Mrv1652309042000212D
2 1 0 0 0 0 999 V2000
0.4125 0.0000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.4125 0.0000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0
2 1 3 0 0 0 0
M CHG 2 1 1 2 -1
M END
> <DATABASE_ID>
NP0044269
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[C-]#[O+]
> <INCHI_IDENTIFIER>
InChI=1S/CO/c1-2
> <INCHI_KEY>
UGFAIRIUMAVXCW-UHFFFAOYSA-N
> <FORMULA>
CO
> <MOLECULAR_WEIGHT>
28.01
> <EXACT_MASS>
27.99491462
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
1.944703610827415
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <ALOGPS_LOGP>
-0.06
> <ALOGPS_LOGS>
-1.11
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_POLAR_SURFACE_AREA>
0.0
> <JCHEM_REFRACTIVITY>
26.2298
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.37e+00 g/l
> <JCHEM_VEBER_RULE>
1
$$$$