
 CHEMBL1093561

 38 41  0  0  0  0  0  0  0  0999 V2000
    0.9363    0.2023    0.4676 C   0  0  0  0  0
    2.4009    0.2455    0.1484 C   0  0  0  0  0
    2.9913   -0.7521   -0.6275 C   0  0  0  0  0
    4.3658   -0.7252   -0.8977 C   0  0  0  0  0
    5.1942    0.2923   -0.3912 C   0  0  0  0  0
    4.5852    1.2817    0.3953 C   0  0  0  0  0
    3.2109    1.2564    0.6670 C   0  0  0  0  0
    6.6127    0.3009   -0.6577 N   0  0  0  0  0
    7.2784   -0.9050   -0.8681 C   0  0  0  0  0
    8.5370   -1.0986   -1.1318 N   0  0  0  0  0
    9.2903    0.0792   -1.1985 C   0  0  0  0  0
    8.7333    1.3069   -0.9873 C   0  0  0  0  0
    7.3344    1.5106   -0.7179 C   0  0  0  0  0
    6.8452    2.6332   -0.6046 O   0  0  0  0  0
    9.8817    2.5525   -1.0930 S   0  0  0  0  0
   11.1336    1.4323   -1.4192 C   0  0  0  0  0
   12.3944    1.8510   -1.5999 N   0  0  0  0  0
   13.2575    0.8608   -1.8305 C   0  0  0  0  0
   12.9426   -0.4421   -1.9095 N   0  0  0  0  0
   11.6665   -0.8352   -1.7463 C   0  0  0  0  0
   10.6873    0.1227   -1.4665 C   0  0  0  0  0
   11.3963   -2.1922   -1.8580 N   0  0  0  0  0
   14.5793    1.2602   -1.9954 N   0  0  0  0  0
   15.3426    0.4485   -2.9164 C   0  0  0  0  0
    0.3757   -0.2946   -0.3312 H   0  0  0  0  0
    0.5294    1.2140    0.5687 H   0  0  0  0  0
    0.7732   -0.3408    1.4036 H   0  0  0  0  0
    2.3841   -1.5550   -1.0412 H   0  0  0  0  0
    4.7487   -1.5021   -1.5546 H   0  0  0  0  0
    5.1618    2.0833    0.8508 H   0  0  0  0  0
    2.7823    2.0381    1.2917 H   0  0  0  0  0
    6.6568   -1.8055   -0.7626 H   0  0  0  0  0
   12.2208   -2.7553   -1.6924 H   0  0  0  0  0
   10.5314   -2.4810   -1.4124 H   0  0  0  0  0
   14.5529    2.2524   -2.2037 H   0  0  0  0  0
   15.4943   -0.5654   -2.5300 H   0  0  0  0  0
   16.3332    0.8947   -3.0511 H   0  0  0  0  0
   14.8656    0.3953   -3.9014 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 13  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 11 21  1  0  0  0
 11 12  2  0  0  0
 12 15  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 22 33  1  0  0  0
 22 34  1  0  0  0
 23 24  1  0  0  0
 23 35  1  0  0  0
 24 36  1  0  0  0
 24 37  1  0  0  0
 24 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1093561

>  <PubChem CID>
46886169

>  <Formula>
C16H14N6OS

>  <Molecular Weight>
338.389000

>  <IUPAC Name>


>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C16H14N6OS/c1-8-3-5-9(6-4-8)22-7-19-11-10-13(17)20-16(18-2)21-14(10)24-12(11)15(22)23/h3-7H,1-2H3,(H3,17,18,20,21)

>  <InChI Key>
BJPPTGLQJGWMJU-UHFFFAOYSA-N

