
 VU0402472-1

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.4808   -1.3487    0.0548 C   0  0  0  0  0
    1.9542   -1.3260    0.3512 C   0  0  0  0  0
    2.6219   -2.5486    0.5429 C   0  0  0  0  0
    3.9846   -2.5706    0.8121 C   0  0  0  0  0
    4.7443   -1.4670    0.9100 N   0  0  0  0  0
    4.0866   -0.3056    0.7258 C   0  0  0  0  0
    2.7314   -0.1368    0.4530 C   0  0  0  0  0
    2.4345    1.2722    0.3283 C   0  0  0  0  0
    3.5413    2.0883    0.4995 C   0  0  0  0  0
    4.9419    1.1569    0.8192 S   0  0  0  0  0
    3.6050    3.5460    0.4420 C   0  0  0  0  0
    2.6256    4.2600    0.2233 O   0  0  0  0  0
    4.8506    4.0972    0.6522 N   0  0  0  0  0
    5.0982    5.5117    0.5436 C   0  0  0  0  0
    6.4462    5.8473    1.1231 C   0  0  0  0  0
    7.5976    5.8085    0.3225 C   0  0  0  0  0
    8.8490    6.0678    0.8823 C   0  0  0  0  0
    8.9710    6.3609    2.2388 C   0  0  0  0  0
    7.8331    6.3923    3.0442 C   0  0  0  0  0
    6.5780    6.1322    2.4904 C   0  0  0  0  0
   10.2546    6.0141   -0.1091 Cl  0  0  0  0  0
    1.2064    1.7751    0.0659 N   0  0  0  0  0
    4.6810   -3.8866    1.0071 C   0  0  0  0  0
    0.1007   -2.3719   -0.0342 H   0  0  0  0  0
    0.2781   -0.8403   -0.8927 H   0  0  0  0  0
   -0.0720   -0.8584    0.8619 H   0  0  0  0  0
    2.0755   -3.4863    0.4775 H   0  0  0  0  0
    5.6380    3.4691    0.7551 H   0  0  0  0  0
    4.3032    6.0660    1.0557 H   0  0  0  0  0
    5.0496    5.7878   -0.5161 H   0  0  0  0  0
    7.5194    5.5697   -0.7358 H   0  0  0  0  0
    9.9465    6.5592    2.6745 H   0  0  0  0  0
    7.9238    6.6127    4.1051 H   0  0  0  0  0
    5.6995    6.1450    3.1337 H   0  0  0  0  0
    0.3517    1.2341    0.0971 H   0  0  0  0  0
    1.0521    2.7874    0.0581 H   0  0  0  0  0
    4.2487   -4.4208    1.8588 H   0  0  0  0  0
    5.7478   -3.7380    1.2042 H   0  0  0  0  0
    4.5844   -4.5023    0.1074 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  2  0  0  0
  4 23  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 22  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 14 30  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 31  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 32  1  0  0  0
 19 20  2  0  0  0
 19 33  1  0  0  0
 20 34  1  0  0  0
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 23 37  1  0  0  0
 23 38  1  0  0  0
 23 39  1  0  0  0
M  END

>  <Chemical Name>
VU0402472-1

>  <PubChem CID>
24769768

>  <Formula>
C17H16ClN3OS

>  <Molecular Weight>
345.845000

>  <IUPAC Name>
3-amino-N-[(3-chlorophenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=NC2=C1C(=C(S2)C(=O)NCC3=CC(=CC=C3)Cl)N)C

>  <Isomeric SMILES>
CC1=CC(=NC2=C1C(=C(S2)C(=O)NCC3=CC(=CC=C3)Cl)N)C

>  <InChI Std. ID>
InChI=1S/C17H16ClN3OS/c1-9-6-10(2)21-17-13(9)14(19)15(23-17)16(22)20-8-11-4-3-5-12(18)7-11/h3-7H,8,19H2,1-2H3,(H,20,22)

>  <InChI Key>
AFSCHWFNLCBXCW-UHFFFAOYSA-N

