
 CHEMBL2205915

 41 45  0  0  0  0  0  0  0  0999 V2000
    3.1985   -1.0453    0.0135 C   0  0  0  0  0
    2.5165    0.0585    0.5984 O   0  0  0  0  0
    3.0010    1.2964    0.2855 C   0  0  0  0  0
    3.7411    1.6150   -0.8466 C   0  0  0  0  0
    4.1808    2.9315   -1.0557 C   0  0  0  0  0
    3.8998    3.9626   -0.1391 C   0  0  0  0  0
    3.1284    3.6206    0.9811 C   0  0  0  0  0
    2.6787    2.3085    1.1841 C   0  0  0  0  0
    4.4035    5.3026   -0.3419 N   0  0  0  0  0
    5.5664    5.4904   -1.0867 C   0  0  0  0  0
    6.1683    6.6047   -1.3825 N   0  0  0  0  0
    5.5500    7.7390   -0.8465 C   0  0  0  0  0
    4.4192    7.6610   -0.0872 C   0  0  0  0  0
    3.7386    6.4249    0.1993 C   0  0  0  0  0
    2.6750    6.3924    0.8126 O   0  0  0  0  0
    3.9245    9.1887    0.4644 S   0  0  0  0  0
    5.2435    9.9523   -0.3167 C   0  0  0  0  0
    5.4230   11.2798   -0.2229 N   0  0  0  0  0
    6.5062   11.6883   -0.8933 C   0  0  0  0  0
    7.3644   10.9402   -1.6048 N   0  0  0  0  0
    7.1526    9.6050   -1.6887 C   0  0  0  0  0
    6.0470    9.0615   -1.0109 C   0  0  0  0  0
    8.0143    8.7851   -2.4397 N   0  0  0  0  0
    9.3994    9.1906   -2.6330 C   0  0  0  0  0
   10.4431    8.8892   -1.5950 C   0  0  0  0  0
   10.4588    8.1591   -2.9063 C   0  0  0  0  0
    2.8060   -1.9595    0.4691 H   0  0  0  0  0
    4.2732   -1.0021    0.2225 H   0  0  0  0  0
    3.0088   -1.1033   -1.0629 H   0  0  0  0  0
    3.9744    0.8695   -1.6003 H   0  0  0  0  0
    4.7094    3.1202   -1.9868 H   0  0  0  0  0
    2.8780    4.3453    1.7516 H   0  0  0  0  0
    2.0851    2.0769    2.0661 H   0  0  0  0  0
    6.0514    4.5713   -1.4412 H   0  0  0  0  0
    6.7185   12.7528   -0.8593 H   0  0  0  0  0
    7.8077    7.8002   -2.2723 H   0  0  0  0  0
    9.4895   10.1339   -3.1673 H   0  0  0  0  0
   10.1381    8.3470   -0.7082 H   0  0  0  0  0
   11.2013    9.6423   -1.4173 H   0  0  0  0  0
   11.2343    8.4105   -3.6200 H   0  0  0  0  0
   10.1746    7.1138   -2.9082 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  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 30  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
 10 11  2  0  0  0
 10 34  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 35  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 36  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 24 37  1  0  0  0
 25 26  1  0  0  0
 25 38  1  0  0  0
 25 39  1  0  0  0
 26 40  1  0  0  0
 26 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2205915

>  <PubChem CID>
57559562

>  <Formula>
C18H15N5O2S

>  <Molecular Weight>
365.411000

>  <IUPAC Name>


>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=C(C=C1)N2C=NC3=C(C2=O)SC4=NC=NC(=C34)NC5CC5

>  <Isomeric SMILES>
COC1=CC=C(C=C1)N2C=NC3=C(C2=O)SC4=NC=NC(=C34)NC5CC5

>  <InChI Std. ID>
InChI=1S/C18H15N5O2S/c1-25-12-6-4-11(5-7-12)23-9-21-14-13-16(22-10-2-3-10)19-8-20-17(13)26-15(14)18(23)24/h4-10H,2-3H2,1H3,(H,19,20,22)

>  <InChI Key>
DBUMITZHDMTTNX-UHFFFAOYSA-N

