
 CHEMBL520480

 48 51  0  0  0  0  0  0  0  0999 V2000
    2.5430    0.4729   -1.5811 C   0  0  0  0  0
    3.4398    0.4369   -0.0480 S   0  0  0  0  0
    2.6310   -0.1547    0.9957 O   0  0  0  0  0
    4.7420   -0.1315   -0.3549 O   0  0  0  0  0
    3.6935    2.1492    0.3514 C   0  0  0  0  0
    2.6567    3.0919    0.5670 C   0  0  0  0  0
    1.2345    3.1315    0.7742 C   0  0  0  0  0
    0.8196    4.4566    0.8067 C   0  0  0  0  0
   -0.5463    5.1095    0.8800 C   0  0  0  0  0
   -0.5571    6.6008    0.4511 C   0  0  0  0  0
    0.7111    7.0719   -0.2569 C   0  0  0  0  0
    1.9464    6.6600    0.5320 C   0  0  0  0  0
    1.9589    5.2174    0.6917 N   0  0  0  0  0
    3.0698    4.4242    0.6341 C   0  0  0  0  0
    4.3305    4.8979    0.6013 N   0  0  0  0  0
    5.2737    3.9483    0.5025 C   0  0  0  0  0
    5.0229    2.5997    0.3598 C   0  0  0  0  0
   -1.2465    4.9269    2.2373 C   0  0  0  0  0
   -0.4593    5.4391    3.4176 C   0  0  0  0  0
    0.2959    6.3952    3.4451 O   0  0  0  0  0
   -0.7308    4.7550    4.5459 O   0  0  0  0  0
    0.1649    1.7585    0.9819 S   0  0  0  0  0
    0.1547    1.5137    2.7586 C   0  0  0  0  0
    1.2635    1.7721    3.5741 C   0  0  0  0  0
    1.1888    1.6021    4.9603 C   0  0  0  0  0
    0.0036    1.1523    5.5473 C   0  0  0  0  0
   -1.0991    0.8665    4.7403 C   0  0  0  0  0
   -1.0221    1.0438    3.3550 C   0  0  0  0  0
   -0.1645    0.9339    7.2525 Cl  0  0  0  0  0
    2.5954    1.9833    5.8918 Cl  0  0  0  0  0
    3.1491    0.9931   -2.3272 H   0  0  0  0  0
    1.5866    0.9755   -1.4572 H   0  0  0  0  0
    2.3780   -0.5581   -1.9011 H   0  0  0  0  0
   -1.1652    4.5843    0.1370 H   0  0  0  0  0
   -0.7259    7.2539    1.3154 H   0  0  0  0  0
   -1.4198    6.7753   -0.2052 H   0  0  0  0  0
    0.6879    8.1607   -0.3759 H   0  0  0  0  0
    0.7477    6.6379   -1.2644 H   0  0  0  0  0
    1.9637    7.1013    1.5330 H   0  0  0  0  0
    2.8501    6.9649   -0.0047 H   0  0  0  0  0
    6.2965    4.3181    0.5153 H   0  0  0  0  0
    5.8589    1.9163    0.2384 H   0  0  0  0  0
   -1.4572    3.8673    2.4020 H   0  0  0  0  0
   -2.2150    5.4412    2.2361 H   0  0  0  0  0
   -0.1842    5.1958    5.2310 H   0  0  0  0  0
    2.2027    2.1049    3.1441 H   0  0  0  0  0
   -2.0260    0.5102    5.1838 H   0  0  0  0  0
   -1.8968    0.8201    2.7475 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5 17  1  0  0  0
  5  6  2  0  0  0
  6 14  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 22  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 41  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
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 28 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL520480

>  <PubChem CID>
10254794

>  <Formula>
C20H18Cl2N2O4S2

>  <Molecular Weight>
485.394000

>  <IUPAC Name>
2-[5-(3,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CS(=O)(=O)C1=C2C(=C3C(CCCN3C2=NC=C1)CC(=O)O)SC4=CC(=C(C=C4)Cl)Cl

>  <Isomeric SMILES>
CS(=O)(=O)C1=C2C(=C3C(CCCN3C2=NC=C1)CC(=O)O)SC4=CC(=C(C=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C20H18Cl2N2O4S2/c1-30(27,28)15-6-7-23-20-17(15)19(29-12-4-5-13(21)14(22)10-12)18-11(9-16(25)26)3-2-8-24(18)20/h4-7,10-11H,2-3,8-9H2,1H3,(H,25,26)

>  <InChI Key>
ANSZFKJHEBXZMZ-UHFFFAOYSA-N

