
 CHEMBL238262

 35 39  0  0  0  0  0  0  0  0999 V2000
    1.1560   -0.5344    0.7127 C   0  0  0  0  0
    2.5981   -0.3255    0.3585 C   0  0  0  0  0
    3.5507   -1.3034    0.6470 C   0  0  0  0  0
    4.9028   -1.0921    0.3475 C   0  0  0  0  0
    5.3447    0.1073   -0.2382 C   0  0  0  0  0
    4.3770    1.0880   -0.5024 C   0  0  0  0  0
    3.0243    0.8777   -0.2053 C   0  0  0  0  0
    6.7366    0.3107   -0.5603 N   0  0  0  0  0
    7.5307   -0.7882   -0.8909 C   0  0  0  0  0
    8.7959   -0.8112   -1.1976 N   0  0  0  0  0
    9.3851    0.4550   -1.1962 C   0  0  0  0  0
    8.6965    1.5990   -0.8953 C   0  0  0  0  0
    7.3044    1.6033   -0.5320 C   0  0  0  0  0
    6.7163    2.6265   -0.1919 O   0  0  0  0  0
    9.6734    3.0071   -0.9809 S   0  0  0  0  0
   11.0419    2.0925   -1.4279 C   0  0  0  0  0
   12.2720    2.5936   -1.6805 N   0  0  0  0  0
   13.2413    1.6847   -2.0258 C   0  0  0  0  0
   12.9823    0.3099   -2.1153 C   0  0  0  0  0
   13.6359   -0.9041   -2.4153 C   0  0  0  0  0
   12.8222   -1.9728   -2.3314 N   0  0  0  0  0
   11.6287   -1.4383   -1.9727 N   0  0  0  0  0
   11.7076   -0.1107   -1.8432 C   0  0  0  0  0
   10.7250    0.7582   -1.4984 C   0  0  0  0  0
    0.8844   -1.5923    0.6332 H   0  0  0  0  0
    0.5017    0.0206    0.0321 H   0  0  0  0  0
    0.9692   -0.1965    1.7367 H   0  0  0  0  0
    3.2500   -2.2370    1.1190 H   0  0  0  0  0
    5.5966   -1.8767    0.6379 H   0  0  0  0  0
    4.6367    2.0334   -0.9733 H   0  0  0  0  0
    2.3075    1.6672   -0.4238 H   0  0  0  0  0
    7.0010   -1.7511   -0.9235 H   0  0  0  0  0
   14.2228    2.1041   -2.2245 H   0  0  0  0  0
   14.6710   -1.0611   -2.6918 H   0  0  0  0  0
   10.8249   -2.0472   -1.8402 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  2  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 24  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 24  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 33  1  0  0  0
 19 23  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 34  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 35  1  0  0  0
 23 24  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL238262

>  <PubChem CID>
16038352

>  <Formula>
C17H11N5OS

>  <Molecular Weight>
333.369000

>  <IUPAC Name>


>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)N2C=NC3=C(C2=O)SC4=NC=C5C=NNC5=C34

>  <Isomeric SMILES>
CC1=CC=C(C=C1)N2C=NC3=C(C2=O)SC4=NC=C5C=NNC5=C34

>  <InChI Std. ID>
InChI=1S/C17H11N5OS/c1-9-2-4-11(5-3-9)22-8-19-14-12-13-10(7-20-21-13)6-18-16(12)24-15(14)17(22)23/h2-8H,1H3,(H,20,21)

>  <InChI Key>
AJSOPCTYDMXEJW-UHFFFAOYSA-N

