
 SCHEMBL1279598

 51 53  0  0  0  0  0  0  0  0999 V2000
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    4.3195    0.2067    0.2370 C   0  0  0  0  0
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    3.9292    2.3482   -0.8261 C   0  0  0  0  0
    4.9633    2.9254   -0.0753 C   0  0  0  0  0
    5.7066    2.1116    0.7906 C   0  0  0  0  0
    5.3822    0.7602    0.9507 C   0  0  0  0  0
    5.2167    4.4139   -0.1315 C   0  0  0  0  0
    6.3007    4.9078   -1.0179 N   0  0  0  0  0
    6.4713    4.2807   -2.3504 C   0  0  0  0  0
    7.9064    4.1867   -2.8383 C   0  0  0  0  0
    8.7550    3.2232   -2.2632 C   0  0  0  0  0
   10.0817    3.0937   -2.6824 C   0  0  0  0  0
   10.5890    3.9335   -3.6698 C   0  0  0  0  0
    9.7665    4.8988   -4.2483 C   0  0  0  0  0
    8.4278    5.0253   -3.8474 C   0  0  0  0  0
    7.6202    6.0206   -4.4951 C   0  0  0  0  0
    6.9342    6.7958   -5.0214 N   0  0  0  0  0
    6.5825    6.5883   -0.8774 S   0  0  0  0  0
    6.3150    6.9680    0.4939 O   0  0  0  0  0
    7.8618    6.8823   -1.4848 O   0  0  0  0  0
    5.3566    7.4429   -1.8610 C   0  0  0  0  0
    5.6044    8.7963   -2.1343 C   0  0  0  0  0
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    3.5486    8.9282   -3.4082 C   0  0  0  0  0
    3.3027    7.5779   -3.1332 C   0  0  0  0  0
    4.2059    6.8340   -2.3665 C   0  0  0  0  0
    2.5598    9.6631   -4.2311 C   0  0  0  0  0
    1.4653    9.2470   -4.5642 O   0  0  0  0  0
    2.9988   10.8728   -4.6187 O   0  0  0  0  0
    3.4916   -2.6132    1.6390 H   0  0  0  0  0
    3.7137   -1.0428    2.4208 H   0  0  0  0  0
    5.1285   -1.9591    1.7747 H   0  0  0  0  0
    2.8047    0.5585   -1.2489 H   0  0  0  0  0
    3.3360    2.9495   -1.5109 H   0  0  0  0  0
    6.5213    2.5357    1.3751 H   0  0  0  0  0
    5.9704    0.1647    1.6416 H   0  0  0  0  0
    5.4538    4.7118    0.8985 H   0  0  0  0  0
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    5.8366    4.7729   -3.0904 H   0  0  0  0  0
    6.0994    3.2512   -2.3397 H   0  0  0  0  0
    8.3812    2.5645   -1.4808 H   0  0  0  0  0
   10.7224    2.3400   -2.2312 H   0  0  0  0  0
   11.6255    3.8412   -3.9856 H   0  0  0  0  0
   10.1778    5.5578   -5.0120 H   0  0  0  0  0
    6.5039    9.2786   -1.7540 H   0  0  0  0  0
    4.9136   10.5840   -3.1114 H   0  0  0  0  0
    2.4072    7.0964   -3.5295 H   0  0  0  0  0
    3.9786    5.7897   -2.2062 H   0  0  0  0  0
    2.2739   11.2181   -5.1804 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1279598

>  <PubChem CID>
25207622

>  <Formula>
C23H20N2O5S

>  <Molecular Weight>
436.482000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=C(C=C1)CN(CC2=CC=CC=C2C#N)S(=O)(=O)C3=CC=C(C=C3)C(=O)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CN(CC2=CC=CC=C2C#N)S(=O)(=O)C3=CC=C(C=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C23H20N2O5S/c1-30-21-10-6-17(7-11-21)15-25(16-20-5-3-2-4-19(20)14-24)31(28,29)22-12-8-18(9-13-22)23(26)27/h2-13H,15-16H2,1H3,(H,26,27)

>  <InChI Key>
GNZIWCRKUJRAHU-UHFFFAOYSA-N

