5287600
  -OEChem-10051720323D

 19 18  0     1  0  0  0  0  0999 V2000
    2.4448   -0.1098    1.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978   -1.9132    0.4571 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655   -0.8801   -0.9529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386   -0.6537   -0.8708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685    1.4583    0.8234 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691    0.9896    0.0643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7046    0.4575    0.7644 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3047    1.4818   -1.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303   -0.1019   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049   -0.7286    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9858    1.8287    0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4696    0.1450    1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705    2.3430   -1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206    0.7048   -2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412    1.8053   -1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746    1.0791    1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    1.6942   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311   -0.8080    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820   -2.6745   -0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04313

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3+/m0/s1

> <INCHI_KEY>
LXRUAYBIUSUULX-STHAYSLISA-N

> <FORMULA>
C5H9NO4

> <MOLECULAR_WEIGHT>
147.1293

> <EXACT_MASS>
147.053157781

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9858207532851112

> <JCHEM_AVERAGE_POLARIZABILITY>
13.144014738550755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2-amino-3-methylbutanedioic acid

> <ALOGPS_LOGP>
-3.30

> <JCHEM_LOGP>
-2.9678511295775207

> <ALOGPS_LOGS>
-0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.218916889007896

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8740175638422685

> <JCHEM_PKA_STRONGEST_BASIC>
9.676481201050818

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
31.107200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$