Mrv0541 02231218052D
21 23 0 0 0 0 999 V2000
5.8469 1.1959 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 1.3684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -3.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -1.9637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4609 0.5838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1260 0.5838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 -0.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 0.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6909 2.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2060 1.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 -1.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 -1.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5079 -1.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 -2.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5079 -1.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5114 1.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3553 2.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9963 2.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8402 3.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6607 3.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -2.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 6 1 0 0 0 0
2 10 1 0 0 0 0
3 21 1 0 0 0 0
4 21 2 0 0 0 0
5 8 1 0 0 0 0
5 10 2 0 0 0 0
6 8 2 0 0 0 0
7 8 1 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 17 2 0 0 0 0
11 12 1 0 0 0 0
12 14 2 0 0 0 0
12 21 1 0 0 0 0
13 15 2 0 0 0 0
14 15 1 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 20 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0248691
> <DATABASE_NAME>
hmdb
> <SMILES>
OC(=O)C1=CC=CC(=C1)C1=NOC(=N1)C1=CC=CC=C1F
> <INCHI_IDENTIFIER>
InChI=1S/C15H9FN2O3/c16-12-7-2-1-6-11(12)14-17-13(18-21-14)9-4-3-5-10(8-9)15(19)20/h1-8H,(H,19,20)
> <INCHI_KEY>
OOUGLTULBSNHNF-UHFFFAOYSA-N
> <FORMULA>
C15H9FN2O3
> <MOLECULAR_WEIGHT>
284.242
> <EXACT_MASS>
284.059720369
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
27.656075016955345
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
> <ALOGPS_LOGP>
2.96
> <JCHEM_LOGP>
3.9193923773333337
> <ALOGPS_LOGS>
-3.38
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9006182020316236
> <JCHEM_PKA_STRONGEST_BASIC>
-1.5968680880782573
> <JCHEM_POLAR_SURFACE_AREA>
76.22
> <JCHEM_REFRACTIVITY>
94.6594
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.17e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
ataluren
> <JCHEM_VEBER_RULE>
0
$$$$