
 CHEMBL3693000

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.9876    0.4821    0.2709 C   0  0  0  0  0
    2.4828    0.4711    0.1976 C   0  0  0  0  0
    3.2692    1.6296    0.1496 C   0  0  0  0  0
    4.6661    1.6372    0.0921 C   0  0  0  0  0
    5.3495    0.4093    0.0792 C   0  0  0  0  0
    4.5889   -0.7694    0.1087 C   0  0  0  0  0
    3.1904   -0.7450    0.1807 C   0  0  0  0  0
    5.4338   -2.3366    0.0868 S   0  0  0  0  0
    6.7636   -2.1224    0.6278 O   0  0  0  0  0
    4.5501   -3.3197    0.6863 O   0  0  0  0  0
    5.6199   -2.7634   -1.6283 C   0  0  0  0  0
    6.7624   -2.3489   -2.3182 C   0  0  0  0  0
    6.9026   -2.6942   -3.6597 C   0  0  0  0  0
    5.9237   -3.4512   -4.3053 C   0  0  0  0  0
    4.7932   -3.8755   -3.6035 C   0  0  0  0  0
    4.6396   -3.5364   -2.2595 C   0  0  0  0  0
    8.2953   -2.1819   -4.5301 Cl  0  0  0  0  0
    5.0461    3.0046    0.0642 C   0  0  0  0  0
    3.8700    3.7152    0.1061 C   0  0  0  0  0
    2.7874    2.9110    0.1563 O   0  0  0  0  0
    3.7357    5.1846    0.0671 C   0  0  0  0  0
    5.1426    5.7889    0.3036 C   0  0  0  0  0
    6.2160    5.0729   -0.4243 N   0  0  0  0  0
    6.3726    3.6733    0.0302 C   0  0  0  0  0
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    6.4348    0.3823    0.0458 H   0  0  0  0  0
    2.6318   -1.6797    0.2274 H   0  0  0  0  0
    7.5354   -1.7689   -1.8205 H   0  0  0  0  0
    6.0389   -3.7193   -5.3528 H   0  0  0  0  0
    4.0359   -4.4747   -4.1049 H   0  0  0  0  0
    3.7617   -3.8802   -1.7152 H   0  0  0  0  0
    3.0372    5.5416    0.8302 H   0  0  0  0  0
    3.3600    5.4890   -0.9162 H   0  0  0  0  0
    5.3747    5.7873    1.3767 H   0  0  0  0  0
    5.1338    6.8371   -0.0155 H   0  0  0  0  0
    7.1003    5.5580   -0.2810 H   0  0  0  0  0
    6.8254    3.6538    1.0282 H   0  0  0  0  0
    7.0455    3.1520   -0.6583 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  4  5  2  0  0  0
  4 18  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 29  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3693000

>  <PubChem CID>
68115738

>  <Formula>
C18H16ClNO3S

>  <Molecular Weight>
361.840000

>  <IUPAC Name>
8-(3-chlorophenyl)sulfonyl-6-methyl-1,2,3,4-tetrahydro-[1]benzofuro[3,2-c]pyridine

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C2C(=CC(=C1)S(=O)(=O)C3=CC(=CC=C3)Cl)C4=C(O2)CCNC4

>  <Isomeric SMILES>
CC1=C2C(=CC(=C1)S(=O)(=O)C3=CC(=CC=C3)Cl)C4=C(O2)CCNC4

>  <InChI Std. ID>
InChI=1S/C18H16ClNO3S/c1-11-7-14(24(21,22)13-4-2-3-12(19)8-13)9-15-16-10-20-6-5-17(16)23-18(11)15/h2-4,7-9,20H,5-6,10H2,1H3

>  <InChI Key>
AKANYWHFBKMYIN-UHFFFAOYSA-N

