
 CHEMBL3422874

 46 49  0  0  0  0  0  0  0  0999 V2000
    7.0015   -1.7690    3.6505 C   0  0  0  0  0
    6.4745   -0.6498    2.8415 C   0  0  0  0  0
    6.3285   -0.4781    1.4849 C   0  0  0  0  0
    5.8347    0.8475    1.3055 C   0  0  0  0  0
    5.6156    1.4201    2.5052 N   0  0  0  0  0
    6.0164    0.5063    3.4011 N   0  0  0  0  0
    5.5959    1.4866   -0.0128 C   0  0  0  0  0
    5.5543    0.7762   -1.0217 O   0  0  0  0  0
    5.4654    2.8851   -0.1212 N   0  0  0  0  0
    5.1378    3.4302   -1.4495 C   0  0  0  0  0
    5.7859    4.7970   -1.7170 C   0  0  0  0  0
    5.5071    5.7238   -0.5774 C   0  0  0  0  0
    5.2898    5.2090    0.6804 C   0  0  0  0  0
    5.3046    3.7572    1.0562 C   0  0  0  0  0
    5.0142    6.4238    1.8332 S   0  0  0  0  0
    5.1699    7.6871    0.6661 C   0  0  0  0  0
    5.4516    7.1562   -0.5857 C   0  0  0  0  0
    5.6873    7.9351   -1.7665 C   0  0  0  0  0
    5.8635    8.5415   -2.7383 N   0  0  0  0  0
    5.0346    8.9696    1.1121 N   0  0  0  0  0
    4.4910   10.0314    0.2814 C   0  0  0  0  0
    4.4246   11.3142    1.0757 C   0  0  0  0  0
    5.5420   12.1603    1.1401 C   0  0  0  0  0
    5.4859   13.3557    1.8573 C   0  0  0  0  0
    4.3176   13.7109    2.5283 C   0  0  0  0  0
    3.2082   12.8673    2.4907 C   0  0  0  0  0
    3.2611   11.6715    1.7717 C   0  0  0  0  0
    7.5174   -2.4989    3.0186 H   0  0  0  0  0
    6.1896   -2.2817    4.1748 H   0  0  0  0  0
    7.7182   -1.4043    4.3939 H   0  0  0  0  0
    6.5791   -1.1834    0.7032 H   0  0  0  0  0
    5.9619    0.7444    4.3863 H   0  0  0  0  0
    4.0444    3.5083   -1.4983 H   0  0  0  0  0
    5.4480    2.7394   -2.2408 H   0  0  0  0  0
    5.4074    5.2027   -2.6610 H   0  0  0  0  0
    6.8725    4.6785   -1.8133 H   0  0  0  0  0
    6.1536    3.5961    1.7274 H   0  0  0  0  0
    4.3640    3.4886    1.5494 H   0  0  0  0  0
    4.7618    9.0655    2.0897 H   0  0  0  0  0
    3.4895    9.7650   -0.0781 H   0  0  0  0  0
    5.1183   10.2126   -0.5963 H   0  0  0  0  0
    6.4614   11.8904    0.6239 H   0  0  0  0  0
    6.3535   14.0096    1.8900 H   0  0  0  0  0
    4.2729   14.6448    3.0824 H   0  0  0  0  0
    2.2997   13.1440    3.0195 H   0  0  0  0  0
    2.3868   11.0248    1.7510 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  6 32  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
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 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 18 19  3  0  0  0
 20 21  1  0  0  0
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 21 22  1  0  0  0
 21 40  1  0  0  0
 21 41  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
 24 25  2  0  0  0
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 27 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3422874

>  <PubChem CID>
118735958

>  <Formula>
C20H19N5OS

>  <Molecular Weight>
377.466000

>  <IUPAC Name>
2-(benzylamino)-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=NN1)C(=O)N2CCC3=C(C2)SC(=C3C#N)NCC4=CC=CC=C4

>  <Isomeric SMILES>
CC1=CC(=NN1)C(=O)N2CCC3=C(C2)SC(=C3C#N)NCC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C20H19N5OS/c1-13-9-17(24-23-13)20(26)25-8-7-15-16(10-21)19(27-18(15)12-25)22-11-14-5-3-2-4-6-14/h2-6,9,22H,7-8,11-12H2,1H3,(H,23,24)

>  <InChI Key>
ONWHHBPKKHKAJJ-UHFFFAOYSA-N

