
 SCHEMBL6117861

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    2.4956   -0.0745    0.2962 O   0  0  0  0  0
    3.2412    1.0767    0.2633 C   0  0  0  0  0
    2.5539    2.2887    0.3838 C   0  0  0  0  0
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    4.6263    3.5177    0.2448 C   0  0  0  0  0
    5.3243    2.3261    0.0701 C   0  0  0  0  0
    4.6289    1.0969    0.0781 C   0  0  0  0  0
    6.6839    2.6682   -0.1101 C   0  0  0  0  0
    6.8266    4.0424   -0.0075 C   0  0  0  0  0
    5.5640    4.5535    0.2588 N   0  0  0  0  0
    5.1848    5.9550    0.4249 C   0  0  0  0  0
    5.1249    6.3588    1.8817 C   0  0  0  0  0
    3.9467    6.2428    2.6181 C   0  0  0  0  0
    3.9417    6.6002    3.9646 C   0  0  0  0  0
    5.1104    7.0665    4.5533 C   0  0  0  0  0
    6.2452    7.1714    3.7607 C   0  0  0  0  0
    6.2599    6.8403    2.4420 N   0  0  0  0  0
    7.5407    7.6727    4.3136 C   0  0  0  0  0
    8.5401    7.9712    3.6818 O   0  0  0  0  0
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    9.2679    4.0776   -0.6682 C   0  0  0  0  0
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    7.4802    1.9569   -0.2858 H   0  0  0  0  0
    4.2110    6.1054   -0.0554 H   0  0  0  0  0
    5.8788    6.5801   -0.1398 H   0  0  0  0  0
    3.0301    5.8805    2.1657 H   0  0  0  0  0
    3.0311    6.5095    4.5517 H   0  0  0  0  0
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    8.4483    8.0642    5.8657 H   0  0  0  0  0
    9.3416    3.0589   -1.0181 H   0  0  0  0  0
   10.3370    7.3198    0.0986 H   0  0  0  0  0
    7.8608    6.8252    0.6101 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL6117861

>  <PubChem CID>
69670943

>  <Formula>
C20H15ClN2O3S

>  <Molecular Weight>
398.861000

>  <IUPAC Name>
6-[(6-chloro-5-methoxy-2-thiophen-3-ylindol-1-yl)methyl]pyridine-2-carboxylic acid

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C=C2C(=C1)C=C(N2CC3=CC=CC(=N3)C(=O)O)C4=CSC=C4)Cl

>  <Isomeric SMILES>
COC1=C(C=C2C(=C1)C=C(N2CC3=CC=CC(=N3)C(=O)O)C4=CSC=C4)Cl

>  <InChI Std. ID>
InChI=1S/C20H15ClN2O3S/c1-26-19-8-13-7-17(12-5-6-27-11-12)23(18(13)9-15(19)21)10-14-3-2-4-16(22-14)20(24)25/h2-9,11H,10H2,1H3,(H,24,25)

>  <InChI Key>
RWYDYTGAATYIBK-UHFFFAOYSA-N

