
 CHEMBL1779857

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.1026   -0.0045    0.4771 C   0  0  0  0  0
    2.4451   -0.0345   -0.0681 N   0  0  0  0  0
    3.2389   -1.2516    0.0165 C   0  0  0  0  0
    3.9674   -1.5104   -1.2915 C   0  0  0  0  0
    4.7042   -0.2763   -1.7281 C   0  0  0  0  0
    4.2570    0.9884   -1.3443 C   0  0  0  0  0
    3.0029    1.1373   -0.5634 C   0  0  0  0  0
    2.4825    2.2413   -0.4446 O   0  0  0  0  0
    4.9411    2.1115   -1.8130 C   0  0  0  0  0
    6.0142    1.9392   -2.6844 C   0  0  0  0  0
    6.3585    0.6467   -3.0490 C   0  0  0  0  0
    5.7462   -0.4618   -2.5785 N   0  0  0  0  0
    7.3526    0.3960   -4.0421 C   0  0  0  0  0
    8.1460    0.1730   -4.9124 C   0  0  0  0  0
    9.0725   -0.0979   -5.9644 C   0  0  0  0  0
    9.7699    0.8618   -6.6676 C   0  0  0  0  0
   10.6240    0.2898   -7.6566 C   0  0  0  0  0
   10.5421   -1.0850   -7.6750 C   0  0  0  0  0
    9.4406   -1.6762   -6.5058 S   0  0  0  0  0
    0.8425   -0.9597    0.9388 H   0  0  0  0  0
    0.4105    0.1963   -0.3479 H   0  0  0  0  0
    1.0149    0.8005    1.2113 H   0  0  0  0  0
    2.5981   -2.1050    0.2603 H   0  0  0  0  0
    3.9524   -1.1154    0.8393 H   0  0  0  0  0
    3.2483   -1.7747   -2.0754 H   0  0  0  0  0
    4.6633   -2.3477   -1.1715 H   0  0  0  0  0
    4.6130    3.1113   -1.5387 H   0  0  0  0  0
    6.5341    2.7970   -3.0968 H   0  0  0  0  0
    9.6759    1.9244   -6.4832 H   0  0  0  0  0
   11.2653    0.8585   -8.3189 H   0  0  0  0  0
   11.0748   -1.7737   -8.3166 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5 12  1  0  0  0
  5  6  2  0  0  0
  6  9  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 27  1  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 14  3  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 29  1  0  0  0
 17 18  2  0  0  0
 17 30  1  0  0  0
 18 19  1  0  0  0
 18 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1779857

>  <PubChem CID>
54583563

>  <Formula>
C15H12N2OS

>  <Molecular Weight>
268.334000

>  <IUPAC Name>
6-methyl-2-(2-thiophen-2-ylethynyl)-7,8-dihydro-1,6-naphthyridin-5-one

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1CCC2=C(C1=O)C=CC(=N2)C#CC3=CC=CS3

>  <Isomeric SMILES>
CN1CCC2=C(C1=O)C=CC(=N2)C#CC3=CC=CS3

>  <InChI Std. ID>
InChI=1S/C15H12N2OS/c1-17-9-8-14-13(15(17)18)7-5-11(16-14)4-6-12-3-2-10-19-12/h2-3,5,7,10H,8-9H2,1H3

>  <InChI Key>
AJDOCVSDQVAAMU-UHFFFAOYSA-N

