
 CHEMBL406649

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.9641    0.6536    2.3517 C   0  0  0  0  0
    3.8238    0.5319    0.8039 S   0  0  0  0  0
    5.1454    0.0151    1.1208 O   0  0  0  0  0
    3.0077   -0.1557   -0.1726 O   0  0  0  0  0
    4.0266    2.2249    0.2744 C   0  0  0  0  0
    2.9513    3.1141   -0.0189 C   0  0  0  0  0
    3.3024    4.4628   -0.2791 C   0  0  0  0  0
    4.6217    4.9283   -0.3143 C   0  0  0  0  0
    5.6339    4.0144   -0.0711 C   0  0  0  0  0
    5.3586    2.6916    0.2242 C   0  0  0  0  0
    6.9070    4.4289   -0.0985 F   0  0  0  0  0
    2.1413    5.1353   -0.4719 N   0  0  0  0  0
    1.8303    6.5055   -0.8246 C   0  0  0  0  0
    0.3049    6.5642   -0.6678 C   0  0  0  0  0
   -0.2086    5.0919   -0.5689 C   0  0  0  0  0
    1.0562    4.3326   -0.3578 C   0  0  0  0  0
    1.5088    3.0521   -0.1675 C   0  0  0  0  0
    0.4546    1.6631   -0.1579 S   0  0  0  0  0
    0.3796    1.1139   -1.8620 C   0  0  0  0  0
   -0.4093   -0.0117   -2.1385 C   0  0  0  0  0
   -0.4987   -0.5319   -3.4354 C   0  0  0  0  0
    0.2025    0.0641   -4.4905 C   0  0  0  0  0
    0.9767    1.2013   -4.2211 C   0  0  0  0  0
    1.0634    1.7190   -2.9221 C   0  0  0  0  0
    0.1496   -0.5016   -5.8886 C   0  0  0  0  0
   -0.3557    0.3856   -6.7908 F   0  0  0  0  0
    1.3802   -0.8486   -6.3587 F   0  0  0  0  0
   -0.6196   -1.6210   -5.9982 F   0  0  0  0  0
   -1.2022    4.9147    0.5770 C   0  0  0  0  0
   -2.4325    5.7421    0.3442 C   0  0  0  0  0
   -3.1492    5.7140   -0.6416 O   0  0  0  0  0
   -2.6891    6.5907    1.3570 O   0  0  0  0  0
    1.9918    1.1211    2.2205 H   0  0  0  0  0
    3.5742    1.2404    3.0431 H   0  0  0  0  0
    2.8364   -0.3566    2.7462 H   0  0  0  0  0
    4.8613    5.9648   -0.5253 H   0  0  0  0  0
    6.1988    2.0327    0.4264 H   0  0  0  0  0
    2.3479    7.1797   -0.1373 H   0  0  0  0  0
    2.1509    6.6700   -1.8570 H   0  0  0  0  0
    0.0595    7.1344    0.2369 H   0  0  0  0  0
   -0.1611    7.0914   -1.5078 H   0  0  0  0  0
   -0.6584    4.7987   -1.5256 H   0  0  0  0  0
   -0.9536   -0.5099   -1.3384 H   0  0  0  0  0
   -1.1099   -1.4164   -3.6101 H   0  0  0  0  0
    1.5323    1.6846   -5.0239 H   0  0  0  0  0
    1.6892    2.5919   -2.7654 H   0  0  0  0  0
   -0.7442    5.1960    1.5341 H   0  0  0  0  0
   -1.5240    3.8733    0.6818 H   0  0  0  0  0
   -3.5055    7.0592    1.0813 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 17  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 37  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 29  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
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 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 45  1  0  0  0
 24 46  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 29 30  1  0  0  0
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 30 32  1  0  0  0
 30 31  2  0  0  0
 32 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL406649

>  <PubChem CID>
44450410

>  <Formula>
C21H17F4NO4S2

>  <Molecular Weight>
487.484000

>  <IUPAC Name>
2-[7-fluoro-5-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]sulfanyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CS(=O)(=O)C1=C2C(=CC(=C1)F)N3CCC(C3=C2SC4=CC=C(C=C4)C(F)(F)F)CC(=O)O

>  <Isomeric SMILES>
CS(=O)(=O)C1=C2C(=CC(=C1)F)N3CCC(C3=C2SC4=CC=C(C=C4)C(F)(F)F)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C21H17F4NO4S2/c1-32(29,30)16-10-13(22)9-15-18(16)20(19-11(8-17(27)28)6-7-26(15)19)31-14-4-2-12(3-5-14)21(23,24)25/h2-5,9-11H,6-8H2,1H3,(H,27,28)

>  <InChI Key>
BEQASZAURDGDEF-UHFFFAOYSA-N

