Mrv1718005011814062D          

 28 29  0  0  0  0            999 V2000
    3.6122   -1.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751    3.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896    2.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8483    1.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2164    0.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920   -1.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   -0.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607    2.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -1.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751    2.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343   -0.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865   -1.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607    1.5790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0739   -1.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1806   -0.7852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2481    0.8645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5334    0.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732    0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094   -2.5310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1806    0.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -0.3727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574    1.7926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    0.0383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646    1.4478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8042    2.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896    1.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012   -0.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  1  6  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19  5  1  0  0  0  0
 19  6  1  0  0  0  0
 14 19  1  0  0  0  0
 17 19  1  0  0  0  0
 20 15  2  0  0  0  0
 21 18  2  0  0  0  0
 16 22  1  6  0  0  0
 22 18  1  0  0  0  0
 14 23  1  1  0  0  0
 16 24  1  1  0  0  0
 17 25  1  6  0  0  0
  3 26  2  0  0  0  0
  3 27  1  0  0  0  0
  6 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02082

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(\C=C(\C)C(O)=O)[C@@]([H])(C(=O)O[C@@]2([H])CC(=O)C(CC=C)=C2C)C1(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O6/c1-5-6-12-11(3)15(8-14(12)21)25-18(24)16-13(19(16,4)9-20)7-10(2)17(22)23/h5,7,13,15-16,20H,1,6,8-9H2,2-4H3,(H,22,23)/b10-7-/t13-,15+,16+,19?/m1/s1

> <INCHI_KEY>
CXOCGURBNOEYJL-XATVYQNKSA-N

> <FORMULA>
C19H24O6

> <MOLECULAR_WEIGHT>
348.395

> <EXACT_MASS>
348.157288493

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.76299251969364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1R,3R)-2-(hydroxymethyl)-2-methyl-3-({[(1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl]oxy}carbonyl)cyclopropyl]-2-methylprop-2-enoic acid

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
1.967111920000002

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.069111833831744

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0578219383173355

> <JCHEM_PKA_STRONGEST_BASIC>
-2.768581501001351

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
92.20189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,3R)-2-(hydroxymethyl)-2-methyl-3-({[(1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl]oxy}carbonyl)cyclopropyl]-2-methylprop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02082

> <NAME>
M7 (Bioallethrin)

$$$$