
 CHEMBL3422887

 46 49  0  0  0  0  0  0  0  0999 V2000
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   -2.4308    0.4490    0.8219 C   0  0  0  0  0
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   -0.0768   -0.9382    0.3559 C   0  0  0  0  0
   -0.0063    0.4382    0.2393 C   0  0  0  0  0
    1.3490    0.8847    0.0971 C   0  0  0  0  0
    2.2585   -0.1603    0.1585 C   0  0  0  0  0
    1.4567   -1.6605    0.4178 S   0  0  0  0  0
    3.6192   -0.1701    0.0702 N   0  0  0  0  0
    4.2731    0.5113   -1.0449 C   0  0  0  0  0
    5.5318   -0.2368   -1.4282 C   0  0  0  0  0
    6.7979    0.3197   -1.1903 C   0  0  0  0  0
    7.9531   -0.3840   -1.5367 C   0  0  0  0  0
    7.8443   -1.6446   -2.1120 C   0  0  0  0  0
    6.6012   -2.2162   -2.3530 C   0  0  0  0  0
    5.4449   -1.5125   -2.0155 C   0  0  0  0  0
    8.9543   -2.3196   -2.4377 F   0  0  0  0  0
    1.7261    2.2555   -0.0708 C   0  0  0  0  0
    2.0168    3.3707   -0.2303 N   0  0  0  0  0
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   -4.0556   -0.1142   -1.3142 O   0  0  0  0  0
   -3.4650   -2.3419   -1.5834 C   0  0  0  0  0
   -3.5920   -3.5451   -0.8798 C   0  0  0  0  0
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    6.5412   -3.2034   -2.7998 H   0  0  0  0  0
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   -3.6790   -3.5452   -4.7638 H   0  0  0  0  0
   -3.4624   -1.4054   -3.5317 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
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  2 32  1  0  0  0
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  3 21  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3422887

>  <PubChem CID>
118735971

>  <Formula>
C22H18FN3OS

>  <Molecular Weight>
391.464000

>  <IUPAC Name>
6-benzoyl-2-[(4-fluorophenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CC2=C1C(=C(S2)NCC3=CC=C(C=C3)F)C#N)C(=O)C4=CC=CC=C4

>  <Isomeric SMILES>
C1CN(CC2=C1C(=C(S2)NCC3=CC=C(C=C3)F)C#N)C(=O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C22H18FN3OS/c23-17-8-6-15(7-9-17)13-25-21-19(12-24)18-10-11-26(14-20(18)28-21)22(27)16-4-2-1-3-5-16/h1-9,25H,10-11,13-14H2

>  <InChI Key>
BJGAJTMYBFSCLX-UHFFFAOYSA-N

