
 CHEMBL278072

 61 67  0  0  0  0  0  0  0  0999 V2000
    0.8433   -0.2040    0.2513 C   0  0  0  0  0
    2.3134   -0.1938    0.0691 C   0  0  0  0  0
    3.0186    0.9038   -0.1296 N   0  0  0  0  0
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    3.6820   -3.7037   -0.3868 C   0  0  0  0  0
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    2.0493   -4.8446    0.8666 C   0  0  0  0  0
    1.6109   -3.2158    1.0761 S   0  0  0  0  0
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   -0.0227   -8.0295    2.2897 C   0  0  0  0  0
   -1.2133   -7.6472    3.0445 N   0  0  0  0  0
   -2.4679   -7.4535    2.5176 C   0  0  0  0  0
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   -2.8671   -6.7916    6.0931 C   0  0  0  0  0
   -1.8642   -6.8621    7.0643 C   0  0  0  0  0
   -0.5633   -7.2052    6.7119 C   0  0  0  0  0
   -0.2288   -7.4894    5.3843 C   0  0  0  0  0
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    4.7547   -3.5487   -1.3780 C   0  0  0  0  0
    5.6118   -2.5869   -1.3573 N   0  0  0  0  0
    5.6213   -1.5833   -0.3022 C   0  0  0  0  0
    4.9001   -4.5796   -2.4540 C   0  0  0  0  0
    6.2104   -5.0008   -2.7457 C   0  0  0  0  0
    6.4491   -5.9757   -3.7155 C   0  0  0  0  0
    5.3821   -6.5469   -4.4015 C   0  0  0  0  0
    4.0800   -6.1172   -4.1435 C   0  0  0  0  0
    3.8342   -5.1195   -3.1909 C   0  0  0  0  0
    2.2012   -4.5646   -3.0651 Cl  0  0  0  0  0
    0.4302    0.7823    0.0133 H   0  0  0  0  0
    0.5770   -0.4244    1.2887 H   0  0  0  0  0
    0.3609   -0.9228   -0.4175 H   0  0  0  0  0
    3.6319   -5.9301   -0.1328 H   0  0  0  0  0
    0.6014   -8.6469    2.9440 H   0  0  0  0  0
   -0.3437   -8.6821    1.4718 H   0  0  0  0  0
   -5.3527   -7.6379    3.6817 H   0  0  0  0  0
   -5.0628   -5.9101    3.9201 H   0  0  0  0  0
   -6.1452   -6.5412    1.6840 H   0  0  0  0  0
   -4.7072   -5.5277    1.5650 H   0  0  0  0  0
   -4.7651   -8.5654    1.1939 H   0  0  0  0  0
   -4.6544   -7.3854   -0.1100 H   0  0  0  0  0
   -2.4431   -8.4630    0.6198 H   0  0  0  0  0
   -2.4415   -6.6936    0.5380 H   0  0  0  0  0
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    7.0572   -4.5606   -2.2204 H   0  0  0  0  0
    7.4691   -6.2826   -3.9380 H   0  0  0  0  0
    5.5645   -7.3096   -5.1553 H   0  0  0  0  0
    3.2576   -6.5520   -4.7085 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  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 30  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 28  1  0  0  0
  9 10  2  0  0  0
  9 41  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 42  1  0  0  0
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 15 27  1  0  0  0
 15 16  1  0  0  0
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 31 32  2  0  0  0
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 32 33  1  0  0  0
 32 58  1  0  0  0
 33 34  2  0  0  0
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 34 35  1  0  0  0
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 35 36  2  0  0  0
 35 61  1  0  0  0
 36 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL278072

>  <PubChem CID>
14851891

>  <Formula>
C30H24ClN5S

>  <Molecular Weight>
522.067000

>  <IUPAC Name>


>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=NN=C2N1C3=C(C=C(S3)C#CCN4C5=C(CCCC5)C6=CC=CC=C64)C(=NC2)C7=CC=CC=C7Cl

>  <Isomeric SMILES>
CC1=NN=C2N1C3=C(C=C(S3)C#CCN4C5=C(CCCC5)C6=CC=CC=C64)C(=NC2)C7=CC=CC=C7Cl

>  <InChI Std. ID>
InChI=1S/C30H24ClN5S/c1-19-33-34-28-18-32-29(23-12-2-5-13-25(23)31)24-17-20(37-30(24)36(19)28)9-8-16-35-26-14-6-3-10-21(26)22-11-4-7-15-27(22)35/h2-3,5-6,10,12-14,17H,4,7,11,15-16,18H2,1H3

>  <InChI Key>
AJAUSFIERKQXFW-UHFFFAOYSA-N

