0.3486 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7202   -0.1862    0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918    0.0973   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025    0.4551    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315   -1.0304    1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145    0.7129    1.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130   -1.9352   -0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688    0.2143   -1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2888    0.6245   -0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02954

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ON(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO5/c5-2(6)1-4(9)3(7)8/h9H,1H2,(H,5,6)(H,7,8)

> <INCHI_KEY>
LJSQPIOQKDFEKE-UHFFFAOYSA-N

> <FORMULA>
C3H5NO5

> <MOLECULAR_WEIGHT>
135.0755

> <EXACT_MASS>
135.016772275

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9999461296905858

> <JCHEM_AVERAGE_POLARIZABILITY>
10.300515545262883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[carboxy(hydroxy)amino]acetic acid

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-0.8584136013333332

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.413140171815273

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.484377612355806

> <JCHEM_PKA_STRONGEST_BASIC>
-6.038619220948681

> <JCHEM_POLAR_SURFACE_AREA>
98.07

> <JCHEM_REFRACTIVITY>
24.066300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$