Mrv0541 05061306112D
26 27 0 0 0 0 999 V2000
0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.9500 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
5.0013 -6.1875 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 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 7 1 0 0 0 0
9 7 1 0 0 0 0
11 10 2 0 0 0 0
12 1 2 0 0 0 0
12 2 1 0 0 0 0
12 8 1 0 0 0 0
13 3 1 0 0 0 0
13 4 1 0 0 0 0
14 5 1 0 0 0 0
14 10 1 0 0 0 0
15 6 1 0 0 0 0
16 9 1 0 0 0 0
16 14 2 0 0 0 0
17 11 1 0 0 0 0
18 13 1 0 0 0 0
19 16 1 0 0 0 0
19 17 2 0 0 0 0
20 17 1 0 0 0 0
20 18 1 0 0 0 0
21 19 1 0 0 0 0
22 18 2 0 0 0 0
22 21 1 0 0 0 0
23 15 2 0 0 0 0
24 20 2 0 0 0 0
25 21 2 0 0 0 0
26 15 1 0 0 0 0
26 22 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0031877
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(C)C1=C(OC(C)=O)C(=O)C2=C(C=CC(C)=C2CCCC(C)=C)C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C22H26O4/c1-12(2)8-7-9-16-14(5)10-11-17-19(16)21(25)22(26-15(6)23)18(13(3)4)20(17)24/h10-11,13H,1,7-9H2,2-6H3
> <INCHI_KEY>
MCXIDKIJSQDYCT-UHFFFAOYSA-N
> <FORMULA>
C22H26O4
> <MOLECULAR_WEIGHT>
354.4394
> <EXACT_MASS>
354.18310932
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
39.54055043551016
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
7-methyl-8-(4-methylpent-4-en-1-yl)-1,4-dioxo-3-(propan-2-yl)-1,4-dihydronaphthalen-2-yl acetate
> <ALOGPS_LOGP>
4.11
> <JCHEM_LOGP>
4.758115539999999
> <ALOGPS_LOGS>
-5.39
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.024734219970749
> <JCHEM_POLAR_SURFACE_AREA>
60.44
> <JCHEM_REFRACTIVITY>
103.62129999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.46e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-isopropyl-7-methyl-8-(4-methylpent-4-en-1-yl)-1,4-dioxonaphthalen-2-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$