Mrv0541 05061309512D
18 19 0 0 0 0 999 V2000
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.6500 0.0000 C 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
4.2868 0.8250 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
3.5724 1.2375 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
3.5724 -0.4125 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
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 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
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 4 1 0 0 0 0
7 5 2 0 0 0 0
9 1 2 0 0 0 0
10 2 1 0 0 0 0
11 4 1 0 0 0 0
11 8 1 0 0 0 0
11 9 1 0 0 0 0
12 8 1 0 0 0 0
12 10 2 0 0 0 0
13 5 1 0 0 0 0
13 10 1 0 0 0 0
14 9 1 0 0 0 0
15 3 1 0 0 0 0
15 6 1 0 0 0 0
15 7 1 0 0 0 0
15 12 1 0 0 0 0
16 13 2 0 0 0 0
17 14 2 0 0 0 0
18 14 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016640
> <DATABASE_NAME>
foodb
> <SMILES>
CC1=C2CC(CCC2(C)C=CC1=O)C(=C)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C15H18O3/c1-9(14(17)18)11-4-6-15(3)7-5-13(16)10(2)12(15)8-11/h5,7,11H,1,4,6,8H2,2-3H3,(H,17,18)
> <INCHI_KEY>
FPCQVGOUFYTXFX-UHFFFAOYSA-N
> <FORMULA>
C15H18O3
> <MOLECULAR_WEIGHT>
246.3016
> <EXACT_MASS>
246.125594442
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
26.604051859274463
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(4a,8-dimethyl-7-oxo-1,2,3,4,4a,7-hexahydronaphthalen-2-yl)prop-2-enoic acid
> <ALOGPS_LOGP>
2.80
> <JCHEM_LOGP>
2.997884294333333
> <ALOGPS_LOGS>
-3.24
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.717650731251788
> <JCHEM_PKA_STRONGEST_BASIC>
-4.971967553214556
> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005
> <JCHEM_REFRACTIVITY>
70.6895
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.43e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)prop-2-enoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016640
> <GENERIC_NAME>
3-Oxo-1,4,11(13)-eudesmatrien-12-oic acid
$$$$