
 SCHEMBL1279321

 50 52  0  0  0  0  0  0  0  0999 V2000
    3.1432   -2.1224   -1.2903 C   0  0  0  0  0
    3.2960   -1.0835   -0.3288 O   0  0  0  0  0
    3.6484    0.1376   -0.8342 C   0  0  0  0  0
    3.3536    0.5887   -2.1196 C   0  0  0  0  0
    3.7710    1.8583   -2.5284 C   0  0  0  0  0
    4.4716    2.6997   -1.6518 C   0  0  0  0  0
    4.7585    2.2407   -0.3604 C   0  0  0  0  0
    4.3336    0.9744    0.0477 C   0  0  0  0  0
    4.9602    4.0424   -2.1305 C   0  0  0  0  0
    4.6930    5.1951   -1.2123 N   0  0  0  0  0
    5.6763    6.3001   -1.4453 C   0  0  0  0  0
    7.0859    5.9298   -1.0402 C   0  0  0  0  0
    8.1420    6.0565   -1.9500 C   0  0  0  0  0
    9.4398    5.6956   -1.6094 C   0  0  0  0  0
    9.6871    5.2076   -0.3346 C   0  0  0  0  0
    8.6630    5.0851    0.5995 C   0  0  0  0  0
    7.3618    5.4509    0.2505 C   0  0  0  0  0
   10.9315    4.8458    0.0022 F   0  0  0  0  0
    7.9044    6.5134   -3.1874 F   0  0  0  0  0
    3.0732    5.7665   -1.2408 S   0  0  0  0  0
    3.0330    7.0429   -0.5565 O   0  0  0  0  0
    2.5742    5.6439   -2.5940 O   0  0  0  0  0
    2.1933    4.6247   -0.1997 C   0  0  0  0  0
    2.2588    4.7901    1.1890 C   0  0  0  0  0
    1.5297    3.9393    2.0242 C   0  0  0  0  0
    0.7377    2.9231    1.4724 C   0  0  0  0  0
    0.6684    2.7738    0.0804 C   0  0  0  0  0
    1.3763    3.6391   -0.7583 C   0  0  0  0  0
   -0.0561    1.9988    2.3182 C   0  0  0  0  0
   -0.7023    1.0457    1.9248 O   0  0  0  0  0
   -0.0310    2.3346    3.6207 O   0  0  0  0  0
    3.0571   -3.0691   -0.7485 H   0  0  0  0  0
    4.0199   -2.1907   -1.9444 H   0  0  0  0  0
    2.2270   -1.9893   -1.8741 H   0  0  0  0  0
    2.7913   -0.0191   -2.8207 H   0  0  0  0  0
    3.5350    2.1895   -3.5384 H   0  0  0  0  0
    5.3107    2.8665    0.3364 H   0  0  0  0  0
    4.5528    0.6290    1.0549 H   0  0  0  0  0
    4.5699    4.2710   -3.1295 H   0  0  0  0  0
    6.0397    3.9200   -2.2793 H   0  0  0  0  0
    5.4179    7.1810   -0.8473 H   0  0  0  0  0
    5.6344    6.5980   -2.5001 H   0  0  0  0  0
   10.2446    5.7877   -2.3292 H   0  0  0  0  0
    8.8847    4.7017    1.5911 H   0  0  0  0  0
    6.5601    5.3503    0.9798 H   0  0  0  0  0
    2.8608    5.5849    1.6243 H   0  0  0  0  0
    1.5799    4.0801    3.1016 H   0  0  0  0  0
    0.0583    1.9842   -0.3552 H   0  0  0  0  0
    1.2980    3.5239   -1.8365 H   0  0  0  0  0
   -0.6115    1.6673    4.0437 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 20  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 19  1  0  0  0
 14 15  2  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 44  1  0  0  0
 17 45  1  0  0  0
 20 23  1  0  0  0
 20 22  2  0  0  0
 20 21  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 25 26  2  0  0  0
 25 47  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 48  1  0  0  0
 28 49  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 50  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL1279321

>  <PubChem CID>
57422405

>  <Formula>
C22H19F2NO5S

>  <Molecular Weight>
447.453000

>  <IUPAC Name>
4-[(2,4-difluorophenyl)methyl-[(4-methoxyphenyl)methyl]sulfamoyl]benzoic acid

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC=C(C=C1)CN(CC2=C(C=C(C=C2)F)F)S(=O)(=O)C3=CC=C(C=C3)C(=O)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CN(CC2=C(C=C(C=C2)F)F)S(=O)(=O)C3=CC=C(C=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H19F2NO5S/c1-30-19-8-2-15(3-9-19)13-25(14-17-4-7-18(23)12-21(17)24)31(28,29)20-10-5-16(6-11-20)22(26)27/h2-12H,13-14H2,1H3,(H,26,27)

>  <InChI Key>
MNGGCNGLUSIXIG-UHFFFAOYSA-N

