
 CHEMBL2205916

 44 48  0  0  0  0  0  0  0  0999 V2000
    3.3990   -0.8932    1.9044 C   0  0  0  0  0
    2.5693    0.1422    1.3923 O   0  0  0  0  0
    3.1783    1.3362    1.1313 C   0  0  0  0  0
    4.5424    1.5363    0.9469 C   0  0  0  0  0
    5.0408    2.8211    0.6708 C   0  0  0  0  0
    4.1899    3.9363    0.5712 C   0  0  0  0  0
    2.8174    3.7068    0.7541 C   0  0  0  0  0
    2.3198    2.4254    1.0232 C   0  0  0  0  0
    4.6959    5.2535    0.2602 N   0  0  0  0  0
    5.8724    5.3952   -0.4722 C   0  0  0  0  0
    6.4486    6.4916   -0.8738 N   0  0  0  0  0
    5.7456    7.6574   -0.5448 C   0  0  0  0  0
    4.6040    7.6215    0.2029 C   0  0  0  0  0
    4.0182    6.4076    0.7032 C   0  0  0  0  0
    3.0621    6.4110    1.4750 O   0  0  0  0  0
    3.9673    9.1691    0.4717 S   0  0  0  0  0
    5.2193    9.8917   -0.4421 C   0  0  0  0  0
    5.2509   11.2237   -0.6065 N   0  0  0  0  0
    6.2921   11.6126   -1.3459 C   0  0  0  0  0
    7.2429   10.8396   -1.8924 N   0  0  0  0  0
    7.1824    9.4976   -1.7215 C   0  0  0  0  0
    6.1253    8.9712   -0.9513 C   0  0  0  0  0
    8.1410    8.6767   -2.3233 N   0  0  0  0  0
    9.4647    9.2622   -2.4241 C   0  0  0  0  0
   10.3935    8.2603   -3.0487 C   0  0  0  0  0
   10.6481    8.2668   -4.5355 C   0  0  0  0  0
   11.7307    8.7049   -3.5880 C   0  0  0  0  0
    2.7516   -1.7275    2.1918 H   0  0  0  0  0
    3.9361   -0.5632    2.7999 H   0  0  0  0  0
    4.0921   -1.2584    1.1401 H   0  0  0  0  0
    5.2483    0.7136    1.0059 H   0  0  0  0  0
    6.1198    2.9128    0.5812 H   0  0  0  0  0
    2.0849    4.5050    0.6609 H   0  0  0  0  0
    1.2490    2.2834    1.1529 H   0  0  0  0  0
    6.3555    4.4547   -0.7697 H   0  0  0  0  0
    6.3817   12.6793   -1.5274 H   0  0  0  0  0
    8.1084    7.7391   -1.9271 H   0  0  0  0  0
    9.8458    9.5193   -1.4283 H   0  0  0  0  0
    9.4437   10.1770   -3.0293 H   0  0  0  0  0
   10.3700    7.3040   -2.5385 H   0  0  0  0  0
   10.1626    9.0252   -5.1399 H   0  0  0  0  0
   10.7622    7.3117   -5.0352 H   0  0  0  0  0
   12.5786    8.0445   -3.4464 H   0  0  0  0  0
   11.9808    9.7591   -3.5562 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
 10 11  2  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 22  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 36  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 23 24  1  0  0  0
 23 37  1  0  0  0
 24 25  1  0  0  0
 24 38  1  0  0  0
 24 39  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 25 40  1  0  0  0
 26 27  1  0  0  0
 26 41  1  0  0  0
 26 42  1  0  0  0
 27 43  1  0  0  0
 27 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2205916

>  <PubChem CID>
57881822

>  <Formula>
C19H17N5O2S

>  <Molecular Weight>
379.438000

>  <IUPAC Name>


>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=C(C=C1)N2C=NC3=C(C2=O)SC4=NC=NC(=C34)NCC5CC5

>  <Isomeric SMILES>
COC1=CC=C(C=C1)N2C=NC3=C(C2=O)SC4=NC=NC(=C34)NCC5CC5

>  <InChI Std. ID>
InChI=1S/C19H17N5O2S/c1-26-13-6-4-12(5-7-13)24-10-23-15-14-17(20-8-11-2-3-11)21-9-22-18(14)27-16(15)19(24)25/h4-7,9-11H,2-3,8H2,1H3,(H,20,21,22)

>  <InChI Key>
BKXACALZUUCPDW-UHFFFAOYSA-N

