Mrv0541 05061311392D
10 10 0 0 0 0 999 V2000
-1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
6 2 1 0 0 0 0
6 4 1 0 0 0 0
7 5 2 0 0 0 0
8 4 2 0 0 0 0
8 5 1 0 0 0 0
9 6 2 0 0 0 0
9 7 1 0 0 0 0
10 3 1 0 0 0 0
10 7 1 0 0 0 0
M END
> <DATABASE_ID>
NP0336962
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCOC1=CN=CC(C)=N1
> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2O/c1-3-10-7-5-8-4-6(2)9-7/h4-5H,3H2,1-2H3
> <INCHI_KEY>
XBLZVFYOCZVABA-UHFFFAOYSA-N
> <FORMULA>
C7H10N2O
> <MOLECULAR_WEIGHT>
138.1671
> <EXACT_MASS>
138.079312952
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
14.849783847826084
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-ethoxy-6-methylpyrazine
> <ALOGPS_LOGP>
1.68
> <JCHEM_LOGP>
0.46286534999999995
> <ALOGPS_LOGS>
0.04
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
0.39192017538542423
> <JCHEM_POLAR_SURFACE_AREA>
35.010000000000005
> <JCHEM_REFRACTIVITY>
37.861
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.50e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-ethoxy-6-methylpyrazine
> <JCHEM_VEBER_RULE>
1
$$$$