448748
  -OEChem-10051719553D

 24 24  0     0  0  0  0  0  0999 V2000
   -2.9372   -0.4560   -0.1985 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6088    0.2767   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831    1.3729    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523   -1.0950    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053    1.0436   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709   -1.4201   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522   -0.3243    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133    0.6023    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321    0.2394   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3680    1.4981    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0805    2.3332   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019   -1.8954   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016   -1.1204    1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938    1.8143    0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561    1.0621   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914   -1.5448   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -2.3749    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478   -0.5566   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397   -0.2980    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797    1.5448   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754    0.6382    1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9138   -0.1827   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916   -1.3452    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513   -0.6374   -1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  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
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DB02435

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[NH3+]CC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C7H15N/c8-6-7-4-2-1-3-5-7/h7H,1-6,8H2/p+1

> <INCHI_KEY>
AVKNGPAMCBSNSO-UHFFFAOYSA-O

> <FORMULA>
C7H16N

> <MOLECULAR_WEIGHT>
114.2086

> <EXACT_MASS>
114.128274517

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9993981150254291

> <JCHEM_AVERAGE_POLARIZABILITY>
14.736596696363808

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclohexylmethanaminium

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
1.4888244030000002

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.220225024227824

> <JCHEM_POLAR_SURFACE_AREA>
27.64

> <JCHEM_REFRACTIVITY>
46.956599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$