Mrv1572004251606092D          

 17 19  0  0  0  0            999 V2000
    4.0641   -3.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295   -1.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480   -2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505   -2.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690   -2.8343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    0.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344   -1.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 14  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 14  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13  8  1  0  0  0  0
 11  5  1  0  0  0  0
 10  4  1  0  0  0  0
 14  8  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009465

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O3/c1-9(2)12(15)17-14-6-10-3-11(7-14)5-13(16,4-10)8-14/h10-11,16H,1,3-8H2,2H3

> <INCHI_KEY>
OOIBFPKQHULHSQ-UHFFFAOYSA-N

> <FORMULA>
C14H20O3

> <MOLECULAR_WEIGHT>
236.311

> <EXACT_MASS>
236.141244504

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
25.82175991045877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxyadamantan-1-yl 2-methylprop-2-enoate

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
2.011130353999999

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.669827378753094

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9432175045333953

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
63.6729

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxyadamantan-1-yl 2-methylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
(3-Hydroxy-1-adamantyl) 2-methylprop-2-enoate

> <CAS>
115372-36-6

$$$$