135564890
  -OEChem-01132015333D

 38 39  0     0  0  0  0  0  0999 V2000
    4.3907    0.4242   -2.2845 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2786    3.8914    0.2384 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5918   -0.5173    0.3838 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0019   -2.7324    0.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127    4.3942    1.5075 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734    3.0829   -0.6126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557   -3.9677   -1.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    0.3604   -0.2407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438    3.0543    0.5356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1388   -1.3596    0.1147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583   -3.1124    0.3283 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745   -0.8740    0.4410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580    5.2236   -0.6755 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522   -3.1228   -0.3975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111    1.4937   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6361    2.7813   -0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890   -0.9186   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939   -1.9783    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997   -1.9825    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699   -0.7816    0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225   -0.3092   -0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091   -1.1626    1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142   -0.2175   -0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009   -1.0712    1.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535   -0.5985    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0870    1.3198   -1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0193    1.5856    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3315    3.6189   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473    2.6852   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114    0.5862   -0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621    3.3468    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1706    5.0425   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182    5.9287   -0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -0.0129   -1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097   -1.5316    2.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623   -3.1820   -0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765   -1.3678    2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1262   -4.8223   -1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 38  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 30  1  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  2  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 19  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  2  0  0  0  0
 22 35  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11717

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NS(=O)(=O)NCCNC1=NON=C1\C(NC1=CC=C(F)C(Br)=C1)=N\O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23)

> <INCHI_KEY>
FBKMWOJEPMPVTQ-UHFFFAOYSA-N

> <FORMULA>
C11H13BrFN7O4S

> <MOLECULAR_WEIGHT>
438.23

> <EXACT_MASS>
436.991714

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9614769462453523

> <JCHEM_AVERAGE_POLARIZABILITY>
35.247622152043405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z)-N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
0.08884343633333355

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.416630441379091

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.603274170397909

> <JCHEM_PKA_STRONGEST_BASIC>
-1.405816438252177

> <JCHEM_POLAR_SURFACE_AREA>
167.76

> <JCHEM_REFRACTIVITY>
93.5276

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
incyclinide

> <JCHEM_VEBER_RULE>
0

$$$$