
 CHEMBL1472621

 60 63  0  0  0  0  0  0  0  0999 V2000
    1.3457    0.1892   -0.4102 C   0  0  0  0  0
    2.7823    0.3187    0.0200 C   0  0  0  0  0
    3.4095    1.5582    0.1779 C   0  0  0  0  0
    4.7494    1.6063    0.6586 C   0  0  0  0  0
    5.4375    0.3643    0.8409 C   0  0  0  0  0
    6.7820   -0.0157    1.2177 C   0  0  0  0  0
    7.0162   -1.3812    1.1516 C   0  0  0  0  0
    5.5818   -2.2271    0.7768 S   0  0  0  0  0
    4.6963   -0.7864    0.5926 C   0  0  0  0  0
    3.4041   -0.8617    0.2277 N   0  0  0  0  0
    8.2872   -2.0734    1.3544 C   0  0  0  0  0
    9.3655   -1.4807    1.3578 O   0  0  0  0  0
    8.2139   -3.4348    1.5688 N   0  0  0  0  0
    9.3941   -4.2710    1.6980 C   0  0  0  0  0
    9.6356   -5.0655    0.4195 C   0  0  0  0  0
   10.8549   -5.9728    0.5283 C   0  0  0  0  0
   12.0231   -5.1731    0.6852 O   0  0  0  0  0
   13.2049   -5.9615    0.7251 C   0  0  0  0  0
    7.7636    0.8479    1.5641 N   0  0  0  0  0
    5.4274    2.8796    0.9669 C   0  0  0  0  0
    6.5451    3.3119    0.2290 C   0  0  0  0  0
    7.1331    4.5555    0.4761 C   0  0  0  0  0
    6.5929    5.3939    1.4481 C   0  0  0  0  0
    5.4863    4.9908    2.1883 C   0  0  0  0  0
    4.9138    3.7376    1.9547 C   0  0  0  0  0
    7.3599    7.0929    1.7516 Br  0  0  0  0  0
    2.6732    2.8020   -0.2107 C   0  0  0  0  0
    1.5295    2.9754    0.1942 O   0  0  0  0  0
    3.3965    3.6688   -1.0132 N   0  0  0  0  0
    3.0193    4.9459   -1.4715 C   0  0  0  0  0
    1.7045    5.4059   -1.5021 C   0  0  0  0  0
    1.4175    6.6810   -2.0039 C   0  0  0  0  0
    2.4485    7.5025   -2.4538 C   0  0  0  0  0
    3.7659    7.0624   -2.4145 C   0  0  0  0  0
    4.0493    5.7798   -1.9354 C   0  0  0  0  0
    2.0923    9.0703   -3.0690 Cl  0  0  0  0  0
    1.1743    0.7045   -1.3613 H   0  0  0  0  0
    0.6770    0.5898    0.3584 H   0  0  0  0  0
    1.0791   -0.8624   -0.5546 H   0  0  0  0  0
    7.3002   -3.8686    1.5796 H   0  0  0  0  0
    9.2132   -4.9465    2.5413 H   0  0  0  0  0
   10.2635   -3.6517    1.9441 H   0  0  0  0  0
    9.7713   -4.3668   -0.4161 H   0  0  0  0  0
    8.7507   -5.6732    0.1926 H   0  0  0  0  0
   10.9429   -6.5708   -0.3860 H   0  0  0  0  0
   10.7536   -6.6504    1.3840 H   0  0  0  0  0
   14.0615   -5.2918    0.8413 H   0  0  0  0  0
   13.3238   -6.5217   -0.2070 H   0  0  0  0  0
   13.1783   -6.6473    1.5774 H   0  0  0  0  0
    7.5780    1.7648    1.9587 H   0  0  0  0  0
    8.6972    0.4979    1.8007 H   0  0  0  0  0
    6.9755    2.6723   -0.5406 H   0  0  0  0  0
    8.0038    4.8608   -0.0985 H   0  0  0  0  0
    5.0509    5.6462    2.9406 H   0  0  0  0  0
    4.0368    3.4489    2.5355 H   0  0  0  0  0
    4.3561    3.4186   -1.2071 H   0  0  0  0  0
    0.8792    4.7819   -1.1676 H   0  0  0  0  0
    0.3868    7.0203   -2.0424 H   0  0  0  0  0
    4.5757    7.7027   -2.7487 H   0  0  0  0  0
    5.0844    5.4563   -1.9041 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  2  0  0  0
  2 10  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  2  0  0  0
  4 20  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6 19  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
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 20 21  2  0  0  0
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 29 30  1  0  0  0
 29 56  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 57  1  0  0  0
 32 33  2  0  0  0
 32 58  1  0  0  0
 33 34  1  0  0  0
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 34 35  2  0  0  0
 34 59  1  0  0  0
 35 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1472621

>  <PubChem CID>
15988292

>  <Formula>
C26H24BrClN4O3S

>  <Molecular Weight>
587.917000

>  <IUPAC Name>
3-amino-4-(4-bromophenyl)-5-N-(4-chlorophenyl)-2-N-(3-methoxypropyl)-6-methylthieno[2,3-b]pyridine-2,5-dicarboxamide

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C(=C2C(=C(SC2=N1)C(=O)NCCCOC)N)C3=CC=C(C=C3)Br)C(=O)NC4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CC1=C(C(=C2C(=C(SC2=N1)C(=O)NCCCOC)N)C3=CC=C(C=C3)Br)C(=O)NC4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C26H24BrClN4O3S/c1-14-19(24(33)32-18-10-8-17(28)9-11-18)20(15-4-6-16(27)7-5-15)21-22(29)23(36-26(21)31-14)25(34)30-12-3-13-35-2/h4-11H,3,12-13,29H2,1-2H3,(H,30,34)(H,32,33)

>  <InChI Key>
AGRYUJYNZSSDRG-UHFFFAOYSA-N

