11219835
  -OEChem-10051720453D

 30 32  0     0  0  0  0  0  0999 V2000
   -2.1506    2.1234   -0.0003 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6677   -2.0089    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6122    1.7329    0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201    2.8275   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502   -0.0677   -0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073   -2.3425    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129   -0.9906   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2853   -1.1455   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0395   -0.0825   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7221   -0.6512   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2765    0.2854   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    0.4354   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362   -2.1166   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865   -0.6906    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229   -1.9666    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134    1.3056   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1629   -0.9160    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4959    1.8537    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4456   -0.3679    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6121    1.0170    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2513    1.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6437    1.1702   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335   -3.1264    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5706   -0.6199    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5638   -2.8435    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0757   -1.9998    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6255    2.9320    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3150   -1.0189    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6107    1.4439    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9989    2.6344    0.0029 H   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
  3 30  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
 11 22  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
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  2  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05016

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OOUGLTULBSNHNF-UHFFFAOYSA-N/SDF?record_type=3d

> <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_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999205172821387

> <JCHEM_AVERAGE_POLARIZABILITY>
27.656075016957125

> <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_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9006182451583222

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5868892307810945

> <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>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$