
 SCHEMBL1279010

 57 60  0  0  0  0  0  0  0  0999 V2000
    5.6613    4.3750    5.9589 C   0  0  0  0  0
    6.1487    3.3851    5.0623 O   0  0  0  0  0
    5.9060    3.5861    3.7315 C   0  0  0  0  0
    6.5289    2.6729    2.8776 C   0  0  0  0  0
    6.3653    2.7626    1.4937 C   0  0  0  0  0
    5.5491    3.7581    0.9432 C   0  0  0  0  0
    4.9111    4.6610    1.8039 C   0  0  0  0  0
    5.1004    4.5859    3.1882 C   0  0  0  0  0
    5.2902    3.7944   -0.5402 C   0  0  0  0  0
    6.3525    4.3311   -1.4089 N   0  0  0  0  0
    6.6482    3.6094   -2.6802 C   0  0  0  0  0
    5.4207    3.4626   -3.5982 C   0  0  0  0  0
    4.5098    2.2788   -3.2798 C   0  0  0  0  0
    5.2492    0.9618   -3.0301 C   0  0  0  0  0
    6.6733    1.0637   -2.5459 C   0  0  0  0  0
    7.3698   -0.1230   -2.2597 C   0  0  0  0  0
    8.7207   -0.0974   -1.9097 C   0  0  0  0  0
    9.3967    1.1140   -1.8430 C   0  0  0  0  0
    8.7112    2.2988   -2.0952 C   0  0  0  0  0
    7.3466    2.2893   -2.4380 C   0  0  0  0  0
    6.7459    5.9717   -1.3088 S   0  0  0  0  0
    7.2966    6.4138   -2.5726 O   0  0  0  0  0
    5.6302    6.6808   -0.7133 O   0  0  0  0  0
    8.0931    5.9983   -0.1327 C   0  0  0  0  0
    9.4064    5.8191   -0.5787 C   0  0  0  0  0
   10.4629    5.8606    0.3383 C   0  0  0  0  0
   10.2088    6.0787    1.6999 C   0  0  0  0  0
    8.8974    6.3035    2.1330 C   0  0  0  0  0
    7.8473    6.2922    1.2114 C   0  0  0  0  0
   11.3523    6.0856    2.6440 C   0  0  0  0  0
   12.5292    6.1225    2.3381 O   0  0  0  0  0
   10.9629    6.0025    3.9284 O   0  0  0  0  0
    5.9355    4.0709    6.9739 H   0  0  0  0  0
    4.5696    4.4474    5.9207 H   0  0  0  0  0
    6.1295    5.3450    5.7610 H   0  0  0  0  0
    7.1432    1.8789    3.2952 H   0  0  0  0  0
    6.8540    2.0331    0.8502 H   0  0  0  0  0
    4.2695    5.4428    1.3992 H   0  0  0  0  0
    4.5964    5.3182    3.8098 H   0  0  0  0  0
    4.3512    4.3221   -0.7542 H   0  0  0  0  0
    5.0904    2.7515   -0.7919 H   0  0  0  0  0
    7.3651    4.2011   -3.2627 H   0  0  0  0  0
    4.8324    4.3881   -3.6062 H   0  0  0  0  0
    5.7808    3.3200   -4.6266 H   0  0  0  0  0
    3.8002    2.1341   -4.1046 H   0  0  0  0  0
    3.8716    2.5132   -2.4223 H   0  0  0  0  0
    5.2624    0.3950   -3.9702 H   0  0  0  0  0
    4.6691    0.3692   -2.3102 H   0  0  0  0  0
    6.8631   -1.0837   -2.3277 H   0  0  0  0  0
    9.2496   -1.0254   -1.7073 H   0  0  0  0  0
   10.4546    1.1403   -1.5977 H   0  0  0  0  0
    9.2532    3.2400   -2.0416 H   0  0  0  0  0
    9.6173    5.6599   -1.6335 H   0  0  0  0  0
   11.4850    5.7215   -0.0093 H   0  0  0  0  0
    8.6818    6.4942    3.1812 H   0  0  0  0  0
    6.8416    6.5086    1.5572 H   0  0  0  0  0
   11.8032    5.9675    4.4309 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  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 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 21  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 20  1  0  0  0
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 12 13  1  0  0  0
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 13 14  1  0  0  0
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 14 15  1  0  0  0
 14 47  1  0  0  0
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 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 17 18  2  0  0  0
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 18 19  1  0  0  0
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 19 20  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 53  1  0  0  0
 26 27  2  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
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 30 31  2  0  0  0
 32 57  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL1279010

>  <PubChem CID>
57422387

>  <Formula>
C25H25NO5S

>  <Molecular Weight>
451.537000

>  <IUPAC Name>
4-[(4-methoxyphenyl)methyl-(1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoyl]benzoic acid

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=C(C=C1)CN(C2CCCC3=CC=CC=C23)S(=O)(=O)C4=CC=C(C=C4)C(=O)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CN(C2CCCC3=CC=CC=C23)S(=O)(=O)C4=CC=C(C=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H25NO5S/c1-31-21-13-9-18(10-14-21)17-26(24-8-4-6-19-5-2-3-7-23(19)24)32(29,30)22-15-11-20(12-16-22)25(27)28/h2-3,5,7,9-16,24H,4,6,8,17H2,1H3,(H,27,28)

>  <InChI Key>
JTTXZORULVWRFT-UHFFFAOYSA-N

