9812416
  -OEChem-10051722403D

 37 38  0     0  0  0  0  0  0999 V2000
   -1.9710    1.8054    1.3712 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6258    1.6241   -1.5211 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5382   -0.9844    2.2970 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108   -3.2475    0.7915 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961   -0.6467   -3.0149 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374   -3.0852   -1.8646 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600    2.9378    0.4851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545    1.6244    2.5079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7280    1.1784   -1.8640 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260   -1.9461    2.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3375    1.7484    1.9158 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231   -0.7592    0.1453 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4102   -2.7330    0.8259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811    0.3323    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043    1.5974    0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581    0.4960    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759    0.3490    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998    0.4346   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8467   -0.8921    0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    2.5517   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399    1.3032   -0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861    2.4045   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337   -2.0531    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870   -0.7264   -1.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -1.9702   -1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4055   -1.8084    1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080    0.4651   -3.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777    1.2626    2.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -0.2051    1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366    3.4327   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122    3.1553   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479   -0.8074   -0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266    0.9891   -3.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0837   -0.5548   -2.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071    0.4140   -3.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287   -3.5514    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551   -2.6227    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  9 21  1  0  0  0  0
  9 27  1  0  0  0  0
 10 26  2  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 12 32  1  0  0  0  0
 13 26  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 21  2  0  0  0  0
 18 24  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  2  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 22 31  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 27 33  1  0  0  0  0
 27 34  1  0  0  0  0
 27 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12068

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(NS(=O)(=O)C2=C(F)C(F)=C(F)C(F)=C2F)C=C1NC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H10F5N3O4S/c1-26-7-3-2-5(4-6(7)21-14(20)23)22-27(24,25)13-11(18)9(16)8(15)10(17)12(13)19/h2-4,22H,1H3,(H3,20,21,23)

> <INCHI_KEY>
FSXLOWIFSZNIMV-UHFFFAOYSA-N

> <FORMULA>
C14H10F5N3O4S

> <MOLECULAR_WEIGHT>
411.3

> <EXACT_MASS>
411.031217803

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
31.49771196360574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-methoxy-5-(2,3,4,5,6-pentafluorobenzenesulfonamido)phenyl]urea

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
1.9209143496666665

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.94522764103906

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.843588253000948

> <JCHEM_PKA_STRONGEST_BASIC>
-3.997144348685049

> <JCHEM_POLAR_SURFACE_AREA>
110.51999999999998

> <JCHEM_REFRACTIVITY>
83.9751

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-5-(2,3,4,5,6-pentafluorobenzenesulfonamido)phenylurea

> <JCHEM_VEBER_RULE>
0

$$$$