
 CHEMBL3331449

 52 56  0  0  0  0  0  0  0  0999 V2000
    3.8612   -6.8739   -5.8629 C   0  0  0  0  0
    4.9846   -6.1615   -5.1707 C   0  0  0  0  0
    6.1435   -5.7963   -5.8616 C   0  0  0  0  0
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    7.1202   -4.8918   -3.8202 C   0  0  0  0  0
    5.9440   -5.2419   -3.1405 C   0  0  0  0  0
    4.8948   -5.8813   -3.8046 C   0  0  0  0  0
    8.2633   -4.1697   -3.1422 C   0  0  0  0  0
    8.4449   -4.5435   -1.7475 N   0  0  0  0  0
    9.1269   -5.5861   -1.2318 C   0  0  0  0  0
    8.9878   -5.5306    0.1364 C   0  0  0  0  0
    9.6698   -6.6477    0.8594 C   0  0  0  0  0
   10.2285   -7.3535   -0.3576 C   0  0  0  0  0
    9.9324   -6.7652   -1.5752 C   0  0  0  0  0
   10.4629   -7.4537   -2.6811 C   0  0  0  0  0
   11.1560   -8.5721   -2.2201 C   0  0  0  0  0
   11.1448   -8.7443   -0.4984 S   0  0  0  0  0
   10.3245   -7.0898   -4.1142 C   0  0  0  0  0
    8.1970   -4.4070    0.4002 C   0  0  0  0  0
    7.8759   -3.7740   -0.7604 N   0  0  0  0  0
    7.7429   -3.9424    1.7166 C   0  0  0  0  0
    8.0872   -4.5023    2.7558 O   0  0  0  0  0
    6.9081   -2.8365    1.6373 N   0  0  0  0  0
    6.3246   -2.2987    2.7898 N   0  0  0  0  0
    7.0998   -1.1878    3.3428 C   0  0  0  0  0
    6.1393   -0.6207    4.3731 C   0  0  0  0  0
    4.7500   -0.8901    3.8011 C   0  0  0  0  0
    4.9791   -1.7685    2.5760 C   0  0  0  0  0
    3.9713   -6.8323   -6.9513 H   0  0  0  0  0
    2.9022   -6.4091   -5.6109 H   0  0  0  0  0
    3.8411   -7.9250   -5.5582 H   0  0  0  0  0
    6.2355   -6.0030   -6.9257 H   0  0  0  0  0
    8.0776   -4.8750   -5.7661 H   0  0  0  0  0
    5.8247   -5.0262   -2.0802 H   0  0  0  0  0
    4.0034   -6.1568   -3.2450 H   0  0  0  0  0
    8.0878   -3.0882   -3.1783 H   0  0  0  0  0
    9.2135   -4.3704   -3.6467 H   0  0  0  0  0
    8.9581   -7.2758    1.4014 H   0  0  0  0  0
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   11.6771   -9.3143   -2.8094 H   0  0  0  0  0
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    9.2823   -7.1821   -4.4312 H   0  0  0  0  0
   10.9270   -7.7464   -4.7510 H   0  0  0  0  0
    6.6983   -2.4854    0.7041 H   0  0  0  0  0
    7.3269   -0.4346    2.5773 H   0  0  0  0  0
    8.0372   -1.5190    3.8005 H   0  0  0  0  0
    6.2517   -1.1475    5.3289 H   0  0  0  0  0
    6.3114    0.4443    4.5548 H   0  0  0  0  0
    4.1313   -1.4022    4.5470 H   0  0  0  0  0
    4.2450    0.0420    3.5273 H   0  0  0  0  0
    4.2310   -2.5644    2.5036 H   0  0  0  0  0
    4.9242   -1.1568    1.6664 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 20  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
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 21 22  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3331449

>  <PubChem CID>
118713738

>  <Formula>
C22H24N4OS

>  <Molecular Weight>
392.521000

>  <IUPAC Name>
7-methyl-1-[(4-methylphenyl)methyl]-N-pyrrolidin-1-yl-4H-thieno[2,3]cyclopenta[2,4-b]pyrazole-3-carboxamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=C(C=C1)CN2C3=C(CC4=C3C(=CS4)C)C(=N2)C(=O)NN5CCCC5

>  <Isomeric SMILES>
CC1=CC=C(C=C1)CN2C3=C(CC4=C3C(=CS4)C)C(=N2)C(=O)NN5CCCC5

>  <InChI Std. ID>
InChI=1S/C22H24N4OS/c1-14-5-7-16(8-6-14)12-26-21-17(11-18-19(21)15(2)13-28-18)20(23-26)22(27)24-25-9-3-4-10-25/h5-8,13H,3-4,9-12H2,1-2H3,(H,24,27)

>  <InChI Key>
AMFMBLAUSLKVED-UHFFFAOYSA-N

