
 SCHEMBL1278748

 51 53  0  0  0  0  0  0  0  0999 V2000
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    3.1659    2.3631   -5.6290 C   0  0  0  0  0
    3.6402    1.8228   -4.4330 C   0  0  0  0  0
    3.7971    2.6375   -3.3038 C   0  0  0  0  0
    3.4797    4.0010   -3.3604 C   0  0  0  0  0
    2.9455    4.5196   -4.5470 C   0  0  0  0  0
    2.8011    3.7085   -5.6724 C   0  0  0  0  0
    3.7240    4.9174   -2.1816 C   0  0  0  0  0
    5.1409    5.0612   -1.7634 N   0  0  0  0  0
    6.1623    5.2246   -2.8236 C   0  0  0  0  0
    5.9446    6.3132   -3.8502 C   0  0  0  0  0
    5.8013    5.9737   -5.2058 C   0  0  0  0  0
    5.6159    6.9589   -6.1774 C   0  0  0  0  0
    5.6072    8.3070   -5.8121 C   0  0  0  0  0
    5.7712    8.6601   -4.4681 C   0  0  0  0  0
    5.9383    7.6684   -3.4944 C   0  0  0  0  0
    5.4292    9.3181   -6.8806 C   0  0  0  0  0
    5.0683    9.0966   -8.0202 O   0  0  0  0  0
    5.7607   10.5578   -6.4780 O   0  0  0  0  0
    5.3829    5.9503   -0.3392 S   0  0  0  0  0
    6.8033    6.1048   -0.1057 O   0  0  0  0  0
    4.4977    7.0944   -0.3634 O   0  0  0  0  0
    4.7889    4.8139    0.8916 C   0  0  0  0  0
    5.5092    3.6360    1.1165 C   0  0  0  0  0
    5.0321    2.7099    2.0413 C   0  0  0  0  0
    3.8504    2.9704    2.7290 C   0  0  0  0  0
    3.1455    4.1564    2.5293 C   0  0  0  0  0
    3.6193    5.0906    1.6061 C   0  0  0  0  0
    3.4065    2.0198    3.5993 O   0  0  0  0  0
    3.4795    0.0520   -7.9265 H   0  0  0  0  0
    3.0051   -0.3082   -6.2605 H   0  0  0  0  0
    4.6303    0.3901   -6.6292 H   0  0  0  0  0
    3.9034    0.7735   -4.3483 H   0  0  0  0  0
    4.1877    2.2054   -2.3843 H   0  0  0  0  0
    2.6810    5.5730   -4.6209 H   0  0  0  0  0
    2.4242    4.1370   -6.5981 H   0  0  0  0  0
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    3.3085    5.9091   -2.3969 H   0  0  0  0  0
    6.2591    4.2555   -3.3307 H   0  0  0  0  0
    7.1565    5.3694   -2.3851 H   0  0  0  0  0
    5.8184    4.9299   -5.5175 H   0  0  0  0  0
    5.4889    6.6692   -7.2186 H   0  0  0  0  0
    5.7723    9.7048   -4.1654 H   0  0  0  0  0
    6.0772    7.9717   -2.4587 H   0  0  0  0  0
    5.6452   11.1040   -7.2832 H   0  0  0  0  0
    6.4297    3.4369    0.5726 H   0  0  0  0  0
    5.5747    1.7860    2.2219 H   0  0  0  0  0
    2.2324    4.3670    3.0778 H   0  0  0  0  0
    3.0723    6.0169    1.4449 H   0  0  0  0  0
    2.5494    2.3004    3.9601 H   0  0  0  0  0
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  1 32  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1278748

>  <PubChem CID>
25207287

>  <Formula>
C22H21NO6S

>  <Molecular Weight>
427.471000

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

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C22H21NO6S/c1-29-20-10-4-17(5-11-20)15-23(14-16-2-6-18(7-3-16)22(25)26)30(27,28)21-12-8-19(24)9-13-21/h2-13,24H,14-15H2,1H3,(H,25,26)

>  <InChI Key>
HDSUWTJWYAVGPB-UHFFFAOYSA-N

