170
Mrv1652305271900202D
13 14 0 0 0 0 999 V2000
3.0786 -1.6498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0786 1.6498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7929 -0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7929 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3641 -0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0786 -0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0786 0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3641 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5303 -0.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5303 0.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6498 -0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2777 -0.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2777 0.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
2 7 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 9 2 0 0 0 0
4 7 1 0 0 0 0
4 10 2 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
5 11 1 0 0 0 0
7 8 1 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
12 13 2 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000610
> <DATABASE_NAME>
M2MDB
> <SMILES>
CC1=CC(=O)C2=CC=CC=C2C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
> <INCHI_KEY>
MJVAVZPDRWSRRC-UHFFFAOYSA-N
> <FORMULA>
C11H8O2
> <MOLECULAR_WEIGHT>
172.18
> <EXACT_MASS>
172.0524295
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
17.637158614910383
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-methyl-1,4-dihydronaphthalene-1,4-dione
> <ALOGPS_LOGP>
1.91
> <JCHEM_LOGP>
1.88986844
> <ALOGPS_LOGS>
-2.53
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.936644003276722
> <JCHEM_PKA_STRONGEST_BASIC>
-7.157932075900291
> <JCHEM_POLAR_SURFACE_AREA>
34.14
> <JCHEM_REFRACTIVITY>
50.5403
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.04e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
menadione
> <JCHEM_VEBER_RULE>
1
> <MET_ID>
ECMDB04102
> <GENERIC_NAME>
Menaquinone
$$$$