
 CHEMBL1290299

 54 57  0  0  0  0  0  0  0  0999 V2000
    1.6538   -0.2078    1.3606 C   0  0  0  0  0
    2.3988    0.2543    0.1066 C   0  0  0  0  0
    1.6819    0.0797   -1.2369 C   0  0  0  0  0
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    0.4465   -0.5805   -1.3482 C   0  0  0  0  0
    2.5688    0.6992   -5.1074 Cl  0  0  0  0  0
    3.0208    1.5865    0.2572 N   0  0  0  0  0
    2.3075    2.7818    0.2913 C   0  0  0  0  0
    3.1800    3.7873   -0.0586 C   0  0  0  0  0
    2.7198    5.1638   -0.3897 C   0  0  0  0  0
    1.3289    5.0702   -1.0259 C   0  0  0  0  0
    0.3476    4.3674   -0.0802 C   0  0  0  0  0
    0.8185    2.9912    0.5059 C   0  0  0  0  0
    0.4775    2.9681    2.0076 C   0  0  0  0  0
   -1.0065    3.0167    2.2387 C   0  0  0  0  0
   -1.6564    3.9961    2.5702 O   0  0  0  0  0
   -1.6124    1.8342    2.0252 O   0  0  0  0  0
    4.4885    3.2589   -0.0566 C   0  0  0  0  0
    5.7357    3.8821   -0.2574 C   0  0  0  0  0
    6.8925    3.1306   -0.1967 C   0  0  0  0  0
    6.8438    1.7751    0.0495 C   0  0  0  0  0
    5.6168    1.0997    0.2399 C   0  0  0  0  0
    4.4046    1.8677    0.1821 C   0  0  0  0  0
    5.8077   -0.6460    0.6237 S   0  0  0  0  0
    7.1907   -0.8700    1.0092 O   0  0  0  0  0
    4.7460   -1.0179    1.5346 O   0  0  0  0  0
    5.5711   -1.4625   -0.9387 C   0  0  0  0  0
    8.0776    3.7289   -0.3717 F   0  0  0  0  0
    2.1990    0.0594    2.2721 H   0  0  0  0  0
    1.5374   -1.2981    1.3560 H   0  0  0  0  0
    0.6481    0.2133    1.4246 H   0  0  0  0  0
    3.2194   -0.4409    0.0013 H   0  0  0  0  0
    3.2878    0.9753   -2.3973 H   0  0  0  0  0
    0.0701   -0.6294   -4.7319 H   0  0  0  0  0
   -1.0863   -1.3426   -2.6616 H   0  0  0  0  0
   -0.0866   -0.9338   -0.4680 H   0  0  0  0  0
    2.6864    5.7730    0.5210 H   0  0  0  0  0
    3.4077    5.6471   -1.0918 H   0  0  0  0  0
    0.9604    6.0755   -1.2596 H   0  0  0  0  0
    1.3812    4.5173   -1.9726 H   0  0  0  0  0
    0.1418    5.0728    0.7363 H   0  0  0  0  0
   -0.6126    4.2264   -0.5922 H   0  0  0  0  0
    0.2631    2.2072   -0.0198 H   0  0  0  0  0
    0.9311    3.8221    2.5275 H   0  0  0  0  0
    0.8724    2.0886    2.5221 H   0  0  0  0  0
   -2.5565    2.0176    2.2204 H   0  0  0  0  0
    5.8030    4.9502   -0.4398 H   0  0  0  0  0
    7.7949    1.2478    0.1017 H   0  0  0  0  0
    4.6088   -1.1984   -1.3713 H   0  0  0  0  0
    5.6067   -2.5402   -0.7638 H   0  0  0  0  0
    6.3759   -1.1711   -1.6163 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8 39  1  0  0  0
 10 26  1  0  0  0
 10 11  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 21  1  0  0  0
 12 13  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1290299

>  <PubChem CID>
52948585

>  <Formula>
C23H23ClFNO4S

>  <Molecular Weight>
463.948000

>  <IUPAC Name>
2-[(1R)-9-[(1S)-1-(3-chlorophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C1=CC(=CC=C1)Cl)N2C3=C(CCCC3CC(=O)O)C4=CC(=CC(=C42)S(=O)(=O)C)F

>  <Isomeric SMILES>
C[C@@H](C1=CC(=CC=C1)Cl)N2C3=C(CCC[C@@H]3CC(=O)O)C4=CC(=CC(=C42)S(=O)(=O)C)F

>  <InChI Std. ID>
InChI=1S/C23H23ClFNO4S/c1-13(14-5-3-7-16(24)9-14)26-22-15(10-21(27)28)6-4-8-18(22)19-11-17(25)12-20(23(19)26)31(2,29)30/h3,5,7,9,11-13,15H,4,6,8,10H2,1-2H3,(H,27,28)/t13-,15+/m0/s1

>  <InChI Key>
AVMJTTDTMIDNFP-DZGCQCFKSA-N

