1549093
  -OEChem-10051720063D

 21 21  0     0  0  0  0  0  0999 V2000
   -1.8312    0.0001   -0.8888 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1568   -0.0001    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159   -1.2696    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158    1.2694    0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300   -1.2643   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9297    1.2643   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    0.0002   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663   -0.0002    1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201   -2.1573    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -1.3647    1.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    1.3640    1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202    2.1571    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404   -1.3489   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428   -2.1441   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423    2.1443   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397    1.3487   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    0.0003    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065    0.0002   -0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643    0.0001   -1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4330    0.8271   -1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4334   -0.8266   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  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  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DB02995

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PAFZNILMFXTMIY-UHFFFAOYSA-O/SDF?record_type=3d

> <SMILES>
[NH3+]C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2/p+1

> <INCHI_KEY>
PAFZNILMFXTMIY-UHFFFAOYSA-O

> <FORMULA>
C6H14N

> <MOLECULAR_WEIGHT>
100.1821

> <EXACT_MASS>
100.112624453

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9996492442564873

> <JCHEM_AVERAGE_POLARIZABILITY>
12.7545739996866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclohexanaminium

> <ALOGPS_LOGP>
-1.15

> <JCHEM_LOGP>
1.1738116663333336

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.454842850802967

> <JCHEM_POLAR_SURFACE_AREA>
27.64

> <JCHEM_REFRACTIVITY>
42.2258

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$