
 SCHEMBL1279106

 54 56  0  0  0  0  0  0  0  0999 V2000
    0.2141    0.2758    1.0103 C   0  0  0  0  0
    0.5569    0.9644   -0.1845 O   0  0  0  0  0
    1.6393    1.8063   -0.1325 C   0  0  0  0  0
    1.8083    2.6789   -1.2236 C   0  0  0  0  0
    2.8776    3.5837   -1.2389 C   0  0  0  0  0
    3.8205    3.5871   -0.2025 C   0  0  0  0  0
    3.6621    2.6935    0.8650 C   0  0  0  0  0
    2.5786    1.8136    0.9021 C   0  0  0  0  0
    5.0280    4.4936   -0.2686 C   0  0  0  0  0
    4.7617    5.9362   -0.0241 N   0  0  0  0  0
    4.2943    6.2629    1.3475 C   0  0  0  0  0
    3.5041    7.5369    1.5264 C   0  0  0  0  0
    2.1360    7.5810    1.2251 C   0  0  0  0  0
    1.4023    8.7521    1.4346 C   0  0  0  0  0
    2.0299    9.8950    1.9281 C   0  0  0  0  0
    3.3915    9.8686    2.2174 C   0  0  0  0  0
    4.1220    8.6949    2.0271 C   0  0  0  0  0
    5.8341    7.0036   -0.8088 S   0  0  0  0  0
    6.1242    6.4474   -2.1169 O   0  0  0  0  0
    5.3452    8.3587   -0.6910 O   0  0  0  0  0
    7.3978    6.9791    0.0664 C   0  0  0  0  0
    8.3542    7.9231   -0.3380 C   0  0  0  0  0
    9.6133    7.9612    0.2715 C   0  0  0  0  0
    9.9245    7.0541    1.2901 C   0  0  0  0  0
    8.9673    6.1180    1.6961 C   0  0  0  0  0
    7.7066    6.0845    1.0916 C   0  0  0  0  0
   11.2433    7.0344    1.9629 C   0  0  0  0  0
   11.6391    6.1682    2.7208 O   0  0  0  0  0
   11.9870    8.1170    1.6813 O   0  0  0  0  0
    0.8645    2.6176   -2.2198 O   0  0  0  0  0
    1.3439    2.8941   -3.5313 C   0  0  0  0  0
    0.9418   -0.5130    1.2272 H   0  0  0  0  0
   -0.7584   -0.2010    0.8553 H   0  0  0  0  0
    0.1140    0.9638    1.8569 H   0  0  0  0  0
    2.9973    4.2918   -2.0546 H   0  0  0  0  0
    4.3875    2.6645    1.6754 H   0  0  0  0  0
    2.5060    1.1311    1.7422 H   0  0  0  0  0
    5.4697    4.3359   -1.2587 H   0  0  0  0  0
    5.7697    4.1213    0.4416 H   0  0  0  0  0
    5.1365    6.2653    2.0453 H   0  0  0  0  0
    3.6496    5.4548    1.7139 H   0  0  0  0  0
    1.6317    6.7012    0.8308 H   0  0  0  0  0
    0.3399    8.7756    1.2056 H   0  0  0  0  0
    1.4611   10.8090    2.0765 H   0  0  0  0  0
    3.8886   10.7644    2.5802 H   0  0  0  0  0
    5.1873    8.7012    2.2456 H   0  0  0  0  0
    8.1237    8.6285   -1.1363 H   0  0  0  0  0
   10.3446    8.6947   -0.0611 H   0  0  0  0  0
    9.2010    5.4090    2.4894 H   0  0  0  0  0
    7.0093    5.3463    1.4564 H   0  0  0  0  0
   12.8028    7.9883    2.2095 H   0  0  0  0  0
    0.5981    2.5283   -4.2437 H   0  0  0  0  0
    2.2856    2.3732   -3.7391 H   0  0  0  0  0
    1.4503    3.9722   -3.6853 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 30  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 18  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 43  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 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 49  1  0  0  0
 26 50  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 51  1  0  0  0
 30 31  1  0  0  0
 31 52  1  0  0  0
 31 53  1  0  0  0
 31 54  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL1279106

>  <PubChem CID>
25207451

>  <Formula>
C23H23NO6S

>  <Molecular Weight>
441.498000

>  <IUPAC Name>
4-[benzyl-[(3,4-dimethoxyphenyl)methyl]sulfamoyl]benzoic acid

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

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

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

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

>  <InChI Key>
JYCCWYMRUFKVEH-UHFFFAOYSA-N

