Mrv1718005011814042D          

 16 16  0  0  0  0            999 V2000
   -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
   -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
   -1.6607    2.4040    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
   -1.6607    1.5790    0.0000 C   0  0  2  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
    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
   -0.6646    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
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
  7 13  1  1  0  0  0
  8 14  1  6  0  0  0
  2 15  2  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02079

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(\C=C(\C)C(O)=O)[C@@]([H])(C(O)=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O4/c1-5(8(11)12)4-6-7(9(13)14)10(6,2)3/h4,6-7H,1-3H3,(H,11,12)(H,13,14)/b5-4-/t6-,7+/m1/s1

> <INCHI_KEY>
XXTFGUFRXPWYDA-OMGMQQTBSA-N

> <FORMULA>
C10H14O4

> <MOLECULAR_WEIGHT>
198.218

> <EXACT_MASS>
198.089208931

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.111817187702673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R)-3-(2-carboxy-2-methyleth-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylic acid

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.3928053650000005

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.729216235726499

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9969799115108398

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
49.93300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R)-3-(2-carboxy-2-methyleth-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02079

> <NAME>
M4 (Bioallethrin)

$$$$