
 SCHEMBL1615022

 50 52  0  0  0  0  0  0  0  0999 V2000
    5.8304   -1.3230   -1.5549 C   0  0  0  0  0
    5.2775   -0.2526   -2.3115 O   0  0  0  0  0
    5.3328    0.9917   -1.7461 C   0  0  0  0  0
    4.6930    1.9999   -2.4717 C   0  0  0  0  0
    4.6585    3.3138   -1.9944 C   0  0  0  0  0
    5.2810    3.6400   -0.7843 C   0  0  0  0  0
    5.9250    2.6240   -0.0617 C   0  0  0  0  0
    5.9558    1.3115   -0.5412 C   0  0  0  0  0
    5.2225    5.0406   -0.2210 C   0  0  0  0  0
    5.8142    6.1480   -1.0409 N   0  0  0  0  0
    7.2709    5.9443   -1.3412 C   0  0  0  0  0
    7.5572    5.0056   -2.4950 C   0  0  0  0  0
    8.3123    3.8418   -2.2850 C   0  0  0  0  0
    8.5563    2.9518   -3.3322 C   0  0  0  0  0
    8.0789    3.2306   -4.6158 C   0  0  0  0  0
    7.3480    4.4028   -4.8438 C   0  0  0  0  0
    7.0869    5.2840   -3.7876 C   0  0  0  0  0
    8.3761    2.2580   -5.6937 C   0  0  0  0  0
    8.8368    1.1412   -5.5434 O   0  0  0  0  0
    8.1331    2.7516   -6.9208 O   0  0  0  0  0
    5.5898    7.6798   -0.2624 S   0  0  0  0  0
    5.9873    7.5278    1.1229 O   0  0  0  0  0
    6.1983    8.6989   -1.0917 O   0  0  0  0  0
    3.8322    7.9440   -0.3113 C   0  0  0  0  0
    3.0315    7.5613    0.7709 C   0  0  0  0  0
    1.6606    7.8186    0.7369 C   0  0  0  0  0
    1.1026    8.4877   -0.3537 C   0  0  0  0  0
    1.9111    8.9018   -1.4134 C   0  0  0  0  0
    3.2791    8.6312   -1.3956 C   0  0  0  0  0
    5.6499   -2.2518   -2.1041 H   0  0  0  0  0
    5.3400   -1.4151   -0.5795 H   0  0  0  0  0
    6.9134   -1.2059   -1.4423 H   0  0  0  0  0
    4.2151    1.7586   -3.4181 H   0  0  0  0  0
    4.1559    4.0816   -2.5785 H   0  0  0  0  0
    6.4137    2.8458    0.8848 H   0  0  0  0  0
    6.4740    0.5653    0.0513 H   0  0  0  0  0
    5.6913    5.0396    0.7704 H   0  0  0  0  0
    4.1567    5.2381   -0.0695 H   0  0  0  0  0
    7.7849    5.6065   -0.4327 H   0  0  0  0  0
    7.7429    6.8937   -1.6222 H   0  0  0  0  0
    8.6908    3.6014   -1.2942 H   0  0  0  0  0
    9.1148    2.0381   -3.1409 H   0  0  0  0  0
    6.9690    4.6333   -5.8366 H   0  0  0  0  0
    6.5062    6.1857   -3.9736 H   0  0  0  0  0
    8.4168    2.0290   -7.5189 H   0  0  0  0  0
    3.4619    7.0645    1.6373 H   0  0  0  0  0
    1.0265    7.5094    1.5647 H   0  0  0  0  0
    0.0359    8.6991   -0.3725 H   0  0  0  0  0
    1.4761    9.4442   -2.2495 H   0  0  0  0  0
    3.9067    8.9709   -2.2168 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  9  1  0  0  0
  7  8  2  0  0  0
  7 35  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
 11 39  1  0  0  0
 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
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
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 18 19  2  0  0  0
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 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 46  1  0  0  0
 26 27  2  0  0  0
 26 47  1  0  0  0
 27 28  1  0  0  0
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 28 49  1  0  0  0
 29 50  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL1615022

>  <PubChem CID>
57422393

>  <Formula>
C22H21NO5S

>  <Molecular Weight>
411.472000

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

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

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

>  <InChI Key>
QHHLOQNDAKGJKY-UHFFFAOYSA-N

