
 CHEMBL280210

 58 64  0  0  0  0  0  0  0  0999 V2000
    0.6749   -0.2370    0.2419 C   0  0  0  0  0
    2.1253   -0.1996   -0.0584 C   0  0  0  0  0
    2.7850    0.9079   -0.3365 N   0  0  0  0  0
    4.0705    0.5783   -0.6462 N   0  0  0  0  0
    4.1831   -0.7274   -0.5562 C   0  0  0  0  0
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    3.5330   -3.6882   -0.5601 C   0  0  0  0  0
    3.0830   -4.9570   -0.0349 C   0  0  0  0  0
    2.0029   -4.8407    0.8119 C   0  0  0  0  0
    1.5651   -3.2156    1.0456 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
   -1.0727   -7.6237    3.2156 N   0  0  0  0  0
   -2.2484   -6.9827    2.6456 C   0  0  0  0  0
   -3.3462   -6.6928    3.6267 C   0  0  0  0  0
   -4.6157   -6.3175    3.1614 C   0  0  0  0  0
   -5.6177   -5.9601    4.0592 C   0  0  0  0  0
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   -4.0934   -6.3236    5.9160 C   0  0  0  0  0
   -3.0802   -6.7045    5.0031 C   0  0  0  0  0
   -1.8242   -7.0833    5.4950 C   0  0  0  0  0
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   -2.5560   -6.6756    7.7678 C   0  0  0  0  0
   -3.8156   -6.3129    7.2921 C   0  0  0  0  0
   -0.7656   -7.5602    4.5686 C   0  0  0  0  0
    0.3193   -7.9142    5.0250 O   0  0  0  0  0
    4.5467   -3.5281   -1.6115 C   0  0  0  0  0
    5.3816   -2.5508   -1.6684 N   0  0  0  0  0
    5.4312   -1.5187   -0.6429 C   0  0  0  0  0
    4.6499   -4.5840   -2.6600 C   0  0  0  0  0
    5.9309   -5.1094   -2.9049 C   0  0  0  0  0
    6.1154   -6.1120   -3.8578 C   0  0  0  0  0
    5.0253   -6.5966   -4.5755 C   0  0  0  0  0
    3.7533   -6.0631   -4.3574 C   0  0  0  0  0
    3.5616   -5.0477   -3.4119 C   0  0  0  0  0
    1.9716   -4.3828   -3.2898 Cl  0  0  0  0  0
    0.2227    0.7372    0.0250 H   0  0  0  0  0
    0.4975   -0.4464    1.3004 H   0  0  0  0  0
    0.1553   -0.9752   -0.3759 H   0  0  0  0  0
    3.5025   -5.9173   -0.3147 H   0  0  0  0  0
    0.6613   -8.7259    2.7870 H   0  0  0  0  0
   -0.4922   -8.5837    1.4694 H   0  0  0  0  0
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   -1.9325   -6.0366    2.1902 H   0  0  0  0  0
   -4.8253   -6.2907    2.0939 H   0  0  0  0  0
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    6.2588   -0.8435   -0.8905 H   0  0  0  0  0
    5.6852   -1.9544    0.3316 H   0  0  0  0  0
    6.7916   -4.7318   -2.3546 H   0  0  0  0  0
    7.1111   -6.5085   -4.0432 H   0  0  0  0  0
    5.1677   -7.3772   -5.3199 H   0  0  0  0  0
    2.9150   -6.4345   -4.9444 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  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 31  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 29  1  0  0  0
  9 10  2  0  0  0
  9 42  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
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 15 27  1  0  0  0
 15 16  1  0  0  0
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 17 18  2  0  0  0
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 35 36  1  0  0  0
 35 57  1  0  0  0
 36 37  2  0  0  0
 36 58  1  0  0  0
 37 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL280210

>  <PubChem CID>
14851875

>  <Formula>
C30H20ClN5OS

>  <Molecular Weight>
534.034000

>  <IUPAC Name>


>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NN=C2N1C3=C(C=C(S3)C#CCN4CC5=CC=CC6=C5C(=CC=C6)C4=O)C(=NC2)C7=CC=CC=C7Cl

>  <Isomeric SMILES>
CC1=NN=C2N1C3=C(C=C(S3)C#CCN4CC5=CC=CC6=C5C(=CC=C6)C4=O)C(=NC2)C7=CC=CC=C7Cl

>  <InChI Std. ID>
InChI=1S/C30H20ClN5OS/c1-18-33-34-26-16-32-28(22-11-2-3-13-25(22)31)24-15-21(38-30(24)36(18)26)10-6-14-35-17-20-9-4-7-19-8-5-12-23(27(19)20)29(35)37/h2-5,7-9,11-13,15H,14,16-17H2,1H3

>  <InChI Key>
DVHGXORTECZRMT-UHFFFAOYSA-N

