36691220
  -OEChem-10051720153D

 23 22  0     1  0  0  0  0  0999 V2000
    4.5892   -0.1274    0.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2163   -0.8436    1.3340 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4235   -1.5400   -0.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145    1.7482   -0.0643 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1978    1.0003    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8771   -0.0003   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860    0.6290   -0.4255 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2627    0.4306    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323   -0.5781   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231   -0.7188    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140    1.0528    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779    1.9997   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475   -0.9942    0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772   -0.0842   -1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663    0.6251   -1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192    1.4139   -0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2659    0.5542    1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4595    1.5804   -0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925    2.6470   -0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    1.8565    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231   -1.5600    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939   -0.6773   -1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2511   -0.7886   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 23  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  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  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <DATABASE_ID>
DB03412

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO3/c7-5(6(9)10)3-1-2-4-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m0/s1

> <INCHI_KEY>
OLUWXTFAPJJWPL-YFKPBYRVSA-N

> <FORMULA>
C6H13NO3

> <MOLECULAR_WEIGHT>
147.1723

> <EXACT_MASS>
147.089543287

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0029374696013616387

> <JCHEM_AVERAGE_POLARIZABILITY>
15.548284196607092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-6-hydroxyhexanoic acid

> <ALOGPS_LOGP>
-2.94

> <JCHEM_LOGP>
-2.8659076406581523

> <ALOGPS_LOGS>
-0.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.84390115987971

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4582763951696154

> <JCHEM_PKA_STRONGEST_BASIC>
9.526513736833133

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
36.152

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$