
 CHEMBL65974

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.8367    0.4501   -0.2206 C   0  0  0  0  0
    2.2253    0.0668    0.0263 N   0  0  0  0  0
    2.5020   -1.3120   -0.4308 C   0  0  0  0  0
    2.5876   -1.4957   -1.9621 C   0  0  0  0  0
    3.5582   -0.5530   -2.5541 N   0  0  0  0  0
    3.2717    0.8462   -2.1720 C   0  0  0  0  0
    3.1723    0.9906   -0.6375 C   0  0  0  0  0
    3.9759   -0.7933   -3.8655 C   0  0  0  0  0
    3.6740    0.0974   -4.7913 N   0  0  0  0  0
    4.0847   -0.1927   -6.1046 C   0  0  0  0  0
    4.7664   -1.3143   -6.4691 C   0  0  0  0  0
    5.1108   -2.2380   -5.5146 N   0  0  0  0  0
    4.7437   -1.9978   -4.2067 C   0  0  0  0  0
    5.2732   -3.0154   -3.4335 C   0  0  0  0  0
    5.9242   -3.9223   -4.3057 C   0  0  0  0  0
    5.8021   -3.4219   -5.5848 C   0  0  0  0  0
    5.1306   -1.4209   -8.0995 S   0  0  0  0  0
    4.3528    0.0968   -8.3816 C   0  0  0  0  0
    3.8349    0.6438   -7.2183 C   0  0  0  0  0
    0.6462    1.4571    0.1667 H   0  0  0  0  0
    0.1569   -0.2219    0.3147 H   0  0  0  0  0
    0.5630    0.4365   -1.2801 H   0  0  0  0  0
    1.7544   -2.0008   -0.0191 H   0  0  0  0  0
    3.4607   -1.6200    0.0074 H   0  0  0  0  0
    2.8686   -2.5336   -2.1649 H   0  0  0  0  0
    1.6038   -1.3403   -2.4214 H   0  0  0  0  0
    4.0807    1.4985   -2.5227 H   0  0  0  0  0
    2.3421    1.1828   -2.6469 H   0  0  0  0  0
    4.1664    0.8074   -0.2086 H   0  0  0  0  0
    2.9271    2.0285   -0.3806 H   0  0  0  0  0
    5.2014   -3.0946   -2.3567 H   0  0  0  0  0
    6.4383   -4.8346   -4.0307 H   0  0  0  0  0
    6.1672   -3.8028   -6.5289 H   0  0  0  0  0
    4.3171    0.5066   -9.3817 H   0  0  0  0  0
    3.3100    1.5889   -7.1773 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  7  1  0  0  0
  2  3  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  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  6 28  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 19  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 15 16  2  0  0  0
 15 32  1  0  0  0
 16 33  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 34  1  0  0  0
 19 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL65974

>  <PubChem CID>
10516340

>  <Formula>
C14H16N4S

>  <Molecular Weight>
272.370000

>  <IUPAC Name>


>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCN(CC1)C2=NC3=C(N4C2=CC=C4)SC=C3

>  <Isomeric SMILES>
CN1CCN(CC1)C2=NC3=C(N4C2=CC=C4)SC=C3

>  <InChI Std. ID>
InChI=1S/C14H16N4S/c1-16-6-8-17(9-7-16)13-12-3-2-5-18(12)14-11(15-13)4-10-19-14/h2-5,10H,6-9H2,1H3

>  <InChI Key>
OYQJNUJWLVFCPE-UHFFFAOYSA-N

