Mrv0541 05061312402D
15 16 0 0 0 0 999 V2000
2.6378 0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0407 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0407 -0.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1648 -0.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6345 -1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 1 1 0 0 0 0
8 6 1 0 0 0 0
9 7 2 0 0 0 0
9 8 1 0 0 0 0
10 7 1 0 0 0 0
11 2 1 0 0 0 0
11 3 1 0 0 0 0
11 6 1 0 0 0 0
12 4 1 0 0 0 0
12 5 1 0 0 0 0
12 10 1 0 0 0 0
13 8 2 0 0 0 0
13 12 1 0 0 0 0
14 9 1 0 0 0 0
14 11 1 0 0 0 0
15 10 2 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0005806
> <DATABASE_NAME>
MIME
> <SMILES>
CC1=C2NC(C)(C)CC2=NC(C)(C)C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O/c1-7-9-8(6-11(2,3)14-9)13-12(4,5)10(7)15/h14H,6H2,1-5H3
> <INCHI_KEY>
OTBGQBSPIWKINO-UHFFFAOYSA-N
> <FORMULA>
C12H18N2O
> <MOLECULAR_WEIGHT>
206.2841
> <EXACT_MASS>
206.141913208
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
23.569561691677308
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2,2,5,5,7-pentamethyl-1H,2H,3H,5H,6H-pyrrolo[3,2-b]pyridin-6-one
> <ALOGPS_LOGP>
1.86
> <JCHEM_LOGP>
1.8653191866666665
> <ALOGPS_LOGS>
-2.57
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
6.775108234250574
> <JCHEM_POLAR_SURFACE_AREA>
41.46
> <JCHEM_REFRACTIVITY>
61.265
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.54e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,2,5,5,7-pentamethyl-1H,3H-pyrrolo[3,2-b]pyridin-6-one
> <JCHEM_VEBER_RULE>
0
$$$$