
 CHEMBL1173578

 47 51  0  0  0  0  0  0  0  0999 V2000
    3.0247   -1.0376    0.5550 C   0  0  0  0  0
    2.5243    0.2613    0.1348 N   0  0  0  0  0
    1.0619    0.3494    0.0035 C   0  0  0  0  0
    0.3633    0.5136    1.3375 C   0  0  0  0  0
    0.1446    1.7924    1.8671 C   0  0  0  0  0
   -0.5138    1.9647    3.0850 C   0  0  0  0  0
   -0.9580    0.8558    3.7984 C   0  0  0  0  0
   -0.7472   -0.4240    3.2899 C   0  0  0  0  0
   -0.0948   -0.5947    2.0658 C   0  0  0  0  0
    3.3322    1.3974   -0.0138 C   0  0  0  0  0
    2.7085    2.5677   -0.0928 N   0  0  0  0  0
    3.4092    3.7460   -0.1648 C   0  0  0  0  0
    3.0825    5.0900   -0.2118 C   0  0  0  0  0
    4.2217    5.8564   -0.3089 N   0  0  0  0  0
    5.2658    5.0411   -0.3043 N   0  0  0  0  0
    4.7948    3.7859   -0.2061 N   0  0  0  0  0
    5.5359    2.5981   -0.1916 C   0  0  0  0  0
    4.8170    1.4245   -0.1011 C   0  0  0  0  0
    5.8814    0.0977   -0.1870 S   0  0  0  0  0
    7.2665    1.1051   -0.2863 C   0  0  0  0  0
    6.9373    2.4430   -0.2811 C   0  0  0  0  0
    1.5270    5.8175   -0.2505 S   0  0  0  0  0
    0.5541    4.7930    0.0597 O   0  0  0  0  0
    1.6423    7.0204    0.5514 O   0  0  0  0  0
    1.3153    6.2922   -1.9429 C   0  0  0  0  0
    0.6595    5.4238   -2.8204 C   0  0  0  0  0
    0.4840    5.8116   -4.1458 C   0  0  0  0  0
    0.9474    7.0510   -4.5913 C   0  0  0  0  0
    1.5895    7.9179   -3.7040 C   0  0  0  0  0
    1.7718    7.5423   -2.3741 C   0  0  0  0  0
   -0.3099    4.7530   -5.2450 Cl  0  0  0  0  0
    3.6651   -0.9443    1.4377 H   0  0  0  0  0
    3.5665   -1.5233   -0.2615 H   0  0  0  0  0
    2.2208   -1.7282    0.8287 H   0  0  0  0  0
    0.6861   -0.5585   -0.4880 H   0  0  0  0  0
    0.7653    1.1594   -0.6753 H   0  0  0  0  0
    0.4785    2.6713    1.3237 H   0  0  0  0  0
   -0.6801    2.9684    3.4688 H   0  0  0  0  0
   -1.4711    0.9906    4.7463 H   0  0  0  0  0
   -1.0968   -1.2904    3.8456 H   0  0  0  0  0
    0.0434   -1.6027    1.6834 H   0  0  0  0  0
    8.2525    0.6651   -0.3561 H   0  0  0  0  0
    7.6615    3.2462   -0.3529 H   0  0  0  0  0
    0.2892    4.4598   -2.4785 H   0  0  0  0  0
    0.8073    7.3492   -5.6277 H   0  0  0  0  0
    1.9453    8.8857   -4.0504 H   0  0  0  0  0
    2.2681    8.2240   -1.6843 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  2  0  0  0
  8 40  1  0  0  0
  9 41  1  0  0  0
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 11 12  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 22  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
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 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
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 21 43  1  0  0  0
 22 25  1  0  0  0
 22 24  2  0  0  0
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 27 28  2  0  0  0
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 30 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1173578

>  <PubChem CID>
16019292

>  <Formula>
C21H16ClN5O2S2

>  <Molecular Weight>
469.962000

>  <IUPAC Name>


>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN(CC1=CC=CC=C1)C2=NC3=C(N=NN3C4=C2SC=C4)S(=O)(=O)C5=CC(=CC=C5)Cl

>  <Isomeric SMILES>
CN(CC1=CC=CC=C1)C2=NC3=C(N=NN3C4=C2SC=C4)S(=O)(=O)C5=CC(=CC=C5)Cl

>  <InChI Std. ID>
InChI=1S/C21H16ClN5O2S2/c1-26(13-14-6-3-2-4-7-14)19-18-17(10-11-30-18)27-20(23-19)21(24-25-27)31(28,29)16-9-5-8-15(22)12-16/h2-12H,13H2,1H3

>  <InChI Key>
AFEOLFPUJYURJM-UHFFFAOYSA-N

