446239
  -OEChem-10051720073D

 34 35  0     0  0  0  0  0  0999 V2000
   -5.4371    0.0615   -0.6756 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648    2.7005   -0.2588 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8977   -2.5421   -0.8753 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077   -1.3971    1.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0889   -1.2252   -0.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0376    1.2695   -0.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0078    0.7853    1.1652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1736    0.2914   -2.3481 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    0.8357    1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732   -0.2441    0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7956   -0.0557   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221    0.4430    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941   -0.3421    1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8544   -1.3927    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030    0.9989    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1655   -1.2986   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142    1.0932    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8118    1.4137   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828   -0.8907    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5454   -1.2589   -0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    1.0454   -1.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0412   -0.2909   -1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5414    0.1842    2.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999    1.8583    1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6560    1.6001    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3795   -2.3697    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203    1.9139    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745   -2.2052   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5858    2.0710    0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3062   -1.6545    0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603    1.7993   -2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7127   -0.5779   -2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4095   -0.4843   -2.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3730    1.2203   -2.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03039

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)C(=O)NCC1=CC(F)=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C14H12F2N2O3S/c15-11-3-6-13(16)10(7-11)8-18-14(19)9-1-4-12(5-2-9)22(17,20)21/h1-7H,8H2,(H,18,19)(H2,17,20,21)

> <INCHI_KEY>
KEGUALXMKQVDIO-UHFFFAOYSA-N

> <FORMULA>
C14H12F2N2O3S

> <MOLECULAR_WEIGHT>
326.318

> <EXACT_MASS>
326.05366936

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011220663321319102

> <JCHEM_AVERAGE_POLARIZABILITY>
29.939056274393653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2,5-difluorophenyl)methyl]-4-sulfamoylbenzamide

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.6634699356666665

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.307154562419154

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.949510916652182

> <JCHEM_PKA_STRONGEST_BASIC>
-1.270874030237109

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
77.23640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$