
 CHEMBL302225

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.7933    0.4101   -0.1815 C   0  0  0  0  0
    2.1911    0.0630    0.0669 N   0  0  0  0  0
    2.4987   -1.3154   -0.3703 C   0  0  0  0  0
    2.5844   -1.5208   -1.8990 C   0  0  0  0  0
    3.5300   -0.5647   -2.5087 N   0  0  0  0  0
    3.2118    0.8333   -2.1466 C   0  0  0  0  0
    3.1137    0.9985   -0.6139 C   0  0  0  0  0
    3.9464   -0.8119   -3.8181 C   0  0  0  0  0
    3.6362    0.0600   -4.7574 N   0  0  0  0  0
    4.0350   -0.2214   -6.0310 C   0  0  0  0  0
    4.7405   -1.3216   -6.4649 C   0  0  0  0  0
    5.0100   -1.3463   -7.8519 C   0  0  0  0  0
    4.4831   -0.2260   -8.4610 C   0  0  0  0  0
    3.6859    0.8131   -7.3467 S   0  0  0  0  0
    5.0966   -2.2445   -5.4695 N   0  0  0  0  0
    4.7293   -2.0065   -4.1623 C   0  0  0  0  0
    5.2776   -3.0192   -3.3956 C   0  0  0  0  0
    5.9402   -3.9142   -4.2749 C   0  0  0  0  0
    5.8060   -3.4126   -5.5527 C   0  0  0  0  0
    0.5804    1.4184    0.1910 H   0  0  0  0  0
    0.1306   -0.2693    0.3661 H   0  0  0  0  0
    0.5169    0.3739   -1.2399 H   0  0  0  0  0
    1.7686   -2.0155    0.0542 H   0  0  0  0  0
    3.4656   -1.5944    0.0695 H   0  0  0  0  0
    2.8899   -2.5546   -2.0862 H   0  0  0  0  0
    1.5957   -1.3964   -2.3572 H   0  0  0  0  0
    4.0042    1.4992   -2.5097 H   0  0  0  0  0
    2.2731    1.1407   -2.6234 H   0  0  0  0  0
    4.1135    0.8452   -0.1860 H   0  0  0  0  0
    2.8453    2.0343   -0.3720 H   0  0  0  0  0
    5.5513   -2.1180   -8.3838 H   0  0  0  0  0
    4.5243    0.0424   -9.5077 H   0  0  0  0  0
    5.2127   -3.1036   -2.3187 H   0  0  0  0  0
    6.4696   -4.8189   -4.0032 H   0  0  0  0  0
    6.1720   -3.7817   -6.5005 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 16  1  0  0  0
  9 10  1  0  0  0
 10 14  1  0  0  0
 10 11  2  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 33  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>
CHEMBL302225

>  <PubChem CID>
10826076

>  <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(C=CS3)N4C2=CC=C4

>  <Isomeric SMILES>
CN1CCN(CC1)C2=NC3=C(C=CS3)N4C2=CC=C4

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

>  <InChI Key>
CMBPNOCCPKFOHS-UHFFFAOYSA-N

