Mrv1652304272019242D
12 12 0 0 0 0 999 V2000
-0.8250 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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
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
-0.8250 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 2.1434 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
-1.6500 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
2 7 1 0 0 0 0
3 11 1 0 0 0 0
4 5 2 0 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
M END
> <DATABASE_ID>
CDB006051
> <DATABASE_NAME>
CDB
> <SMILES>
CC(C)CC1=NC=CN(C)C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O/c1-7(2)6-8-9(12)11(3)5-4-10-8/h4-5,7H,6H2,1-3H3
> <INCHI_KEY>
TZUVQXWVTMFJMV-UHFFFAOYSA-N
> <FORMULA>
C9H14N2O
> <MOLECULAR_WEIGHT>
166.224
> <EXACT_MASS>
166.110613079
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
26
> <JCHEM_AVERAGE_POLARIZABILITY>
18.40421148750274
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-methyl-3-(2-methylpropyl)-1,2-dihydropyrazin-2-one
> <ALOGPS_LOGP>
0.99
> <JCHEM_LOGP>
1.329317875
> <ALOGPS_LOGS>
-1.65
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
0.9652141245324293
> <JCHEM_POLAR_SURFACE_AREA>
32.67
> <JCHEM_REFRACTIVITY>
47.744200000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.75e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-3-(2-methylpropyl)pyrazin-2-one
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB006051
> <GENERIC_NAME>
1,2-Dihydro-3-isobutyl-1-methylpyrazin-2-one
$$$$