
 CHEMBL286337

 62 67  0  0  0  0  0  0  0  0999 V2000
    4.7370    1.7703   -4.7890 C   0  0  0  0  0
    5.7364    2.0062   -3.7011 C   0  0  0  0  0
    7.0827    2.1638   -3.9863 C   0  0  0  0  0
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    5.8544    2.4994    0.1025 C   0  0  0  0  0
    4.8971    3.6705    0.3511 C   0  0  0  0  0
    5.4871    5.0098    0.0058 C   0  0  0  0  0
    5.3653    5.7113   -1.1777 C   0  0  0  0  0
    5.9649    7.0205   -1.1287 C   0  0  0  0  0
    6.6173    7.1826    0.0831 C   0  0  0  0  0
    6.4079    5.8814    1.1455 S   0  0  0  0  0
    7.4221    8.2660    0.4511 N   0  0  0  0  0
    7.7870    8.7891    1.6856 C   0  0  0  0  0
    8.6197    9.7968    1.5108 N   0  0  0  0  0
    8.8155    9.9675    0.1707 N   0  0  0  0  0
    8.0973    9.0622   -0.4559 C   0  0  0  0  0
    8.1008    8.7719   -1.9072 C   0  0  0  0  0
    6.7716    8.8606   -2.4977 N   0  0  0  0  0
    5.8222    8.0555   -2.1623 C   0  0  0  0  0
    4.5239    8.1758   -2.8983 C   0  0  0  0  0
    4.6088    8.4208   -4.2808 C   0  0  0  0  0
    3.4589    8.5395   -5.0625 C   0  0  0  0  0
    2.2038    8.4065   -4.4735 C   0  0  0  0  0
    2.1028    8.1907   -3.0984 C   0  0  0  0  0
    3.2538    8.1006   -2.3027 C   0  0  0  0  0
    2.9935    7.9957   -0.5968 Cl  0  0  0  0  0
    7.2561    8.3783    3.0062 C   0  0  0  0  0
    9.3746    2.4736   -3.5892 C   0  0  0  0  0
    9.0239    2.4286   -5.0936 C   0  0  0  0  0
    7.6153    2.0960   -5.2472 O   0  0  0  0  0
    9.2527    3.7881   -5.7628 C   0  0  0  0  0
    9.8294    1.3464   -5.8156 C   0  0  0  0  0
    3.7354    1.5972   -4.3818 H   0  0  0  0  0
    5.0129    0.8895   -5.3772 H   0  0  0  0  0
    4.6851    2.6430   -5.4481 H   0  0  0  0  0
    8.3971    2.6852   -0.9041 H   0  0  0  0  0
    4.2998    1.9797   -2.0955 H   0  0  0  0  0
    6.7331    2.6001    0.7524 H   0  0  0  0  0
    5.3645    1.5640    0.4012 H   0  0  0  0  0
    4.5947    3.6616    1.4062 H   0  0  0  0  0
    3.9722    3.5326   -0.2236 H   0  0  0  0  0
    4.8134    5.3246   -2.0283 H   0  0  0  0  0
    8.7403    9.5043   -2.4132 H   0  0  0  0  0
    8.5520    7.7926   -2.1111 H   0  0  0  0  0
    5.5824    8.5294   -4.7598 H   0  0  0  0  0
    3.5428    8.7408   -6.1271 H   0  0  0  0  0
    1.3062    8.4942   -5.0792 H   0  0  0  0  0
    1.1155    8.1197   -2.6467 H   0  0  0  0  0
    7.4944    9.1387    3.7582 H   0  0  0  0  0
    7.7097    7.4407    3.3386 H   0  0  0  0  0
    6.1668    8.2773    2.9869 H   0  0  0  0  0
    9.9711    1.6100   -3.2752 H   0  0  0  0  0
    9.8984    3.3923   -3.3054 H   0  0  0  0  0
    8.6466    4.5671   -5.2864 H   0  0  0  0  0
    8.9486    3.7602   -6.8154 H   0  0  0  0  0
   10.3045    4.0882   -5.7124 H   0  0  0  0  0
    9.6195    0.3579   -5.3913 H   0  0  0  0  0
   10.9059    1.5334   -5.7479 H   0  0  0  0  0
    9.5497    1.2925   -6.8741 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 12 22  1  0  0  0
 12 13  2  0  0  0
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 31 32  1  0  0  0
 31 55  1  0  0  0
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 32 33  1  0  0  0
 32 35  1  0  0  0
 32 34  1  0  0  0
 34 57  1  0  0  0
 34 58  1  0  0  0
 34 59  1  0  0  0
 35 60  1  0  0  0
 35 61  1  0  0  0
 35 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL286337

>  <PubChem CID>
15084161

>  <Formula>
C28H27ClN4OS

>  <Molecular Weight>
503.061000

>  <IUPAC Name>


>  <XlogP>
5.000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C2C(=CC(=C1)CCC3=CC4=C(S3)N5C(=NN=C5CN=C4C6=CC=CC=C6Cl)C)CC(O2)(C)C

>  <Isomeric SMILES>
CC1=C2C(=CC(=C1)CCC3=CC4=C(S3)N5C(=NN=C5CN=C4C6=CC=CC=C6Cl)C)CC(O2)(C)C

>  <InChI Std. ID>
InChI=1S/C28H27ClN4OS/c1-16-11-18(12-19-14-28(3,4)34-26(16)19)9-10-20-13-22-25(21-7-5-6-8-23(21)29)30-15-24-32-31-17(2)33(24)27(22)35-20/h5-8,11-13H,9-10,14-15H2,1-4H3

>  <InChI Key>
CGZXHWXWMUAPIA-UHFFFAOYSA-N

