
 CHEMBL343666

 34 37  0  0  0  0  0  0  0  0999 V2000
   -1.3666   -3.1406   -0.1726 C   0  0  0  0  0
   -1.9748   -1.8621    0.4028 C   0  0  0  0  0
   -0.9012   -0.8609    0.5355 N   0  0  0  0  0
    0.3084   -1.4648    0.1257 C   0  0  0  0  0
    0.0755   -2.7727   -0.2836 C   0  0  0  0  0
    1.0926   -3.5953   -0.7515 C   0  0  0  0  0
    2.3908   -3.0528   -0.7927 C   0  0  0  0  0
    2.6623   -1.7415   -0.3791 C   0  0  0  0  0
    1.5905   -0.9324    0.0904 C   0  0  0  0  0
    4.0610   -1.4407   -0.5168 C   0  0  0  0  0
    4.7915   -2.4905   -1.0223 C   0  0  0  0  0
    3.8191   -3.8539   -1.3336 S   0  0  0  0  0
   -1.0607    0.4699    0.9234 C   0  0  0  0  0
   -0.1506    1.2927    0.9295 O   0  0  0  0  0
   -2.3629    0.7786    1.2840 N   0  0  0  0  0
   -2.9078    2.0444    1.5783 C   0  0  0  0  0
   -2.2328    3.2578    1.5053 C   0  0  0  0  0
   -2.8076    4.4619    1.7697 N   0  0  0  0  0
   -4.1102    4.4569    2.1204 C   0  0  0  0  0
   -4.8699    3.3059    2.2225 C   0  0  0  0  0
   -4.2562    2.0863    1.9477 C   0  0  0  0  0
   -1.7928   -3.3718   -1.1536 H   0  0  0  0  0
   -1.5151   -3.9881    0.5033 H   0  0  0  0  0
   -2.7614   -1.4654   -0.2496 H   0  0  0  0  0
   -2.4082   -2.0458    1.3930 H   0  0  0  0  0
    0.8990   -4.6116   -1.0780 H   0  0  0  0  0
    1.7949    0.0831    0.4124 H   0  0  0  0  0
    4.5028   -0.4869   -0.2555 H   0  0  0  0  0
    5.8532   -2.5221   -1.2246 H   0  0  0  0  0
   -2.9900    0.0038    1.4082 H   0  0  0  0  0
   -1.1883    3.3281    1.2213 H   0  0  0  0  0
   -4.5417    5.4333    2.3214 H   0  0  0  0  0
   -5.9154    3.3553    2.5047 H   0  0  0  0  0
   -4.8464    1.1771    2.0194 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 27  1  0  0  0
 10 11  2  0  0  0
 10 28  1  0  0  0
 11 12  1  0  0  0
 11 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  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 31  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 32  1  0  0  0
 20 21  2  0  0  0
 20 33  1  0  0  0
 21 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL343666

>  <PubChem CID>
10851406

>  <Formula>
C16H13N3OS

>  <Molecular Weight>
295.360000

>  <IUPAC Name>
N-pyridin-3-yl-6,7-dihydrothieno[2,3-f]indole-5-carboxamide

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(C2=C1C=C3C(=C2)C=CS3)C(=O)NC4=CN=CC=C4

>  <Isomeric SMILES>
C1CN(C2=C1C=C3C(=C2)C=CS3)C(=O)NC4=CN=CC=C4

>  <InChI Std. ID>
InChI=1S/C16H13N3OS/c20-16(18-13-2-1-5-17-10-13)19-6-3-11-9-15-12(4-7-21-15)8-14(11)19/h1-2,4-5,7-10H,3,6H2,(H,18,20)

>  <InChI Key>
GHKQFJFLZKURFZ-UHFFFAOYSA-N

