
 CHEMBL518988

 51 54  0  0  0  0  0  0  0  0999 V2000
    2.3649    0.2656   -2.0916 C   0  0  0  0  0
    2.1207    0.4063   -0.5832 C   0  0  0  0  0
    2.7463   -0.7594    0.1787 C   0  0  0  0  0
    2.6487    1.7433   -0.0988 C   0  0  0  0  0
    4.0014    1.9207   -0.2502 N   0  0  0  0  0
    4.5622    3.1241   -0.0420 C   0  0  0  0  0
    3.8584    4.2621    0.2844 C   0  0  0  0  0
    2.4821    4.0952    0.4532 C   0  0  0  0  0
    1.8626    2.8443    0.3463 C   0  0  0  0  0
    0.4973    3.0592    0.7422 C   0  0  0  0  0
    0.2607    4.4253    0.8447 C   0  0  0  0  0
    1.4930    5.0268    0.6812 N   0  0  0  0  0
    1.7038    6.4665    0.6716 C   0  0  0  0  0
    0.4532    7.2086    0.2338 C   0  0  0  0  0
   -0.7171    6.7667    1.0990 C   0  0  0  0  0
   -1.0177    5.2536    0.9620 C   0  0  0  0  0
   -1.9501    4.8229    2.1039 C   0  0  0  0  0
   -3.2173    5.6319    2.1442 C   0  0  0  0  0
   -3.5956    6.3236    3.0727 O   0  0  0  0  0
   -3.9559    5.5166    1.0252 O   0  0  0  0  0
   -0.6777    1.7902    1.0369 S   0  0  0  0  0
   -0.3360    1.2988    2.7286 C   0  0  0  0  0
   -0.6045   -0.0239    3.1038 C   0  0  0  0  0
   -0.4097   -0.4496    4.4256 C   0  0  0  0  0
    0.0539    0.4495    5.3911 C   0  0  0  0  0
    0.3245    1.7689    5.0265 C   0  0  0  0  0
    0.1330    2.1873    3.7050 C   0  0  0  0  0
    0.2998    0.0023    7.0413 Cl  0  0  0  0  0
   -0.7713   -2.0981    4.8004 Cl  0  0  0  0  0
    1.9094    1.0982   -2.6408 H   0  0  0  0  0
    1.9280   -0.6644   -2.4712 H   0  0  0  0  0
    3.4342    0.2550   -2.3333 H   0  0  0  0  0
    1.0422    0.3496   -0.4413 H   0  0  0  0  0
    3.8307   -0.8105    0.0269 H   0  0  0  0  0
    2.3188   -1.7111   -0.1575 H   0  0  0  0  0
    2.5614   -0.6678    1.2543 H   0  0  0  0  0
    5.6389    3.1583   -0.1850 H   0  0  0  0  0
    4.3539    5.2186    0.3907 H   0  0  0  0  0
    2.0003    6.7454    1.6892 H   0  0  0  0  0
    2.5252    6.6978   -0.0132 H   0  0  0  0  0
    0.6085    8.2864    0.3312 H   0  0  0  0  0
    0.2354    7.0008   -0.8212 H   0  0  0  0  0
   -0.4943    7.0132    2.1458 H   0  0  0  0  0
   -1.6033    7.3492    0.8197 H   0  0  0  0  0
   -1.5457    5.1153    0.0073 H   0  0  0  0  0
   -1.4467    4.9298    3.0727 H   0  0  0  0  0
   -2.2641    3.7804    2.0261 H   0  0  0  0  0
   -4.7499    6.0647    1.1995 H   0  0  0  0  0
   -0.9757   -0.7329    2.3659 H   0  0  0  0  0
    0.6820    2.4815    5.7676 H   0  0  0  0  0
    0.3482    3.2242    3.4646 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 21  1  0  0  0
 11 16  1  0  0  0
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 12 13  1  0  0  0
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 20 48  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 29  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL518988

>  <PubChem CID>
44591537

>  <Formula>
C22H22Cl2N2O2S

>  <Molecular Weight>
449.390000

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

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C22H22Cl2N2O2S/c1-12(2)20-19-17(7-8-25-20)26-9-3-4-13(10-18(27)28)21(26)22(19)29-14-5-6-15(23)16(24)11-14/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,27,28)

>  <InChI Key>
BDEJQAFLKBWLRG-UHFFFAOYSA-N

