Mrv1652304272019252D
10 10 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
-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
0.4125 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 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
-1.6500 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
2 8 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
M END
> <DATABASE_ID>
CDB006056
> <DATABASE_NAME>
CDB
> <SMILES>
CN1CC=C(C)N(C)C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2O/c1-6-4-5-8(2)7(10)9(6)3/h4H,5H2,1-3H3
> <INCHI_KEY>
ZXDMYRZMGPHULW-UHFFFAOYSA-N
> <FORMULA>
C7H12N2O
> <MOLECULAR_WEIGHT>
140.186
> <EXACT_MASS>
140.094963014
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
15.342548700763011
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,3,6-trimethyl-1,2,3,4-tetrahydropyrimidin-2-one
> <ALOGPS_LOGP>
0.69
> <JCHEM_LOGP>
-0.2676749156666667
> <ALOGPS_LOGS>
0.64
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-5.8024725601736
> <JCHEM_POLAR_SURFACE_AREA>
23.55
> <JCHEM_REFRACTIVITY>
41.4276
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.10e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,3,4-trimethyl-6H-pyrimidin-2-one
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB006056
> <GENERIC_NAME>
1,3,6-Trimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine
$$$$