5289072
  -OEChem-10051720323D

 21 20  0     1  0  0  0  0  0999 V2000
   -1.8014    1.7716    0.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996   -1.0780   -0.5823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390    0.5113   -1.2345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964   -1.7504    0.3288 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735   -0.8601    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614   -0.5767    0.6008 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0463    0.3016    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727   -0.0081   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720    0.5924   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781    1.0965    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737   -1.1146   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553   -1.7460    0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896   -0.3722    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266    1.1743   -0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621    0.5740    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098   -1.9478   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598   -1.5609    0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    1.3877    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    1.9527   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729    0.7458   -0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871    2.5239    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  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 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04296

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1

> <INCHI_KEY>
KSIJECNNZVKMJG-YFKPBYRVSA-N

> <FORMULA>
C6H11NO3

> <MOLECULAR_WEIGHT>
145.1564

> <EXACT_MASS>
145.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.007620855293190787

> <JCHEM_AVERAGE_POLARIZABILITY>
14.409465610412752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-oxohexanoic acid

> <ALOGPS_LOGP>
-2.55

> <JCHEM_LOGP>
-2.864188367286363

> <ALOGPS_LOGS>
-0.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.213684403757405

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2497316945538532

> <JCHEM_PKA_STRONGEST_BASIC>
9.113660131040703

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
34.8388

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$