12225760
  -OEChem-05011814043D

 23 23  0     1  0  0  0  0  0999 V2000
    2.5663   -0.3503   -1.3134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6018    2.2325    0.2590 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1151   -0.0349   -0.0027 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8876   -0.8385    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    1.4183    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291   -0.1107    0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1780    1.2910    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6301   -0.4838    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145   -2.3194    0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359   -0.7499   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5228   -0.0543   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322   -0.2066    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679    1.9612   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839    1.9427    0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522   -1.3874    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984    0.2970    1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463   -2.7695   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -2.7935    0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456   -2.5623    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9491   -1.2437   -1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1181   -1.5721   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0641   -0.3041   -1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8883    0.7707   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 20  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  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  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02080

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(O)CC(=O)C(CC=C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O2/c1-3-4-7-6(2)8(10)5-9(7)11/h3,8,10H,1,4-5H2,2H3/t8-/m0/s1

> <INCHI_KEY>
KZYVOZABVXLALY-QMMMGPOBSA-N

> <FORMULA>
C9H12O2

> <MOLECULAR_WEIGHT>
152.193

> <EXACT_MASS>
152.083729626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.678526188079086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-hydroxy-3-methyl-2-(prop-2-en-1-yl)cyclopent-2-en-1-one

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
1.190606587

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.371686172102269

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0736226220089415

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
43.9864

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-hydroxy-3-methyl-2-(prop-2-en-1-yl)cyclopent-2-en-1-one

> <JCHEM_VEBER_RULE>
1

$$$$