Mrv1652309112112112D
22 23 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
0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -6.6000 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
-5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -6.6000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -6.6000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 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
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
6 11 1 0 0 0 0
9 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
12 17 1 0 0 0 0
15 18 1 0 0 0 0
13 19 1 0 0 0 0
2 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0252307
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(CC(=O)C1=CC=C(C=C1)C1=C(F)C=C(F)C=C1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C17H14F2O3/c1-10(17(21)22)8-16(20)12-4-2-11(3-5-12)14-7-6-13(18)9-15(14)19/h2-7,9-10H,8H2,1H3,(H,21,22)
> <INCHI_KEY>
FIKVYIRIUOFLLR-UHFFFAOYSA-N
> <FORMULA>
C17H14F2O3
> <MOLECULAR_WEIGHT>
304.293
> <EXACT_MASS>
304.091100637
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
36
> <JCHEM_AVERAGE_POLARIZABILITY>
29.13094735979942
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-{2',4'-difluoro-[1,1'-biphenyl]-4-yl}-2-methyl-4-oxobutanoic acid
> <ALOGPS_LOGP>
3.34
> <JCHEM_LOGP>
3.8313715946666664
> <ALOGPS_LOGS>
-4.62
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
17.433460305546163
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.047133970357662
> <JCHEM_PKA_STRONGEST_BASIC>
-7.462657696558942
> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005
> <JCHEM_REFRACTIVITY>
77.4976
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.24e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
flobufen
> <JCHEM_VEBER_RULE>
0
$$$$