
 SCHEMBL1278727

 54 56  0  0  0  0  0  0  0  0999 V2000
    4.6209   -1.9619   -0.1668 C   0  0  0  0  0
    3.9051   -1.0316   -0.9695 O   0  0  0  0  0
    4.1758    0.2921   -0.7601 C   0  0  0  0  0
    5.3155    0.8100   -0.1441 C   0  0  0  0  0
    5.4865    2.1967   -0.0304 C   0  0  0  0  0
    4.5249    3.0797   -0.5421 C   0  0  0  0  0
    3.3727    2.5483   -1.1356 C   0  0  0  0  0
    3.2093    1.1680   -1.2542 C   0  0  0  0  0
    4.7028    4.5812   -0.4581 C   0  0  0  0  0
    5.9622    5.1077   -1.0453 N   0  0  0  0  0
    6.2786    4.6496   -2.4261 C   0  0  0  0  0
    5.2524    4.8969   -3.5101 C   0  0  0  0  0
    4.5907    3.8136   -4.1206 C   0  0  0  0  0
    3.6803    4.0211   -5.1605 C   0  0  0  0  0
    3.4206    5.3226   -5.5904 C   0  0  0  0  0
    4.0727    6.4047   -5.0041 C   0  0  0  0  0
    4.9911    6.1915   -3.9775 C   0  0  0  0  0
    2.9932    3.0516   -5.8375 O   0  0  0  0  0
    3.2783    1.7007   -5.4999 C   0  0  0  0  0
    6.2385    6.7604   -0.7532 S   0  0  0  0  0
    7.4492    7.1621   -1.4363 O   0  0  0  0  0
    4.9948    7.4736   -0.9520 O   0  0  0  0  0
    6.6116    6.7974    0.9848 C   0  0  0  0  0
    7.8259    6.2623    1.4257 C   0  0  0  0  0
    8.1464    6.3165    2.7830 C   0  0  0  0  0
    7.2550    6.9011    3.6940 C   0  0  0  0  0
    6.0481    7.4511    3.2386 C   0  0  0  0  0
    5.7267    7.4056    1.8803 C   0  0  0  0  0
    7.6297    6.9223    5.1270 C   0  0  0  0  0
    8.7279    6.6511    5.5803 O   0  0  0  0  0
    6.5967    7.2331    5.9282 O   0  0  0  0  0
    4.2269   -2.9590   -0.3850 H   0  0  0  0  0
    4.4624   -1.7635    0.8986 H   0  0  0  0  0
    5.6866   -1.9658   -0.4153 H   0  0  0  0  0
    6.0978    0.1631    0.2402 H   0  0  0  0  0
    6.3867    2.5846    0.4426 H   0  0  0  0  0
    2.6019    3.2052   -1.5339 H   0  0  0  0  0
    2.3188    0.7714   -1.7356 H   0  0  0  0  0
    4.6675    4.8311    0.6092 H   0  0  0  0  0
    3.8479    5.0812   -0.9292 H   0  0  0  0  0
    6.5045    3.5767   -2.3769 H   0  0  0  0  0
    7.2335    5.0803   -2.7526 H   0  0  0  0  0
    4.8113    2.8086   -3.7729 H   0  0  0  0  0
    2.7141    5.4935   -6.3989 H   0  0  0  0  0
    3.8751    7.4144   -5.3541 H   0  0  0  0  0
    5.5091    7.0525   -3.5614 H   0  0  0  0  0
    2.7120    1.0600   -6.1829 H   0  0  0  0  0
    2.9491    1.4761   -4.4807 H   0  0  0  0  0
    4.3403    1.4692   -5.6348 H   0  0  0  0  0
    8.5233    5.8166    0.7193 H   0  0  0  0  0
    9.0923    5.9041    3.1298 H   0  0  0  0  0
    5.3583    7.9256    3.9334 H   0  0  0  0  0
    4.7963    7.8500    1.5330 H   0  0  0  0  0
    6.9705    7.1688    6.8323 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 43  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 44  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
 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 50  1  0  0  0
 25 26  2  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 52  1  0  0  0
 28 53  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 54  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL1278727

>  <PubChem CID>
25207618

>  <Formula>
C23H23NO6S

>  <Molecular Weight>
441.498000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C23H23NO6S/c1-29-20-10-6-17(7-11-20)15-24(16-18-4-3-5-21(14-18)30-2)31(27,28)22-12-8-19(9-13-22)23(25)26/h3-14H,15-16H2,1-2H3,(H,25,26)

>  <InChI Key>
PBUSWPKWYSFCLW-UHFFFAOYSA-N

