
 CHEMBL292293

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.0554   -1.4554   -0.7836 C   0  0  0  0  0
    1.2692   -0.4978   -1.9664 C   0  0  0  0  0
    0.2858    0.5499   -1.9702 O   0  0  0  0  0
    0.3646    1.3104   -0.7508 C   0  0  0  0  0
    0.1401    0.4127    0.4748 C   0  0  0  0  0
    1.1047   -0.7097    0.4922 N   0  0  0  0  0
    2.3464   -0.5207    1.1050 C   0  0  0  0  0
    2.7786    0.7138    1.2769 N   0  0  0  0  0
    4.0471    0.8644    1.8644 C   0  0  0  0  0
    4.8373   -0.1692    2.2671 C   0  0  0  0  0
    4.3917   -1.4589    2.1223 N   0  0  0  0  0
    3.1486   -1.6639    1.5598 C   0  0  0  0  0
    2.8949   -3.0233    1.5984 C   0  0  0  0  0
    4.0378   -3.6575    2.1448 C   0  0  0  0  0
    4.9490   -2.6692    2.4521 C   0  0  0  0  0
    6.3066    0.2818    2.9299 S   0  0  0  0  0
    5.9153    1.9479    2.6862 C   0  0  0  0  0
    4.6685    2.1129    2.1039 C   0  0  0  0  0
    0.0670   -1.9233   -0.8658 H   0  0  0  0  0
    1.7994   -2.2556   -0.8234 H   0  0  0  0  0
    1.1700   -1.0456   -2.9088 H   0  0  0  0  0
    2.2698   -0.0499   -1.9422 H   0  0  0  0  0
    1.3332    1.8210   -0.7152 H   0  0  0  0  0
   -0.4134    2.0791   -0.7932 H   0  0  0  0  0
    0.1914    0.9953    1.4017 H   0  0  0  0  0
   -0.8685   -0.0159    0.4250 H   0  0  0  0  0
    1.9832   -3.5064    1.2717 H   0  0  0  0  0
    4.1774   -4.7185    2.3092 H   0  0  0  0  0
    5.9339   -2.7309    2.8941 H   0  0  0  0  0
    6.6173    2.7154    2.9820 H   0  0  0  0  0
    4.2361    3.0760    1.8673 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 18  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 16  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 27  1  0  0  0
 14 15  2  0  0  0
 14 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 30  1  0  0  0
 18 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL292293

>  <PubChem CID>
10777682

>  <Formula>
C13H13N3OS

>  <Molecular Weight>
259.327000

>  <IUPAC Name>


>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1COCCN1C2=NC3=C(N4C2=CC=C4)SC=C3

>  <Isomeric SMILES>
C1COCCN1C2=NC3=C(N4C2=CC=C4)SC=C3

>  <InChI Std. ID>
InChI=1S/C13H13N3OS/c1-2-11-12(15-5-7-17-8-6-15)14-10-3-9-18-13(10)16(11)4-1/h1-4,9H,5-8H2

>  <InChI Key>
MQRSAESBFCOHPH-UHFFFAOYSA-N

