
 Oprea1_513452

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.9952    3.5182   -2.6734 C   0  0  0  0  0
    2.4005    3.3235   -2.7450 O   0  0  0  0  0
    2.9474    2.5128   -1.7904 C   0  0  0  0  0
    2.2782    1.5318   -1.0632 C   0  0  0  0  0
    2.9753    0.7570   -0.1293 C   0  0  0  0  0
    4.3425    0.9572    0.0799 C   0  0  0  0  0
    5.0249    1.9406   -0.6442 C   0  0  0  0  0
    4.3122    2.7055   -1.5805 C   0  0  0  0  0
    6.4954    2.2112   -0.4286 C   0  0  0  0  0
    7.4550    1.2575   -1.0241 N   0  0  0  0  0
    7.1053    0.5731   -2.2847 C   0  0  0  0  0
    6.8668    1.5183   -3.4127 C   0  0  0  0  0
    7.3612    2.7586   -3.7697 C   0  0  0  0  0
    6.6649    3.1499   -4.9396 C   0  0  0  0  0
    5.8115    2.1161   -5.2406 C   0  0  0  0  0
    5.9315    1.1204   -4.3272 O   0  0  0  0  0
    9.0911    1.5466   -0.7156 S   0  0  0  0  0
    9.8710    1.1244   -1.8582 O   0  0  0  0  0
    9.2314    2.8768   -0.1603 O   0  0  0  0  0
    9.4546    0.4140    0.6166 C   0  0  0  0  0
    8.8213    0.5731    1.8533 C   0  0  0  0  0
    9.1413   -0.2802    2.9122 C   0  0  0  0  0
   10.1150   -1.2740    2.7487 C   0  0  0  0  0
   10.7654   -1.4118    1.5146 C   0  0  0  0  0
   10.4341   -0.5705    0.4463 C   0  0  0  0  0
   10.4267   -2.1418    3.9107 C   0  0  0  0  0
    9.8502   -2.1287    4.9823 O   0  0  0  0  0
   11.4534   -2.9771    3.6776 O   0  0  0  0  0
    0.7328    4.2966   -3.3967 H   0  0  0  0  0
    0.6955    3.8698   -1.6805 H   0  0  0  0  0
    0.4547    2.6090   -2.9525 H   0  0  0  0  0
    1.2219    1.3360   -1.2125 H   0  0  0  0  0
    2.4478   -0.0086    0.4350 H   0  0  0  0  0
    4.8667    0.3457    0.8108 H   0  0  0  0  0
    4.8224    3.4711   -2.1620 H   0  0  0  0  0
    6.6476    2.2468    0.6554 H   0  0  0  0  0
    6.7214    3.2205   -0.7947 H   0  0  0  0  0
    6.2139   -0.0426   -2.1153 H   0  0  0  0  0
    7.8831   -0.1443   -2.5682 H   0  0  0  0  0
    8.1118    3.3250   -3.2357 H   0  0  0  0  0
    6.7682    4.0725   -5.4932 H   0  0  0  0  0
    5.0864    1.9462   -6.0243 H   0  0  0  0  0
    8.0977    1.3653    2.0155 H   0  0  0  0  0
    8.6417   -0.1558    3.8718 H   0  0  0  0  0
   11.5386   -2.1650    1.3771 H   0  0  0  0  0
   10.9609   -0.6766   -0.5002 H   0  0  0  0  0
   11.5536   -3.4682    4.5203 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  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 32  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 17  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 17 20  1  0  0  0
 17 19  2  0  0  0
 17 18  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
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 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
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 26 28  1  0  0  0
 26 27  2  0  0  0
 28 47  1  0  0  0
M  END

>  <Chemical Name>
Oprea1_513452

>  <PubChem CID>
23857762

>  <Formula>
C20H19NO6S

>  <Molecular Weight>
401.433000

>  <IUPAC Name>
4-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=CC(=C1)CN(CC2=CC=CO2)S(=O)(=O)C3=CC=C(C=C3)C(=O)O

>  <Isomeric SMILES>
COC1=CC=CC(=C1)CN(CC2=CC=CO2)S(=O)(=O)C3=CC=C(C=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C20H19NO6S/c1-26-17-5-2-4-15(12-17)13-21(14-18-6-3-11-27-18)28(24,25)19-9-7-16(8-10-19)20(22)23/h2-12H,13-14H2,1H3,(H,22,23)

>  <InChI Key>
GLFIXOWFUKONDS-UHFFFAOYSA-N

