38988837
  -OEChem-10051719513D

 23 22  0     1  0  0  0  0  0999 V2000
    4.5562    0.1284    0.2496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713    0.8975    1.3354 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4044    1.5491   -0.8291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529   -1.7233    0.0141 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2159   -1.0500    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532   -0.0316   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167   -0.6387   -0.4240 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2278   -0.4241    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052    0.5574   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811    0.7355    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416   -2.0315   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2033   -1.1581    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880    0.0366   -1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978    0.9647    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548   -0.6560   -1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -0.4756    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956   -1.4317   -0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859   -1.8049    1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751   -2.6395   -0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5114   -1.5388   -0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772    0.5963   -1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960    1.5625    0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2231    0.7717   -0.0453 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>
DB02233

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](N)(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-/m1/s1

> <INCHI_KEY>
OLUWXTFAPJJWPL-RXMQYKEDSA-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>
15.46411195937316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-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>
83.55

> <JCHEM_REFRACTIVITY>
36.152

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$