46937107
  -OEChem-10051721113D

 23 23  0     0  0  0  0  0  0999 V2000
    0.0888    1.8125   -0.3610 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3413   -1.9847    0.3308 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304    1.8807   -1.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589    3.0365    0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    0.4442    0.8948 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089   -2.5387   -0.4549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3658    1.0426    0.4736 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.6722    0.0717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284    0.6846   -0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228   -0.2879    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792    0.7983    0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295   -0.3305   -1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1310   -0.1029    1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812   -1.2318   -0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3321   -1.1180    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -0.4328    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4926    1.2625    1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598   -1.0526    0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978   -0.4144   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374    1.5762    1.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7777   -0.4404   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926   -0.0161    1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374   -2.0229   -1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  5 16  2  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  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 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07921

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC=C(C=C1)S(=O)(=O)NCC(=O)N=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H7FN2O4S/c9-6-1-3-7(4-2-6)16(14,15)10-5-8(12)11-13/h1-4,10H,5H2

> <INCHI_KEY>
ATANXIMWDMRRIO-UHFFFAOYSA-N

> <FORMULA>
C8H7FN2O4S

> <MOLECULAR_WEIGHT>
246.216

> <EXACT_MASS>
246.011055617

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0018627620538129528

> <JCHEM_AVERAGE_POLARIZABILITY>
20.3024931028382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-fluorobenzenesulfonamido)-N-oxoacetamide

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
-0.08108162333333346

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.864091667642853

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.729032782582568

> <JCHEM_POLAR_SURFACE_AREA>
92.66999999999999

> <JCHEM_REFRACTIVITY>
51.07870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$