2577
  -OEChem-12011923003D

 34 34  0     0  0  0  0  0  0999 V2000
    4.5384   -0.2266    1.6996 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537   -2.3911    0.7573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060    0.8986   -1.8340 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    1.8954    0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557   -1.1693   -0.9018 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802   -0.5016   -0.0921 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255    1.3796   -0.8895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5202   -0.1106   -0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0400   -1.5309   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670    0.3040    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364   -1.9991   -0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2063    1.7057    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3919    2.0947    1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871   -1.4292   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609    0.6031   -0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -0.7344    0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5331    0.0247    0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960    1.1870   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949    0.6024   -0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8557   -0.0605   -1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6805   -1.5692    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838   -2.2273   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3278    0.2604    1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4861   -0.4197    0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863   -1.9732   -2.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6651   -3.0342   -0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042    2.4396    0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5087    1.7656   -0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110   -0.3674   -1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2282    1.4044    1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1191    2.0804    2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7334    3.1037    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601   -1.5852    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924    2.1719   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4 18  2  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 29  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09010

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCNC(=O)N1C=C(F)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16FN3O3/c1-2-3-4-5-6-13-10(17)15-7-8(12)9(16)14-11(15)18/h7H,2-6H2,1H3,(H,13,17)(H,14,16,18)

> <INCHI_KEY>
AOCCBINRVIKJHY-UHFFFAOYSA-N

> <FORMULA>
C11H16FN3O3

> <MOLECULAR_WEIGHT>
257.2614

> <EXACT_MASS>
257.117569598

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.65906658215677

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-fluoro-N-hexyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-1-carboxamide

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
1.4359270923333334

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.810617501130789

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.882169930301789

> <JCHEM_PKA_STRONGEST_BASIC>
-8.346319809638858

> <JCHEM_POLAR_SURFACE_AREA>
78.51

> <JCHEM_REFRACTIVITY>
62.38710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1,3-benzodiazol-1-ylsulfonyl}phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$