
 CHEMBL63289

 41 44  0  0  0  0  0  0  0  0999 V2000
    4.9536    0.3241    3.1892 C   0  0  0  0  0
    3.7287    1.1075    2.7544 C   0  0  0  0  0
    4.1243    2.2905    2.0469 O   0  0  0  0  0
    4.3636    2.1408    0.7155 C   0  0  0  0  0
    4.2423    1.0803    0.1127 O   0  0  0  0  0
    4.7749    3.3228    0.1194 N   0  0  0  0  0
    5.3415    3.2452   -1.2273 C   0  0  0  0  0
    5.2992    4.5865   -1.9762 C   0  0  0  0  0
    5.8745    5.6618   -1.1419 N   0  0  0  0  0
    5.1403    5.7959    0.1342 C   0  0  0  0  0
    5.1843    4.4793    0.9209 C   0  0  0  0  0
    6.3051    6.8322   -1.7696 C   0  0  0  0  0
    5.7054    7.9639   -1.4522 N   0  0  0  0  0
    6.1668    9.1260   -2.0942 C   0  0  0  0  0
    7.1804    9.1529   -3.0036 C   0  0  0  0  0
    7.8250    7.9872   -3.3343 N   0  0  0  0  0
    7.4166    6.8160   -2.7289 C   0  0  0  0  0
    8.2592    5.8089   -3.1643 C   0  0  0  0  0
    9.1657    6.3788   -4.0924 C   0  0  0  0  0
    8.8723    7.7229   -4.1815 C   0  0  0  0  0
    7.5424   10.6701   -3.6115 S   0  0  0  0  0
    6.3004   11.3687   -2.6330 C   0  0  0  0  0
    5.6400   10.4197   -1.8689 C   0  0  0  0  0
    4.6659   -0.5531    3.7755 H   0  0  0  0  0
    5.6160    0.9519    3.7945 H   0  0  0  0  0
    5.5355   -0.0094    2.3241 H   0  0  0  0  0
    3.1716    1.4356    3.6384 H   0  0  0  0  0
    3.0476    0.4925    2.1553 H   0  0  0  0  0
    4.8169    2.4816   -1.8115 H   0  0  0  0  0
    6.3820    2.9149   -1.1143 H   0  0  0  0  0
    5.8329    4.4774   -2.9250 H   0  0  0  0  0
    4.2604    4.8416   -2.2209 H   0  0  0  0  0
    5.5868    6.5810    0.7560 H   0  0  0  0  0
    4.0986    6.0758   -0.0688 H   0  0  0  0  0
    6.2079    4.2799    1.2628 H   0  0  0  0  0
    4.5519    4.5724    1.8096 H   0  0  0  0  0
    8.2307    4.7756   -2.8449 H   0  0  0  0  0
    9.9565    5.8684   -4.6274 H   0  0  0  0  0
    9.3348    8.5087   -4.7630 H   0  0  0  0  0
    6.1215   12.4345   -2.6681 H   0  0  0  0  0
    4.8310   10.6489   -1.1881 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 14 23  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 21  1  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 19 38  1  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 40  1  0  0  0
 23 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL63289

>  <PubChem CID>
10687868

>  <Formula>
C16H18N4O2S

>  <Molecular Weight>
330.406000

>  <IUPAC Name>


>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)N1CCN(CC1)C2=NC3=C(N4C2=CC=C4)SC=C3

>  <Isomeric SMILES>
CCOC(=O)N1CCN(CC1)C2=NC3=C(N4C2=CC=C4)SC=C3

>  <InChI Std. ID>
InChI=1S/C16H18N4O2S/c1-2-22-16(21)19-9-7-18(8-10-19)14-13-4-3-6-20(13)15-12(17-14)5-11-23-15/h3-6,11H,2,7-10H2,1H3

>  <InChI Key>
DLRDSROWZPGGDS-UHFFFAOYSA-N

