
 CHEMBL278635

 59 65  0  0  0  0  0  0  0  0999 V2000
    0.7765   -0.2003    0.3455 C   0  0  0  0  0
    2.2300   -0.1856    0.0580 C   0  0  0  0  0
    2.9174    0.9138   -0.1828 N   0  0  0  0  0
    4.1966    0.5633   -0.4977 N   0  0  0  0  0
    4.2764   -0.7475   -0.4487 C   0  0  0  0  0
    3.0551   -1.2939   -0.1001 N   0  0  0  0  0
    2.8348   -2.6664    0.0592 C   0  0  0  0  0
    3.5551   -3.6903   -0.5370 C   0  0  0  0  0
    3.0812   -4.9615   -0.0417 C   0  0  0  0  0
    2.0136   -4.8427    0.8208 C   0  0  0  0  0
    1.6110   -3.2147    1.0952 S   0  0  0  0  0
    1.3024   -5.9406    1.3846 C   0  0  0  0  0
    0.7037   -6.8844    1.7935 C   0  0  0  0  0
   -0.0227   -8.0295    2.2897 C   0  0  0  0  0
   -1.2864   -7.6127    2.9277 N   0  0  0  0  0
   -1.2746   -7.2699    4.3041 C   0  0  0  0  0
   -0.1090   -7.2199    5.0919 C   0  0  0  0  0
   -0.1489   -6.8850    6.4531 C   0  0  0  0  0
   -1.3574   -6.5832    7.0673 C   0  0  0  0  0
   -2.5262   -6.6075    6.3167 C   0  0  0  0  0
   -2.4798   -6.9414    4.9532 C   0  0  0  0  0
   -3.7390   -6.9302    4.1821 C   0  0  0  0  0
   -4.8105   -6.7056    4.7377 O   0  0  0  0  0
   -3.6826   -7.1719    2.7265 C   0  0  0  0  0
   -4.8678   -7.0551    1.9819 C   0  0  0  0  0
   -4.8481   -7.2536    0.6072 C   0  0  0  0  0
   -3.6464   -7.5604   -0.0180 C   0  0  0  0  0
   -2.4662   -7.6759    0.7306 C   0  0  0  0  0
   -2.4510   -7.4968    2.1267 C   0  0  0  0  0
    4.5688   -3.5231   -1.5871 C   0  0  0  0  0
    5.4290   -2.5660   -1.6144 N   0  0  0  0  0
    5.5057   -1.5653   -0.5591 C   0  0  0  0  0
    4.6435   -4.5444   -2.6728 C   0  0  0  0  0
    5.9134   -5.0780   -2.9527 C   0  0  0  0  0
    6.0729   -6.0454   -3.9457 C   0  0  0  0  0
    4.9678   -6.4859   -4.6691 C   0  0  0  0  0
    3.7068   -5.9431   -4.4158 C   0  0  0  0  0
    3.5402   -4.9625   -3.4299 C   0  0  0  0  0
    1.9614   -4.2790   -3.2657 Cl  0  0  0  0  0
    0.3453    0.7865    0.1442 H   0  0  0  0  0
    0.5861   -0.4275    1.3980 H   0  0  0  0  0
    0.2481   -0.9162   -0.2908 H   0  0  0  0  0
    3.4782   -5.9222   -0.3508 H   0  0  0  0  0
    0.5959   -8.6114    2.9831 H   0  0  0  0  0
   -0.2030   -8.7536    1.4868 H   0  0  0  0  0
    0.8737   -7.4202    4.6774 H   0  0  0  0  0
    0.7731   -6.8555    7.0296 H   0  0  0  0  0
   -1.3900   -6.3212    8.1215 H   0  0  0  0  0
   -3.4753   -6.3601    6.7880 H   0  0  0  0  0
   -5.8032   -6.8025    2.4774 H   0  0  0  0  0
   -5.7630   -7.1603    0.0281 H   0  0  0  0  0
   -3.6193   -7.7055   -1.0956 H   0  0  0  0  0
   -1.5634   -7.8933    0.1692 H   0  0  0  0  0
    6.3494   -0.9037   -0.7879 H   0  0  0  0  0
    5.7493   -2.0354    0.4019 H   0  0  0  0  0
    6.7863   -4.7334   -2.4007 H   0  0  0  0  0
    7.0608   -6.4479   -4.1594 H   0  0  0  0  0
    5.0905   -7.2374   -5.4462 H   0  0  0  0  0
    2.8571   -6.2771   -5.0075 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5 32  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  2  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 12 13  3  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 29  1  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
 17 46  1  0  0  0
 18 19  2  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 20 21  2  0  0  0
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 21 22  1  0  0  0
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 22 23  2  0  0  0
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 24 29  1  0  0  0
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 25 50  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
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 30 31  2  0  0  0
 30 33  1  0  0  0
 31 32  1  0  0  0
 32 54  1  0  0  0
 32 55  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 56  1  0  0  0
 35 36  2  0  0  0
 35 57  1  0  0  0
 36 37  1  0  0  0
 36 58  1  0  0  0
 37 38  2  0  0  0
 37 59  1  0  0  0
 38 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL278635

>  <PubChem CID>
14851892

>  <Formula>
C31H20ClN5OS

>  <Molecular Weight>
546.045000

>  <IUPAC Name>


>  <XlogP>
4.900

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NN=C2N1C3=C(C=C(S3)C#CCN4C5=CC=CC=C5C(=O)C6=CC=CC=C64)C(=NC2)C7=CC=CC=C7Cl

>  <Isomeric SMILES>
CC1=NN=C2N1C3=C(C=C(S3)C#CCN4C5=CC=CC=C5C(=O)C6=CC=CC=C64)C(=NC2)C7=CC=CC=C7Cl

>  <InChI Std. ID>
InChI=1S/C31H20ClN5OS/c1-19-34-35-28-18-33-29(21-10-2-5-13-25(21)32)24-17-20(39-31(24)37(19)28)9-8-16-36-26-14-6-3-11-22(26)30(38)23-12-4-7-15-27(23)36/h2-7,10-15,17H,16,18H2,1H3

>  <InChI Key>
FLCAVEJFGFMDRI-UHFFFAOYSA-N

