
 CHEMBL474502

 48 51  0  0  0  0  0  0  0  0999 V2000
    4.8199   -0.3274   -0.2369 C   0  0  0  0  0
    3.2392    0.3523    0.1800 S   0  0  0  0  0
    2.4082    0.2299   -1.0072 O   0  0  0  0  0
    2.8435   -0.2442    1.4431 O   0  0  0  0  0
    3.5301    2.0783    0.4595 C   0  0  0  0  0
    4.8543    2.4159    0.4111 N   0  0  0  0  0
    5.1987    3.7115    0.5205 C   0  0  0  0  0
    4.2976    4.7534    0.6276 C   0  0  0  0  0
    2.9471    4.3925    0.6679 C   0  0  0  0  0
    2.5320    3.0537    0.6400 C   0  0  0  0  0
    1.1136    3.0810    0.8505 C   0  0  0  0  0
    0.6859    4.3994    0.8660 C   0  0  0  0  0
    1.8134    5.1707    0.7007 N   0  0  0  0  0
    1.7666    6.6084    0.4843 C   0  0  0  0  0
    0.4835    6.9895   -0.2413 C   0  0  0  0  0
   -0.7219    6.5321    0.5711 C   0  0  0  0  0
   -0.6925    5.0281    0.9449 C   0  0  0  0  0
   -1.4088    4.7982    2.2858 C   0  0  0  0  0
   -0.6889    5.3502    3.4904 C   0  0  0  0  0
    0.3071    6.0536    3.5173 O   0  0  0  0  0
   -1.3201    5.0243    4.6370 O   0  0  0  0  0
    0.0811    1.6822    1.0693 S   0  0  0  0  0
    0.1149    1.4127    2.8421 C   0  0  0  0  0
    1.2184    1.7201    3.6476 C   0  0  0  0  0
    1.1840    1.4988    5.0287 C   0  0  0  0  0
    0.0406    0.9581    5.6209 C   0  0  0  0  0
   -1.0599    0.6346    4.8253 C   0  0  0  0  0
   -1.0204    0.8574    3.4446 C   0  0  0  0  0
   -0.0770    0.6705    7.3197 Cl  0  0  0  0  0
    2.5880    1.9254    5.9437 Cl  0  0  0  0  0
    5.4957   -0.2258    0.6146 H   0  0  0  0  0
    5.2164    0.1858   -1.1174 H   0  0  0  0  0
    4.6825   -1.3859   -0.4685 H   0  0  0  0  0
    6.2678    3.9084    0.5023 H   0  0  0  0  0
    4.6291    5.7829    0.6856 H   0  0  0  0  0
    1.8406    7.0863    1.4670 H   0  0  0  0  0
    2.6311    6.9000   -0.1196 H   0  0  0  0  0
    0.4450    8.0743   -0.3887 H   0  0  0  0  0
    0.4563    6.5247   -1.2350 H   0  0  0  0  0
   -0.7799    7.1580    1.4696 H   0  0  0  0  0
   -1.6424    6.7446    0.0124 H   0  0  0  0  0
   -1.2908    4.5175    0.1755 H   0  0  0  0  0
   -1.5675    3.7305    2.4540 H   0  0  0  0  0
   -2.3981    5.2713    2.2491 H   0  0  0  0  0
   -0.7843    5.4525    5.3378 H   0  0  0  0  0
    2.1273    2.1239    3.2149 H   0  0  0  0  0
   -1.9542    0.2068    5.2722 H   0  0  0  0  0
   -1.8893    0.5941    2.8442 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  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
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  9 13  1  0  0  0
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 15 16  1  0  0  0
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 17 18  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL474502

>  <PubChem CID>
10028338

>  <Formula>
C20H18Cl2N2O4S2

>  <Molecular Weight>
485.394000

>  <IUPAC Name>
2-[10-(3,4-dichlorophenyl)sulfanyl-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CS(=O)(=O)C1=NC=CC2=C1C(=C3N2CCCC3CC(=O)O)SC4=CC(=C(C=C4)Cl)Cl

>  <Isomeric SMILES>
CS(=O)(=O)C1=NC=CC2=C1C(=C3N2CCCC3CC(=O)O)SC4=CC(=C(C=C4)Cl)Cl

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

>  <InChI Key>
AZEWLQWEZLEILO-UHFFFAOYSA-N

