
 CHEMBL1784067

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.3818    0.4506    1.5367 C   0  0  0  0  0
    2.5632    0.4451    1.3207 C   0  0  0  0  0
    4.0109    0.4078    1.0591 C   0  0  0  0  0
    4.4235    1.6448    0.4279 N   0  0  0  0  0
    5.7933    1.7659    0.1955 C   0  0  0  0  0
    6.4328    3.0192    0.1120 C   0  0  0  0  0
    6.0028    4.3730    0.2508 C   0  0  0  0  0
    6.9927    5.2893    0.0435 C   0  0  0  0  0
    6.7828    6.7125    0.0650 C   0  0  0  0  0
    7.6840    7.5087   -0.1855 O   0  0  0  0  0
    5.4443    7.0602    0.3416 N   0  0  0  0  0
    4.5153    6.0494    0.5860 C   0  0  0  0  0
    4.6949    4.7609    0.5659 N   0  0  0  0  0
    5.0193    8.4428    0.3430 C   0  0  0  0  0
    5.9034    9.4935    0.6456 C   0  0  0  0  0
    5.4899   10.8330    0.6208 C   0  0  0  0  0
    4.1769   11.1479    0.2979 C   0  0  0  0  0
    3.2754   10.1333    0.0017 C   0  0  0  0  0
    3.6932    8.7949    0.0234 C   0  0  0  0  0
    3.6687   12.7891    0.2590 Cl  0  0  0  0  0
    8.4868    4.5542   -0.2739 S   0  0  0  0  0
    7.7927    2.9954   -0.1682 C   0  0  0  0  0
    8.5545    1.9063   -0.3569 N   0  0  0  0  0
    7.8510    0.7777   -0.2528 C   0  0  0  0  0
    6.5418    0.6516    0.0133 N   0  0  0  0  0
    0.3326    0.4412    1.7234 H   0  0  0  0  0
    4.2284   -0.4505    0.4115 H   0  0  0  0  0
    4.5428    0.2628    2.0074 H   0  0  0  0  0
    4.0269    2.4945    0.8224 H   0  0  0  0  0
    3.5102    6.3986    0.8623 H   0  0  0  0  0
    6.9357    9.3087    0.9342 H   0  0  0  0  0
    6.2046   11.6186    0.8547 H   0  0  0  0  0
    2.2484   10.3733   -0.2638 H   0  0  0  0  0
    2.9565    8.0520   -0.2719 H   0  0  0  0  0
    8.3997   -0.1472   -0.4012 H   0  0  0  0  0
  1  2  3  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5 25  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 22  1  0  0  0
  7 13  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 21  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 30  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 31  1  0  0  0
 16 17  2  0  0  0
 16 32  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 33  1  0  0  0
 19 34  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1784067

>  <PubChem CID>
54584891

>  <Formula>
C17H10ClN5OS

>  <Molecular Weight>
367.811000

>  <IUPAC Name>


>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C#CCNC1=C2C3=C(C(=O)N(C=N3)C4=CC=C(C=C4)Cl)SC2=NC=N1

>  <Isomeric SMILES>
C#CCNC1=C2C3=C(C(=O)N(C=N3)C4=CC=C(C=C4)Cl)SC2=NC=N1

>  <InChI Std. ID>
InChI=1S/C17H10ClN5OS/c1-2-7-19-15-12-13-14(25-16(12)21-8-20-15)17(24)23(9-22-13)11-5-3-10(18)4-6-11/h1,3-6,8-9H,7H2,(H,19,20,21)

>  <InChI Key>
DKKIMUKRHSOGAB-UHFFFAOYSA-N

