Mrv1572004221606202D
19 20 0 0 0 0 999 V2000
3.5724 -0.4125 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
2.8579 0.0000 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
5.0013 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 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
5.7158 2.4750 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
5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 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
4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 3.7125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
6 5 2 0 0 0 0
9 3 2 0 0 0 0
9 7 1 0 0 0 0
10 5 1 0 0 0 0
10 8 2 0 0 0 0
11 8 1 0 0 0 0
12 4 2 0 0 0 0
12 9 1 0 0 0 0
13 6 1 0 0 0 0
13 11 2 0 0 0 0
14 7 1 0 0 0 0
15 10 1 0 0 0 0
16 11 1 0 0 0 0
17 14 2 0 0 0 0
18 14 1 0 0 0 0
19 12 1 0 0 0 0
19 13 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0252194
> <DATABASE_NAME>
hmdb
> <SMILES>
OC(=O)CC1=CC=CC=C1OC1=C(Cl)C=C(Cl)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C14H10Cl2O3/c15-10-5-6-13(11(16)8-10)19-12-4-2-1-3-9(12)7-14(17)18/h1-6,8H,7H2,(H,17,18)
> <INCHI_KEY>
IDKAXRLETRCXKS-UHFFFAOYSA-N
> <FORMULA>
C14H10Cl2O3
> <MOLECULAR_WEIGHT>
297.13
> <EXACT_MASS>
296.0006996
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
29
> <JCHEM_AVERAGE_POLARIZABILITY>
27.77430197831169
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-[2-(2,4-dichlorophenoxy)phenyl]acetic acid
> <ALOGPS_LOGP>
4.51
> <JCHEM_LOGP>
4.319370641
> <ALOGPS_LOGS>
-4.68
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5493285278387243
> <JCHEM_PKA_STRONGEST_BASIC>
-3.730778966771257
> <JCHEM_POLAR_SURFACE_AREA>
46.53
> <JCHEM_REFRACTIVITY>
73.21600000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.21e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
fenclofenac
> <JCHEM_VEBER_RULE>
0
$$$$