
 SCHEMBL1279232

 54 56  0  0  0  0  0  0  0  0999 V2000
    3.5981   -0.3249    2.3392 C   0  0  0  0  0
    2.6392    0.3874    1.5683 O   0  0  0  0  0
    3.0998    1.4507    0.8428 C   0  0  0  0  0
    2.1059    2.1898    0.1995 C   0  0  0  0  0
    2.4335    3.3233   -0.5471 C   0  0  0  0  0
    3.7665    3.7438   -0.6456 C   0  0  0  0  0
    4.7655    2.9734   -0.0379 C   0  0  0  0  0
    4.4335    1.8353    0.7047 C   0  0  0  0  0
    4.1162    4.9886   -1.4167 C   0  0  0  0  0
    4.9123    6.0146   -0.6666 N   0  0  0  0  0
    5.5576    6.9607   -1.6338 C   0  0  0  0  0
    6.7858    6.3784   -2.3009 C   0  0  0  0  0
    6.9130    6.3821   -3.6943 C   0  0  0  0  0
    8.0652    5.8731   -4.2912 C   0  0  0  0  0
    9.1149    5.3521   -3.5294 C   0  0  0  0  0
    9.0008    5.3672   -2.1383 C   0  0  0  0  0
    7.8449    5.8756   -1.5304 C   0  0  0  0  0
   10.1850    4.8750   -4.2359 O   0  0  0  0  0
   11.1863    4.1801   -3.5047 C   0  0  0  0  0
    8.1484    5.8904   -5.6308 F   0  0  0  0  0
    4.0415    6.8658    0.5454 S   0  0  0  0  0
    4.8610    7.9783    0.9824 O   0  0  0  0  0
    2.7020    7.0985    0.0466 O   0  0  0  0  0
    3.9501    5.7674    1.9452 C   0  0  0  0  0
    5.0409    5.6888    2.8197 C   0  0  0  0  0
    4.9322    4.9580    4.0082 C   0  0  0  0  0
    3.7328    4.2977    4.3169 C   0  0  0  0  0
    2.6515    4.3693    3.4305 C   0  0  0  0  0
    2.7472    5.1304    2.2631 C   0  0  0  0  0
    3.5539    3.5515    5.5834 C   0  0  0  0  0
    2.6798    2.7387    5.8194 O   0  0  0  0  0
    4.4399    3.9217    6.5251 O   0  0  0  0  0
    3.0621   -1.0693    2.9358 H   0  0  0  0  0
    4.1282    0.3364    3.0330 H   0  0  0  0  0
    4.2982   -0.8582    1.6879 H   0  0  0  0  0
    1.0649    1.8900    0.2964 H   0  0  0  0  0
    1.6348    3.8896   -1.0223 H   0  0  0  0  0
    5.8094    3.2665   -0.1293 H   0  0  0  0  0
    5.2397    1.2756    1.1670 H   0  0  0  0  0
    3.2142    5.4583   -1.8297 H   0  0  0  0  0
    4.6851    4.6515   -2.2929 H   0  0  0  0  0
    5.8972    7.8768   -1.1398 H   0  0  0  0  0
    4.8196    7.2660   -2.3869 H   0  0  0  0  0
    6.1307    6.7799   -4.3345 H   0  0  0  0  0
    9.7952    5.0009   -1.4962 H   0  0  0  0  0
    7.7754    5.8855   -0.4434 H   0  0  0  0  0
   11.8870    3.7476   -4.2253 H   0  0  0  0  0
   10.7594    3.3557   -2.9237 H   0  0  0  0  0
   11.7466    4.8674   -2.8626 H   0  0  0  0  0
    5.9631    6.2254    2.6042 H   0  0  0  0  0
    5.7725    4.9243    4.6961 H   0  0  0  0  0
    1.7199    3.8537    3.6610 H   0  0  0  0  0
    1.8807    5.2200    1.6126 H   0  0  0  0  0
    4.1525    3.4310    7.3240 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  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 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 21  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 15  2  0  0  0
 14 20  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 45  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 21 24  1  0  0  0
 21 23  2  0  0  0
 21 22  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 52  1  0  0  0
 29 53  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 54  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL1279232

>  <PubChem CID>
57944960

>  <Formula>
C23H22FNO6S

>  <Molecular Weight>
459.488000

>  <IUPAC Name>
4-[(3-fluoro-4-methoxyphenyl)methyl-[(4-methoxyphenyl)methyl]sulfamoyl]benzoic acid

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C23H22FNO6S/c1-30-19-8-3-16(4-9-19)14-25(15-17-5-12-22(31-2)21(24)13-17)32(28,29)20-10-6-18(7-11-20)23(26)27/h3-13H,14-15H2,1-2H3,(H,26,27)

>  <InChI Key>
ORMVSNZQXMJTNI-UHFFFAOYSA-N

