Mrv1652304272019112D
9 9 0 0 0 0 999 V2000
0.8250 -1.4290 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7144 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 0.7144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
4 5 2 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
7 9 2 0 0 0 0
M END
> <DATABASE_ID>
YMDB01442
> <DATABASE_NAME>
YMDB
> <SMILES>
CC1=CN=C(C)C(C)=N1
> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3
> <INCHI_KEY>
IAEGWXHKWJGQAZ-UHFFFAOYSA-N
> <FORMULA>
C7H10N2
> <MOLECULAR_WEIGHT>
122.1677
> <EXACT_MASS>
122.08439833
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
13.94124903813873
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,3,5-trimethylpyrazine
> <ALOGPS_LOGP>
1.11
> <JCHEM_LOGP>
-0.06798853099999991
> <ALOGPS_LOGS>
-0.37
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
2.0771269222209257
> <JCHEM_POLAR_SURFACE_AREA>
25.78
> <JCHEM_REFRACTIVITY>
35.5187
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.16e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
pyrazine, trimethyl-
> <JCHEM_VEBER_RULE>
1
> <YMDB_ID>
YMDB01442
> <GENERIC_NAME>
Trimethylpyrazine
> <SYNONYMS>
2,3,5-Trimethylpyrazine; 2,3,6-Trimethylpyrazine; pyrazine, 2,3,5-trimethyl
$$$$