
 CHEMBL383224

 50 53  0  0  0  0  0  0  0  0999 V2000
    2.4558   -0.7627    1.2633 C   0  0  0  0  0
    2.3532    0.1437   -0.2956 S   0  0  0  0  0
    3.3154   -0.5091   -1.2466 O   0  0  0  0  0
    3.1515    1.6702    0.2475 C   0  0  0  0  0
    4.5613    1.7012    0.2839 C   0  0  0  0  0
    5.2647    2.8687    0.5402 C   0  0  0  0  0
    4.5770    4.0652    0.7037 C   0  0  0  0  0
    3.1673    4.0824    0.6611 C   0  0  0  0  0
    2.4517    2.8814    0.5016 C   0  0  0  0  0
    1.1020    3.2236    0.6475 N   0  0  0  0  0
    0.9592    4.6046    0.6248 C   0  0  0  0  0
    2.2293    5.1439    0.6457 C   0  0  0  0  0
    2.4765    6.6072    0.5328 C   0  0  0  0  0
    1.3851    7.2179   -0.3532 C   0  0  0  0  0
   -0.0041    6.9200    0.2245 C   0  0  0  0  0
   -0.3245    5.4088    0.4813 C   0  0  0  0  0
   -1.2516    5.3079    1.7009 C   0  0  0  0  0
   -2.5470    6.0352    1.4731 C   0  0  0  0  0
   -2.8378    7.1444    1.8872 O   0  0  0  0  0
   -3.4108    5.3335    0.7162 O   0  0  0  0  0
    0.0043    2.2949    0.9127 C   0  0  0  0  0
   -0.2211    2.0064    2.3903 C   0  0  0  0  0
   -1.2786    1.1489    2.7439 C   0  0  0  0  0
   -1.5878    0.9045    4.0859 C   0  0  0  0  0
   -0.8449    1.5118    5.0933 C   0  0  0  0  0
    0.2154    2.3517    4.7701 C   0  0  0  0  0
    0.5269    2.5922    3.4279 C   0  0  0  0  0
   -1.2436    1.2317    6.7429 Cl  0  0  0  0  0
    1.7959   -0.3008    1.9992 H   0  0  0  0  0
    3.4836   -0.7788    1.6312 H   0  0  0  0  0
    2.1253   -1.7884    1.0806 H   0  0  0  0  0
    5.1248    0.7933    0.0703 H   0  0  0  0  0
    6.3514    2.8590    0.5549 H   0  0  0  0  0
    5.1304    4.9911    0.8361 H   0  0  0  0  0
    2.4578    7.0614    1.5306 H   0  0  0  0  0
    3.4588    6.8083    0.0928 H   0  0  0  0  0
    1.5308    8.3015   -0.4243 H   0  0  0  0  0
    1.4525    6.8137   -1.3714 H   0  0  0  0  0
   -0.0860    7.4812    1.1652 H   0  0  0  0  0
   -0.7687    7.3372   -0.4430 H   0  0  0  0  0
   -0.8433    5.0294   -0.4098 H   0  0  0  0  0
   -0.7746    5.7175    2.5996 H   0  0  0  0  0
   -1.5171    4.2808    1.9510 H   0  0  0  0  0
   -4.1976    5.9170    0.6549 H   0  0  0  0  0
    0.1790    1.3677    0.3732 H   0  0  0  0  0
   -0.9018    2.7262    0.4742 H   0  0  0  0  0
   -1.8866    0.6788    1.9730 H   0  0  0  0  0
   -2.4183    0.2491    4.3382 H   0  0  0  0  0
    0.7973    2.8330    5.5519 H   0  0  0  0  0
    1.3541    3.2692    3.2195 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
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 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
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL383224

>  <PubChem CID>
14372505

>  <Formula>
C22H22ClNO3S

>  <Molecular Weight>
415.932000

>  <IUPAC Name>
2-[9-[(4-chlorophenyl)methyl]-8-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>
CS(=O)C1=CC=CC2=C1N(C3=C2CCCC3CC(=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)

>  <InChI Key>
BRVYETPRGCQZJA-UHFFFAOYSA-N

