5288719
  -OEChem-10051720113D

 21 20  0     1  0  0  0  0  0999 V2000
   -3.3403   -0.3285    0.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196    1.4811    0.1799 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298   -0.5320    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370    0.2357   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1323    0.1887   -0.4691 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6465   -0.5751    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9438    0.1921    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650   -0.6620   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   -0.7498    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939   -1.5088   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364    0.4624   -1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126    1.1922    0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0556    0.3511   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5389   -0.8245    1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976   -1.5208   -0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7948   -0.4065    0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9383    1.1279    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977    0.4322   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210    1.3553    1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1811    1.9148   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3513   -1.6448   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03241

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO/c1-2-3-4-6(7)5-8/h5-6H,2-4,7H2,1H3/t6-/m0/s1

> <INCHI_KEY>
TZJGKUCHNFFHGN-LURJTMIESA-N

> <FORMULA>
C6H13NO

> <MOLECULAR_WEIGHT>
115.1735

> <EXACT_MASS>
115.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9245596981212183

> <JCHEM_AVERAGE_POLARIZABILITY>
13.500162151159834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-aminohexanal

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
0.6743321579999999

> <ALOGPS_LOGS>
-0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.088331540879626

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
33.2979

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$