
 CHEMBL3894866

 44 46  0  0  0  0  0  0  0  0999 V2000
    4.5896   -0.8345    3.5782 C   0  0  0  0  0
    4.8340    0.6360    3.7626 C   0  0  0  0  0
    4.4952    1.6150    2.7888 C   0  0  0  0  0
    3.8560    1.5785    1.4934 C   0  0  0  0  0
    3.7928    2.8156    0.8693 C   0  0  0  0  0
    4.4665    4.0349    1.8681 S   0  0  0  0  0
    4.8313    2.9252    3.0940 C   0  0  0  0  0
    5.4036    3.3445    4.2350 N   0  0  0  0  0
    5.6633    2.4530    5.1589 N   0  0  0  0  0
    5.3942    1.1400    4.9518 C   0  0  0  0  0
    5.7621    0.2426    6.0992 C   0  0  0  0  0
    3.2243    3.1375   -0.4381 C   0  0  0  0  0
    2.6929    2.3014   -1.1663 O   0  0  0  0  0
    3.3092    4.4612   -0.8121 N   0  0  0  0  0
    2.8496    4.9445   -2.0899 C   0  0  0  0  0
    2.4729    6.3988   -1.9774 C   0  0  0  0  0
    3.4157    7.4073   -2.2215 C   0  0  0  0  0
    3.0568    8.7490   -2.0515 C   0  0  0  0  0
    1.7629    9.1030   -1.6629 C   0  0  0  0  0
    0.8273    8.1019   -1.4115 C   0  0  0  0  0
    1.1822    6.7592   -1.5591 C   0  0  0  0  0
    4.2534   10.0251   -2.3678 S   0  0  0  0  0
    5.2619    9.4697   -3.2496 O   0  0  0  0  0
    3.5258   11.2269   -2.7298 O   0  0  0  0  0
    4.9948   10.2861   -0.7774 C   0  0  0  0  0
    3.3536    0.4583    0.9208 N   0  0  0  0  0
    5.2473   -1.4476    4.2005 H   0  0  0  0  0
    4.7954   -1.1354    2.5470 H   0  0  0  0  0
    3.5513   -1.0745    3.8260 H   0  0  0  0  0
    6.0644    0.8315    6.9720 H   0  0  0  0  0
    6.6025   -0.4015    5.8233 H   0  0  0  0  0
    4.9074   -0.3722    6.3978 H   0  0  0  0  0
    3.8177    5.0945   -0.2096 H   0  0  0  0  0
    1.9993    4.3497   -2.4423 H   0  0  0  0  0
    3.6613    4.8076   -2.8134 H   0  0  0  0  0
    4.4223    7.1457   -2.5442 H   0  0  0  0  0
    1.4755   10.1470   -1.5572 H   0  0  0  0  0
   -0.1817    8.3650   -1.1017 H   0  0  0  0  0
    0.4423    5.9882   -1.3484 H   0  0  0  0  0
    4.2246   10.5963   -0.0687 H   0  0  0  0  0
    5.7445   11.0744   -0.8778 H   0  0  0  0  0
    5.4728    9.3604   -0.4504 H   0  0  0  0  0
    3.0785   -0.3531    1.4629 H   0  0  0  0  0
    2.8279    0.5357    0.0439 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2 10  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  2  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 12  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
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 11 31  1  0  0  0
 11 32  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
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 15 16  1  0  0  0
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 17 18  1  0  0  0
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 18 22  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 20 21  2  0  0  0
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 22 25  1  0  0  0
 22 24  2  0  0  0
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 26 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3894866

>  <PubChem CID>
89777190

>  <Formula>
C17H18N4O3S2

>  <Molecular Weight>
390.476000

>  <IUPAC Name>
5-amino-3,4-dimethyl-N-[(3-methylsulfonylphenyl)methyl]thieno[2,3-c]pyridazine-6-carboxamide

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C2C(=C(SC2=NN=C1C)C(=O)NCC3=CC(=CC=C3)S(=O)(=O)C)N

>  <Isomeric SMILES>
CC1=C2C(=C(SC2=NN=C1C)C(=O)NCC3=CC(=CC=C3)S(=O)(=O)C)N

>  <InChI Std. ID>
InChI=1S/C17H18N4O3S2/c1-9-10(2)20-21-17-13(9)14(18)15(25-17)16(22)19-8-11-5-4-6-12(7-11)26(3,23)24/h4-7H,8,18H2,1-3H3,(H,19,22)

>  <InChI Key>
NFYAIPMDEJDTJK-UHFFFAOYSA-N

