
 SCHEMBL1279599

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    2.0772    1.3878    2.2774 N   0  0  0  0  0
    2.3518    2.7371    1.7244 C   0  0  0  0  0
    3.6509    3.3833    2.1405 C   0  0  0  0  0
    4.8745    2.9400    1.6151 C   0  0  0  0  0
    6.0702    3.5500    2.0025 C   0  0  0  0  0
    6.0457    4.5909    2.9236 C   0  0  0  0  0
    4.8475    5.0397    3.4623 C   0  0  0  0  0
    3.6505    4.4421    3.0667 C   0  0  0  0  0
    7.1944    5.1698    3.2979 F   0  0  0  0  0
    1.9185    1.2055    3.9706 S   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1279599

>  <PubChem CID>
57944918

>  <Formula>
C20H23FN2O4S

>  <Molecular Weight>
406.472000

>  <IUPAC Name>
4-[[(4-fluorophenyl)methyl-pyridin-3-ylsulfonylamino]methyl]cyclohexane-1-carboxylic acid

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC(CCC1CN(CC2=CC=C(C=C2)F)S(=O)(=O)C3=CN=CC=C3)C(=O)O

>  <Isomeric SMILES>
C1CC(CCC1CN(CC2=CC=C(C=C2)F)S(=O)(=O)C3=CN=CC=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C20H23FN2O4S/c21-18-9-5-16(6-10-18)14-23(28(26,27)19-2-1-11-22-12-19)13-15-3-7-17(8-4-15)20(24)25/h1-2,5-6,9-12,15,17H,3-4,7-8,13-14H2,(H,24,25)

>  <InChI Key>
OVCYEPFOSFYFSL-UHFFFAOYSA-N

