446240
  -OEChem-10051720373D

 34 35  0     0  0  0  0  0  0999 V2000
   -5.6549   -0.8686    0.2497 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314   -1.0265   -2.1221 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1064   -2.2896   -0.4832 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7000   -1.2356    1.9686 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210    2.5383    0.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3878   -0.1273    1.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2238   -1.0249   -1.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833    0.9307   -1.1779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2688   -2.4148    0.8658 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390    1.3800   -1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242    0.9604   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171    0.6792   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0646   -0.1655    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996    1.5465   -0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388    1.1074    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796    0.2505   -1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5089    0.5443    1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3498   -0.3125   -1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157   -0.5027   -0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    1.2219    0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241   -1.1513   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219    0.5733    1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8273   -0.6131    1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    1.1955   -2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936    2.4649   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099    0.0791   -1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213    1.6515    1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708    0.1374   -2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0445    0.6648    2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636   -0.8608   -1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516    2.1465    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587    0.9922    2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5043   -2.6097    1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3909   -3.2212    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04549

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)C(=O)NCC1=C(F)C(F)=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H11F3N2O3S/c15-11-6-3-9(12(16)13(11)17)7-19-14(20)8-1-4-10(5-2-8)23(18,21)22/h1-6H,7H2,(H,19,20)(H2,18,21,22)

> <INCHI_KEY>
AANTYZRUJFNZFI-UHFFFAOYSA-N

> <FORMULA>
C14H11F3N2O3S

> <MOLECULAR_WEIGHT>
344.309

> <EXACT_MASS>
344.044247533

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011220598818653216

> <JCHEM_AVERAGE_POLARIZABILITY>
30.055359461699204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-sulfamoyl-N-[(2,3,4-trifluorophenyl)methyl]benzamide

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.806171872

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.322384390313168

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.949512757673022

> <JCHEM_PKA_STRONGEST_BASIC>
-1.270879247618573

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
77.45280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$