440917
  -OEChem-10061700083D

 26 26  0     1  0  0  0  0  0999 V2000
    0.7240    0.0471   -0.3365 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0276    1.2093    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   -1.2814    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    1.2966   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489   -0.0396   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668   -1.1971   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831   -0.0051    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6470   -0.0025   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353    0.1682   -1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125   -0.1955    1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6127    0.2109   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    2.1614    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919    1.0883    1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3159   -1.6486    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526   -2.0468   -0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5387    1.7573   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567    1.9634    0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045   -2.1417   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733    0.5372   -1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0538    0.5055    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841   -1.0058   -0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797   -0.6181   -1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803    1.1402   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1809    0.1190   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727   -0.2310    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294   -0.3179    2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08921

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=C)[C@@H]1CCC(C)=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1

> <INCHI_KEY>
XMGQYMWWDOXHJM-JTQLQIEISA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.234

> <EXACT_MASS>
136.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.54931315245657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
3.2198126516666665

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
46.4803

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$