
 SCHEMBL1615513

 50 52  0  0  0  0  0  0  0  0999 V2000
    2.4645    4.4007   -3.7415 C   0  0  0  0  0
    1.8444    3.5996   -2.7421 O   0  0  0  0  0
    2.6727    2.8045   -1.9988 C   0  0  0  0  0
    2.0380    1.7827   -1.2915 C   0  0  0  0  0
    2.7763    0.8992   -0.5025 C   0  0  0  0  0
    4.1602    1.0376   -0.4094 C   0  0  0  0  0
    4.8132    2.0612   -1.1078 C   0  0  0  0  0
    4.0561    2.9504   -1.8930 C   0  0  0  0  0
    6.3162    2.2153   -1.0319 C   0  0  0  0  0
    7.1148    1.0748   -1.5565 N   0  0  0  0  0
    6.6740    0.5437   -2.8756 C   0  0  0  0  0
    6.9254   -0.9366   -3.0780 C   0  0  0  0  0
    6.2367   -1.8895   -2.3111 C   0  0  0  0  0
    6.4498   -3.2567   -2.5148 C   0  0  0  0  0
    7.3716   -3.6828   -3.4744 C   0  0  0  0  0
    8.0525   -2.7458   -4.2569 C   0  0  0  0  0
    7.8251   -1.3818   -4.0594 C   0  0  0  0  0
    7.5737   -5.1357   -3.6748 C   0  0  0  0  0
    6.6666   -5.9461   -3.6442 O   0  0  0  0  0
    8.8704   -5.4669   -3.8589 O   0  0  0  0  0
    8.8043    1.2870   -1.3400 S   0  0  0  0  0
    9.0231    1.8407   -0.0183 O   0  0  0  0  0
    9.4906    0.0856   -1.7606 O   0  0  0  0  0
    9.2409    2.5619   -2.5156 C   0  0  0  0  0
    9.6578    2.2057   -3.8031 C   0  0  0  0  0
   10.0087    3.1987   -4.7171 C   0  0  0  0  0
    9.9802    4.5390   -4.3326 C   0  0  0  0  0
    9.6102    4.8907   -3.0335 C   0  0  0  0  0
    9.2474    3.9019   -2.1183 C   0  0  0  0  0
    1.6736    4.8526   -4.3474 H   0  0  0  0  0
    3.0885    3.7940   -4.4072 H   0  0  0  0  0
    3.0441    5.2129   -3.2909 H   0  0  0  0  0
    0.9590    1.6691   -1.3630 H   0  0  0  0  0
    2.2696    0.1020    0.0356 H   0  0  0  0  0
    4.7305    0.3423    0.2040 H   0  0  0  0  0
    4.5676    3.7549   -2.4121 H   0  0  0  0  0
    6.5571    2.3653    0.0276 H   0  0  0  0  0
    6.6005    3.1303   -1.5622 H   0  0  0  0  0
    7.1141    1.1281   -3.6902 H   0  0  0  0  0
    5.5958    0.6731   -3.0187 H   0  0  0  0  0
    5.5230   -1.5709   -1.5542 H   0  0  0  0  0
    5.8979   -3.9863   -1.9247 H   0  0  0  0  0
    8.7392   -3.0613   -5.0383 H   0  0  0  0  0
    8.3603   -0.6685   -4.6802 H   0  0  0  0  0
    9.4979   -4.7453   -3.6632 H   0  0  0  0  0
    9.7191    1.1628   -4.0997 H   0  0  0  0  0
   10.3223    2.9291   -5.7232 H   0  0  0  0  0
   10.2658    5.3113   -5.0428 H   0  0  0  0  0
    9.6169    5.9365   -2.7326 H   0  0  0  0  0
    8.9850    4.1829   -1.1013 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  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 33  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 21  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
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 11 40  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
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 15 16  1  0  0  0
 15 18  1  0  0  0
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 21 23  2  0  0  0
 21 22  2  0  0  0
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 24 29  1  0  0  0
 25 26  1  0  0  0
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 26 27  2  0  0  0
 26 47  1  0  0  0
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 29 50  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL1615513

>  <PubChem CID>
57422392

>  <Formula>
C22H21NO5S

>  <Molecular Weight>
411.472000

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

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C22H21NO5S/c1-28-20-7-5-6-18(14-20)16-23(29(26,27)21-8-3-2-4-9-21)15-17-10-12-19(13-11-17)22(24)25/h2-14H,15-16H2,1H3,(H,24,25)

>  <InChI Key>
RWMDANGYNUNCRE-UHFFFAOYSA-N

