
 CHEMBL62445

 42 46  0  0  0  0  0  0  0  0999 V2000
    0.7133    0.3617   -1.7011 C   0  0  0  0  0
   -0.1798    1.3719   -0.9456 C   0  0  0  0  0
   -1.3969    0.7163   -0.4256 N   0  0  0  0  0
   -1.0680   -0.4761    0.3845 C   0  0  0  0  0
   -0.1612   -1.4536   -0.3944 C   0  0  0  0  0
    1.0799   -0.8191   -0.8924 N   0  0  0  0  0
   -2.5407    0.6852   -1.2297 C   0  0  0  0  0
   -3.0548   -0.4891   -1.5440 N   0  0  0  0  0
   -4.1881   -0.4849   -2.3763 C   0  0  0  0  0
   -4.7821    0.6378   -2.8604 C   0  0  0  0  0
   -4.2840    1.8689   -2.5194 N   0  0  0  0  0
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   -2.9259    3.2609   -1.4343 C   0  0  0  0  0
   -3.8690    4.0277   -2.1619 C   0  0  0  0  0
   -4.6911    3.1437   -2.8275 C   0  0  0  0  0
   -6.1077    0.3667   -3.8390 S   0  0  0  0  0
   -5.9447   -1.3522   -3.6376 C   0  0  0  0  0
   -4.8541   -1.6508   -2.8225 C   0  0  0  0  0
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    0.1156   -2.2868    0.2609 H   0  0  0  0  0
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    1.6203   -0.5029   -0.0872 H   0  0  0  0  0
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   -9.2802   -4.7737   -6.1107 H   0  0  0  0  0
   -6.8917   -5.3637   -5.7867 H   0  0  0  0  0
   -5.3648   -3.7959   -4.6657 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
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  4 30  1  0  0  0
  5  6  1  0  0  0
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  5 32  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 18  1  0  0  0
  9 10  2  0  0  0
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 23 41  1  0  0  0
 24 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL62445

>  <PubChem CID>
10568745

>  <Formula>
C19H18N4S

>  <Molecular Weight>
334.441000

>  <IUPAC Name>


>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1)C2=NC3=C(N4C2=CC=C4)SC(=C3)C5=CC=CC=C5

>  <Isomeric SMILES>
C1CN(CCN1)C2=NC3=C(N4C2=CC=C4)SC(=C3)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C19H18N4S/c1-2-5-14(6-3-1)17-13-15-19(24-17)23-10-4-7-16(23)18(21-15)22-11-8-20-9-12-22/h1-7,10,13,20H,8-9,11-12H2

>  <InChI Key>
DYFVORIBDGMRNZ-UHFFFAOYSA-N

