Mrv1652304272018152D
10 10 0 0 0 0 999 V2000
-0.4125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
4 8 1 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
8 9 2 0 0 0 0
M END
> <DATABASE_ID>
YMDB01441
> <DATABASE_NAME>
YMDB
> <SMILES>
CCC1=NC=C(C)N=C1C
> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2/c1-4-8-7(3)10-6(2)5-9-8/h5H,4H2,1-3H3
> <INCHI_KEY>
JZBCTZLGKSYRSF-UHFFFAOYSA-N
> <FORMULA>
C8H12N2
> <MOLECULAR_WEIGHT>
136.1943
> <EXACT_MASS>
136.100048394
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
15.880172197593655
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-ethyl-3,5-dimethylpyrazine
> <ALOGPS_LOGP>
1.59
> <JCHEM_LOGP>
0.6325473160000005
> <ALOGPS_LOGS>
-0.80
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
2.0188851388263607
> <JCHEM_POLAR_SURFACE_AREA>
25.78
> <JCHEM_REFRACTIVITY>
40.1456
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.15e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-3,5-dimethylpyrazine
> <JCHEM_VEBER_RULE>
1
> <YMDB_ID>
YMDB01441
> <GENERIC_NAME>
2-Ethyl-3,5-dimethylpyrazine
> <SYNONYMS>
2,6-Dimethyl-3-ethylpyrazine; 3-Ethyl-2,6-dimethylpyrazine; 3,5-Dimethyl-2-ethylpyrazine; Pyrazine, 2,6-dimethyl-3-ethyl-; Pyrazine, 3-ethyl-2,6-dimethyl; Pyrazine, 3,5-dimethyl-2-ethyl-
$$$$