
 CHEMBL2057417

 38 40  0  0  0  0  0  0  0  0999 V2000
    0.7643   -0.7831   -0.6574 C   0  0  0  0  0
    2.1673   -0.6586   -0.1230 C   0  0  0  0  0
    2.7237    0.6059    0.2528 C   0  0  0  0  0
    2.2152    1.9605    0.2838 C   0  0  0  0  0
    3.1463    2.8969    0.7072 C   0  0  0  0  0
    4.6372    2.1479    1.0799 S   0  0  0  0  0
    4.0417    0.6047    0.6976 C   0  0  0  0  0
    4.8535   -0.4573    0.8441 N   0  0  0  0  0
    4.2990   -1.6465    0.5315 C   0  0  0  0  0
    2.9887   -1.7968    0.0617 C   0  0  0  0  0
    2.3845   -3.3897   -0.2788 Cl  0  0  0  0  0
    5.2095   -2.8299    0.7219 C   0  0  0  0  0
    2.9585    4.3351    0.8708 C   0  0  0  0  0
    1.8850    4.9022    0.6643 O   0  0  0  0  0
    4.0621    5.0494    1.2878 N   0  0  0  0  0
    4.0052    6.4740    1.4917 C   0  0  0  0  0
    5.3183    6.9915    2.0044 C   0  0  0  0  0
    6.3143    7.4163    1.1207 C   0  0  0  0  0
    7.5220    7.8530    1.6418 C   0  0  0  0  0
    7.8018    7.8864    2.9618 N   0  0  0  0  0
    6.8316    7.4625    3.7988 C   0  0  0  0  0
    5.5927    7.0082    3.3750 C   0  0  0  0  0
    0.9523    2.3146   -0.0548 N   0  0  0  0  0
    0.5815   -1.7185   -1.1914 H   0  0  0  0  0
    0.5648    0.0070   -1.3881 H   0  0  0  0  0
    0.0457   -0.7094    0.1649 H   0  0  0  0  0
    4.7920   -3.5227    1.4588 H   0  0  0  0  0
    6.1905   -2.5091    1.0890 H   0  0  0  0  0
    5.3673   -3.3499   -0.2283 H   0  0  0  0  0
    4.9334    4.5571    1.4405 H   0  0  0  0  0
    3.1965    6.6997    2.1969 H   0  0  0  0  0
    3.7402    6.9531    0.5415 H   0  0  0  0  0
    6.1585    7.4080    0.0467 H   0  0  0  0  0
    8.3217    8.1951    0.9909 H   0  0  0  0  0
    7.0847    7.4954    4.8548 H   0  0  0  0  0
    4.8598    6.6734    4.1022 H   0  0  0  0  0
    0.1775    1.6617   -0.0587 H   0  0  0  0  0
    0.6452    3.2822    0.0886 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  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 23  1  0  0  0
  5  6  1  0  0  0
  5 13  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
  9 12  1  0  0  0
 10 11  1  0  0  0
 12 27  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 30  1  0  0  0
 16 17  1  0  0  0
 16 31  1  0  0  0
 16 32  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 33  1  0  0  0
 19 20  2  0  0  0
 19 34  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 35  1  0  0  0
 22 36  1  0  0  0
 23 37  1  0  0  0
 23 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2057417

>  <PubChem CID>
53382523

>  <Formula>
C16H15ClN4OS

>  <Molecular Weight>
346.833000

>  <IUPAC Name>
3-amino-5-chloro-4,6-dimethyl-N-(pyridin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C2C(=C(SC2=NC(=C1Cl)C)C(=O)NCC3=CC=NC=C3)N

>  <Isomeric SMILES>
CC1=C2C(=C(SC2=NC(=C1Cl)C)C(=O)NCC3=CC=NC=C3)N

>  <InChI Std. ID>
InChI=1S/C16H15ClN4OS/c1-8-11-13(18)14(23-16(11)21-9(2)12(8)17)15(22)20-7-10-3-5-19-6-4-10/h3-6H,7,18H2,1-2H3,(H,20,22)

>  <InChI Key>
XNCQMFVABACABG-UHFFFAOYSA-N

