Mrv0541 05061310252D
19 20 0 0 0 0 999 V2000
1.1165 -1.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7361 3.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6320 3.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0354 1.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2766 -0.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6115 0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5966 2.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0303 -0.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6977 0.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1904 0.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8515 2.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5166 2.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1841 3.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7716 2.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4514 -0.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5633 1.0464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6361 3.0558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2680 3.0558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 1 1 0 0 0 0
8 5 2 0 0 0 0
9 6 2 0 0 0 0
10 6 1 0 0 0 0
10 8 1 0 0 0 0
11 5 1 0 0 0 0
11 9 1 0 0 0 0
12 7 1 0 0 0 0
14 2 1 0 0 0 0
14 3 1 0 0 0 0
14 12 1 0 0 0 0
14 13 1 0 0 0 0
15 4 1 0 0 0 0
15 7 1 0 0 0 0
15 9 1 0 0 0 0
15 13 1 0 0 0 0
16 10 2 0 0 0 0
17 11 2 0 0 0 0
18 12 2 0 0 0 0
19 13 1 0 0 0 0
M END
> <DATABASE_ID>
FDB017751
> <DATABASE_NAME>
foodb
> <SMILES>
CC1=CC(=O)C(=CC1=O)C1(C)CC(=O)C(C)(C)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C15H18O4/c1-8-5-11(17)9(6-10(8)16)15(4)7-12(18)14(2,3)13(15)19/h5-6,13,19H,7H2,1-4H3
> <INCHI_KEY>
KHRRUNIMAKHJPR-UHFFFAOYSA-N
> <FORMULA>
C15H18O4
> <MOLECULAR_WEIGHT>
262.301
> <EXACT_MASS>
262.120509064
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
27.491283010799396
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(2-hydroxy-1,3,3-trimethyl-4-oxocyclopentyl)-5-methylcyclohexa-2,5-diene-1,4-dione
> <ALOGPS_LOGP>
1.56
> <JCHEM_LOGP>
2.117140346666668
> <ALOGPS_LOGS>
-2.63
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
17.852928162211622
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.057430953407525
> <JCHEM_PKA_STRONGEST_BASIC>
-3.210708985571668
> <JCHEM_POLAR_SURFACE_AREA>
71.44
> <JCHEM_REFRACTIVITY>
71.84589999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.14e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(2-hydroxy-1,3,3-trimethyl-4-oxocyclopentyl)-5-methylcyclohexa-2,5-diene-1,4-dione
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB017751
> <GENERIC_NAME>
Enokipodin D
$$$$