23327
  -OEChem-10051719573D

 19 18  0     1  0  0  0  0  0999 V2000
    2.0909   -1.6869   -0.3513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2080    0.0102    1.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515   -0.1520    1.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9058   -0.4276   -0.9753 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996    1.8871   -0.1490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1289    0.1615   -0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481    0.5510   -0.7212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9934    0.1912    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968   -0.4291    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4509   -0.1053    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1894   -0.8419   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753    0.8362   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8428    0.5448   -1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219   -0.5474    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414    1.1839    0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140    2.5660   -0.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832    2.1552   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749   -2.3190    0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522   -0.1908    1.0594 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 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
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02517

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1

> <INCHI_KEY>
WHUUTDBJXJRKMK-GSVOUGTGSA-N

> <FORMULA>
C5H9NO4

> <MOLECULAR_WEIGHT>
147.1293

> <EXACT_MASS>
147.053157781

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.002379472360221

> <JCHEM_AVERAGE_POLARIZABILITY>
13.186769854832448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-aminopentanedioic acid

> <ALOGPS_LOGP>
-3.54

> <JCHEM_LOGP>
-3.241447075983049

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.27124634014693

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8777772810395927

> <JCHEM_PKA_STRONGEST_BASIC>
9.536217151721162

> <JCHEM_POLAR_SURFACE_AREA>
100.61999999999999

> <JCHEM_REFRACTIVITY>
31.287699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$