
  Mrv0541 02231219182D          

  3  2  0  0  0  0            999 V2000
   17.9274  -10.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1024  -10.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7524  -10.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000568

> <DATABASE_NAME>
M2MDB

> <SMILES>
O=C=O

> <INCHI_IDENTIFIER>
InChI=1S/CO2/c2-1-3

> <INCHI_KEY>
CURLTUGMZLYLDI-UHFFFAOYSA-N

> <FORMULA>
CO2

> <MOLECULAR_WEIGHT>
44.0095

> <EXACT_MASS>
43.989829244

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
2.5739427975841807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methanedione

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-0.27895710933333334

> <ALOGPS_LOGS>
0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
6.3844

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbon dioxide

> <JCHEM_VEBER_RULE>
1

$$$$
