
 CHEMBL210707

 50 53  0  0  0  0  0  0  0  0999 V2000
    2.8376   -0.9635    0.8624 C   0  0  0  0  0
    2.4353    0.1673   -0.4884 S   0  0  0  0  0
    3.2700   -0.2496   -1.6641 O   0  0  0  0  0
    3.2211    1.6628    0.1519 C   0  0  0  0  0
    4.6300    1.7189    0.1742 C   0  0  0  0  0
    5.3138    2.8806    0.5034 C   0  0  0  0  0
    4.6079    4.0533    0.7448 C   0  0  0  0  0
    3.1973    4.0470    0.7119 C   0  0  0  0  0
    2.5054    2.8439    0.4903 C   0  0  0  0  0
    1.1518    3.1465    0.6928 N   0  0  0  0  0
    0.9805    4.5233    0.6882 C   0  0  0  0  0
    2.2388    5.0895    0.7318 C   0  0  0  0  0
    2.4526    6.5587    0.6258 C   0  0  0  0  0
    1.3879    7.1333   -0.3166 C   0  0  0  0  0
   -0.0211    6.8100    0.1978 C   0  0  0  0  0
   -0.3106    5.2987    0.4946 C   0  0  0  0  0
   -1.2647    5.2159    1.6907 C   0  0  0  0  0
   -2.6320    5.7034    1.3053 C   0  0  0  0  0
   -3.0556    6.8428    1.4135 O   0  0  0  0  0
   -3.3933    4.7373    0.7564 O   0  0  0  0  0
    0.0822    2.1762    0.9296 C   0  0  0  0  0
   -0.0414    1.7531    2.3864 C   0  0  0  0  0
   -1.3199    1.5622    2.9404 C   0  0  0  0  0
   -1.4771    1.1440    4.2667 C   0  0  0  0  0
   -0.3572    0.8835    5.0502 C   0  0  0  0  0
    0.9173    1.0451    4.5204 C   0  0  0  0  0
    1.0719    1.4796    3.1999 C   0  0  0  0  0
   -0.5478    0.3557    6.6758 Cl  0  0  0  0  0
    2.2837   -0.6822    1.7578 H   0  0  0  0  0
    3.9105   -0.9638    1.0648 H   0  0  0  0  0
    2.5339   -1.9698    0.5619 H   0  0  0  0  0
    5.2079    0.8410   -0.1113 H   0  0  0  0  0
    6.4007    2.8912    0.5069 H   0  0  0  0  0
    5.1452    4.9807    0.9230 H   0  0  0  0  0
    2.3740    7.0175    1.6184 H   0  0  0  0  0
    3.4484    6.7850    0.2306 H   0  0  0  0  0
    1.5117    8.2191   -0.3967 H   0  0  0  0  0
    1.5115    6.7185   -1.3255 H   0  0  0  0  0
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   -0.7967    4.8828   -0.3994 H   0  0  0  0  0
   -0.9079    5.8087    2.5414 H   0  0  0  0  0
   -1.3788    4.2049    2.0799 H   0  0  0  0  0
   -4.2321    5.1972    0.5348 H   0  0  0  0  0
    0.2309    1.3024    0.2995 H   0  0  0  0  0
   -0.8499    2.6291    0.5768 H   0  0  0  0  0
   -2.2125    1.7537    2.3465 H   0  0  0  0  0
   -2.4747    1.0226    4.6806 H   0  0  0  0  0
    1.7969    0.8395    5.1255 H   0  0  0  0  0
    2.0864    1.6019    2.8304 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  4  1  0  0  0
  2  3  2  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 21  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
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 15 16  1  0  0  0
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 16 17  1  0  0  0
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 21 22  1  0  0  0
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 21 46  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL210707

>  <PubChem CID>
16049493

>  <Formula>
C22H22ClNO3S

>  <Molecular Weight>
415.932000

>  <IUPAC Name>
2-[(1R)-9-[(4-chlorophenyl)methyl]-8-[(S)-methylsulfinyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CS(=O)C1=CC=CC2=C1N(C3=C2CCCC3CC(=O)O)CC4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
C[S@](=O)C1=CC=CC2=C1N(C3=C2CCC[C@@H]3CC(=O)O)CC4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C22H22ClNO3S/c1-28(27)19-7-3-6-18-17-5-2-4-15(12-20(25)26)21(17)24(22(18)19)13-14-8-10-16(23)11-9-14/h3,6-11,15H,2,4-5,12-13H2,1H3,(H,25,26)/t15-,28+/m1/s1

>  <InChI Key>
BRVYETPRGCQZJA-JMGYQRAPSA-N

