Mrv1652311192105472D
14 14 0 0 0 0 999 V2000
2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3272 1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1018 1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 4 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
6 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0033423
> <DATABASE_NAME>
MIME
> <SMILES>
CC=CC(=O)C1=C(C)C=CCC1(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3
> <INCHI_KEY>
POIARNZEYGURDG-UHFFFAOYSA-N
> <FORMULA>
C13H18O
> <MOLECULAR_WEIGHT>
190.286
> <EXACT_MASS>
190.1357652
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
32
> <JCHEM_AVERAGE_POLARIZABILITY>
22.588273447228563
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one
> <ALOGPS_LOGP>
4.02
> <JCHEM_LOGP>
3.6816035596666667
> <ALOGPS_LOGS>
-3.00
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.246642868703947
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
63.0164
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.91e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one
> <JCHEM_VEBER_RULE>
1
$$$$