7967
  -OEChem-10051719473D

 17 17  0     0  0  0  0  0  0999 V2000
    2.2452    0.0000    0.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    0.0002   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637   -1.2580    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633    1.2580    0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253   -1.2863   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253    1.2861   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    0.0000   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0192    0.0003   -1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8133    0.0003    0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -2.1474   -0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746   -1.2977    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9737    1.2972    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237    2.1476   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2636   -1.4050   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970   -2.1286    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.1285    0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    1.4043   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  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
M  END
> <DATABASE_ID>
DB02060

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2

> <INCHI_KEY>
JHIVVAPYMSGYDF-UHFFFAOYSA-N

> <FORMULA>
C6H10O

> <MOLECULAR_WEIGHT>
98.143

> <EXACT_MASS>
98.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.155039696155914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclohexanone

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.4881942646666666

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.34698333449118

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
28.247399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$