
 CHEMBL1784054

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.6379   -0.1436    2.3181 C   0  0  0  0  0
    3.5378   -0.3177    1.1288 C   0  0  0  0  0
    3.2462   -1.1843    0.1436 C   0  0  0  0  0
    4.8075    0.5012    1.1214 C   0  0  0  0  0
    4.5019    1.7866    0.5331 N   0  0  0  0  0
    5.5538    2.6961    0.4589 C   0  0  0  0  0
    5.3313    4.0855    0.3911 C   0  0  0  0  0
    4.1693    4.9121    0.4294 C   0  0  0  0  0
    4.4323    6.2415    0.2733 C   0  0  0  0  0
    3.4140    7.2550    0.2019 C   0  0  0  0  0
    3.6838    8.4356   -0.0034 O   0  0  0  0  0
    2.1117    6.7270    0.3323 N   0  0  0  0  0
    1.9522    5.3583    0.5460 C   0  0  0  0  0
    2.8643    4.4351    0.6050 N   0  0  0  0  0
    0.9454    7.5764    0.2163 C   0  0  0  0  0
    0.9879    8.9491    0.5175 C   0  0  0  0  0
   -0.1422    9.7690    0.3786 C   0  0  0  0  0
   -1.3430    9.2263   -0.0588 C   0  0  0  0  0
   -1.4217    7.8727   -0.3571 C   0  0  0  0  0
   -0.2884    7.0572   -0.2221 C   0  0  0  0  0
   -2.7274   10.2288   -0.2364 Cl  0  0  0  0  0
    6.0957    6.5490    0.1405 S   0  0  0  0  0
    6.4595    4.8822    0.2527 C   0  0  0  0  0
    7.7342    4.4647    0.1946 N   0  0  0  0  0
    7.8300    3.1353    0.2795 C   0  0  0  0  0
    6.8314    2.2485    0.4095 N   0  0  0  0  0
    3.1726   -0.3970    3.2393 H   0  0  0  0  0
    1.7537   -0.7868    2.2608 H   0  0  0  0  0
    2.2921    0.8923    2.3893 H   0  0  0  0  0
    2.3404   -1.7826    0.1551 H   0  0  0  0  0
    3.9057   -1.3035   -0.7118 H   0  0  0  0  0
    5.5783   -0.0200    0.5391 H   0  0  0  0  0
    5.1873    0.6102    2.1451 H   0  0  0  0  0
    3.6318    2.2256    0.8227 H   0  0  0  0  0
    0.9168    5.0319    0.7163 H   0  0  0  0  0
    1.8900    9.4274    0.8933 H   0  0  0  0  0
   -0.0676   10.8267    0.6141 H   0  0  0  0  0
   -2.3564    7.4423   -0.7108 H   0  0  0  0  0
   -0.4020    6.0208   -0.5261 H   0  0  0  0  0
    8.8323    2.7215    0.2348 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  4  1  0  0  0
  2  3  2  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6 26  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 23  1  0  0  0
  8 14  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 22  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 35  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 38  1  0  0  0
 20 39  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1784054

>  <PubChem CID>
54579958

>  <Formula>
C18H14ClN5OS

>  <Molecular Weight>
383.854000

>  <IUPAC Name>


>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(=C)CNC1=C2C3=C(C(=O)N(C=N3)C4=CC=C(C=C4)Cl)SC2=NC=N1

>  <Isomeric SMILES>
CC(=C)CNC1=C2C3=C(C(=O)N(C=N3)C4=CC=C(C=C4)Cl)SC2=NC=N1

>  <InChI Std. ID>
InChI=1S/C18H14ClN5OS/c1-10(2)7-20-16-13-14-15(26-17(13)22-8-21-16)18(25)24(9-23-14)12-5-3-11(19)4-6-12/h3-6,8-9H,1,7H2,2H3,(H,20,21,22)

>  <InChI Key>
BBGSZCOCMWDNJV-UHFFFAOYSA-N

