
 CHEMBL1357046

 44 47  0  0  0  0  0  0  0  0999 V2000
   -0.1873    2.1865    2.0670 C   0  0  0  0  0
    1.2712    1.9584    1.9560 C   0  0  0  0  0
    2.3148    2.7946    1.6127 C   0  0  0  0  0
    3.4447    1.9479    1.6860 C   0  0  0  0  0
    3.0312    0.7162    2.0570 C   0  0  0  0  0
    1.6884    0.6890    2.2420 O   0  0  0  0  0
    4.1010   -0.1877    2.1409 C   0  0  0  0  0
    5.1993    0.5793    1.7790 C   0  0  0  0  0
    4.8104    1.8834    1.5221 N   0  0  0  0  0
    5.7428    2.8465    1.1686 C   0  0  0  0  0
    7.0066    2.5576    1.0516 N   0  0  0  0  0
    7.4468    1.2271    1.2796 N   0  0  0  0  0
    6.5979    0.3078    1.6320 C   0  0  0  0  0
    7.1482   -1.3102    1.9622 S   0  0  0  0  0
    8.7147   -0.9134    2.7990 C   0  0  0  0  0
    8.4366   -0.1831    4.1053 C   0  0  0  0  0
    8.2152   -0.8134    5.1377 O   0  0  0  0  0
    8.4578    1.1986    3.9882 N   0  0  0  0  0
    8.0639    2.1436    4.9671 C   0  0  0  0  0
    8.4616    3.4975    4.8479 C   0  0  0  0  0
    8.0769    4.3967    5.8684 C   0  0  0  0  0
    7.2696    3.9869    6.9327 C   0  0  0  0  0
    6.8447    2.6692    7.0128 C   0  0  0  0  0
    7.2482    1.7557    6.0415 C   0  0  0  0  0
    8.5979    6.0488    5.8891 Cl  0  0  0  0  0
    9.3820    3.9611    3.7450 C   0  0  0  0  0
    5.2216    4.2258    0.9339 C   0  0  0  0  0
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   -0.4958    2.1748    3.1168 H   0  0  0  0  0
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    4.0715   -1.2330    2.4124 H   0  0  0  0  0
    9.3776   -0.3334    2.1499 H   0  0  0  0  0
    9.2375   -1.8461    3.0344 H   0  0  0  0  0
    8.7520    1.5700    3.0890 H   0  0  0  0  0
    6.9765    4.6909    7.7072 H   0  0  0  0  0
    6.2099    2.3440    7.8320 H   0  0  0  0  0
    6.8829    0.7354    6.1364 H   0  0  0  0  0
    9.2055    3.4380    2.8033 H   0  0  0  0  0
   10.4236    3.8094    4.0460 H   0  0  0  0  0
    9.2359    5.0184    3.5033 H   0  0  0  0  0
    6.0479    4.8969    0.6817 H   0  0  0  0  0
    4.7351    4.6071    1.8363 H   0  0  0  0  0
    4.5141    4.2263    0.0998 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
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  1 30  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1357046

>  <PubChem CID>
16018776

>  <Formula>
C19H17ClN4O2S

>  <Molecular Weight>
400.881000

>  <IUPAC Name>
N-(3-chloro-2-methylphenyl)-2-(1,7-dimethylfuro[3,4]pyrrolo[3,5-c][1,2,4]triazin-4-yl)sulfanylacetamide

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC2=C(O1)C=C3N2C(=NN=C3SCC(=O)NC4=C(C(=CC=C4)Cl)C)C

>  <Isomeric SMILES>
CC1=CC2=C(O1)C=C3N2C(=NN=C3SCC(=O)NC4=C(C(=CC=C4)Cl)C)C

>  <InChI Std. ID>
InChI=1S/C19H17ClN4O2S/c1-10-7-15-17(26-10)8-16-19(23-22-12(3)24(15)16)27-9-18(25)21-14-6-4-5-13(20)11(14)2/h4-8H,9H2,1-3H3,(H,21,25)

>  <InChI Key>
ADEOPIWYDQUJOO-UHFFFAOYSA-N

