
 CHEMBL1784075

 37 41  0  0  0  0  0  0  0  0999 V2000
    1.1536    0.3963    0.7128 C   0  0  0  0  0
    2.3540    0.3676    0.6756 C   0  0  0  0  0
    3.8227    0.3129    0.6228 C   0  0  0  0  0
    4.3307    1.5672    0.1085 N   0  0  0  0  0
    5.7176    1.6785    0.0400 C   0  0  0  0  0
    6.3684    2.9281    0.0667 C   0  0  0  0  0
    5.9313    4.2784    0.2114 C   0  0  0  0  0
    6.9375    5.1956    0.1240 C   0  0  0  0  0
    6.7281    6.6182    0.1736 C   0  0  0  0  0
    7.6470    7.4170    0.0094 O   0  0  0  0  0
    5.3741    6.9645    0.3685 N   0  0  0  0  0
    4.4256    5.9489    0.4906 C   0  0  0  0  0
    4.6024    4.6613    0.4261 N   0  0  0  0  0
    4.9546    8.3517    0.4106 C   0  0  0  0  0
    3.6430    8.7223    0.0523 C   0  0  0  0  0
    3.2218   10.0724    0.0797 C   0  0  0  0  0
    4.1319   11.0546    0.4648 C   0  0  0  0  0
    5.4426   10.7306    0.8279 C   0  0  0  0  0
    5.8268    9.3797    0.7993 C   0  0  0  0  0
    3.3626   12.5939    0.3978 S   0  0  0  0  0
    1.9182   11.8370   -0.1237 C   0  0  0  0  0
    1.9581   10.5305   -0.2552 N   0  0  0  0  0
    8.4535    4.4625   -0.0741 S   0  0  0  0  0
    7.7492    2.9042   -0.0769 C   0  0  0  0  0
    8.5220    1.8154   -0.2176 N   0  0  0  0  0
    7.8064    0.6889   -0.2157 C   0  0  0  0  0
    6.4755    0.5641   -0.0928 N   0  0  0  0  0
    0.0892    0.4183    0.7391 H   0  0  0  0  0
    4.1212   -0.5224   -0.0222 H   0  0  0  0  0
    4.2136    0.1237    1.6298 H   0  0  0  0  0
    3.8952    2.4079    0.4810 H   0  0  0  0  0
    3.4017    6.2881    0.6999 H   0  0  0  0  0
    2.9089    8.0100   -0.3072 H   0  0  0  0  0
    6.1492   11.4993    1.1282 H   0  0  0  0  0
    6.8444    9.1705    1.1240 H   0  0  0  0  0
    1.0243   12.4107   -0.3321 H   0  0  0  0  0
    8.3641   -0.2358   -0.3293 H   0  0  0  0  0
  1  2  3  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5 27  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  7 13  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 32  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 17  2  0  0  0
 16 22  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 34  1  0  0  0
 19 35  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 36  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1784075

>  <PubChem CID>
54584892

>  <Formula>
C18H10N6OS2

>  <Molecular Weight>
390.439000

>  <IUPAC Name>


>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C#CCNC1=C2C3=C(C(=O)N(C=N3)C4=CC5=C(C=C4)SC=N5)SC2=NC=N1

>  <Isomeric SMILES>
C#CCNC1=C2C3=C(C(=O)N(C=N3)C4=CC5=C(C=C4)SC=N5)SC2=NC=N1

>  <InChI Std. ID>
InChI=1S/C18H10N6OS2/c1-2-5-19-16-13-14-15(27-17(13)21-7-20-16)18(25)24(8-22-14)10-3-4-12-11(6-10)23-9-26-12/h1,3-4,6-9H,5H2,(H,19,20,21)

>  <InChI Key>
CKBJXWGBCBLAAX-UHFFFAOYSA-N

