
 CHEMBL3215745

 60 62  0  0  0  0  0  0  0  0999 V2000
   -2.0515    0.4383    2.8199 C   0  0  0  0  0
   -2.6476    0.8637    1.4895 C   0  0  0  0  0
   -1.3848    1.2854    0.7353 C   0  0  0  0  0
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    0.0149   -0.3766    1.6484 C   0  0  0  0  0
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    1.5220   -0.2429    1.5553 C   0  0  0  0  0
    2.2411   -0.4654    2.5198 O   0  0  0  0  0
    2.0261    0.1466    0.3667 N   0  0  0  0  0
    0.7879    0.4740   -0.7885 S   0  0  0  0  0
    1.1961   -0.4398   -1.9527 O   0  0  0  0  0
    1.0858    1.9296   -1.1818 O   0  0  0  0  0
    3.4423    0.3159    0.0830 C   0  0  0  0  0
    4.1809   -1.0260    0.1767 C   0  0  0  0  0
    5.6850   -0.8637   -0.0699 C   0  0  0  0  0
    6.3981   -2.2113    0.1328 C   0  0  0  0  0
    7.8600   -2.1564   -0.1204 N   0  0  0  0  0
    8.6158   -1.1942    0.7193 C   0  0  0  0  0
    8.6685   -1.6397    2.1872 C   0  0  0  0  0
    9.2397   -2.9807    2.2411 N   0  0  0  0  0
    8.5569   -3.9946    1.4410 C   0  0  0  0  0
    8.4753   -3.5031   -0.0193 C   0  0  0  0  0
   10.4320   -3.2356    3.0213 C   0  0  0  0  0
   11.0091   -2.2071    3.7090 N   0  0  0  0  0
   12.1205   -2.3784    4.4678 C   0  0  0  0  0
   12.6998   -3.6389    4.5573 C   0  0  0  0  0
   12.1442   -4.6770    3.8849 N   0  0  0  0  0
   11.0305   -4.5141    3.1225 C   0  0  0  0  0
    2.2107   -2.6190   -4.2081 Cl  0  0  0  0  0
    4.6284   -2.7427    3.9181 Cl  0  0  0  0  0
   -2.2620   -0.6097    3.1250 H   0  0  0  0  0
   -2.4096    1.1394    3.6066 H   0  0  0  0  0
   -3.2783    1.7649    1.6586 H   0  0  0  0  0
   -3.2397    0.0840    0.9632 H   0  0  0  0  0
   -1.6290    1.9480   -0.1225 H   0  0  0  0  0
   -1.2478   -0.7169   -0.2002 H   0  0  0  0  0
   -0.2418   -1.4114    1.9644 H   0  0  0  0  0
   -0.0081    0.8004    3.5202 H   0  0  0  0  0
    3.8716    1.0482    0.8014 H   0  0  0  0  0
    3.5768    0.7195   -0.9440 H   0  0  0  0  0
    3.7509   -1.7374   -0.5625 H   0  0  0  0  0
    4.0441   -1.4505    1.1915 H   0  0  0  0  0
    6.0607   -0.1223    0.6638 H   0  0  0  0  0
    5.8647   -0.4869   -1.1002 H   0  0  0  0  0
    5.9447   -2.9369   -0.5788 H   0  0  0  0  0
    6.1793   -2.5679    1.1585 H   0  0  0  0  0
    8.2101   -0.1683    0.6326 H   0  0  0  0  0
    9.6592   -1.1311    0.3372 H   0  0  0  0  0
    9.2505   -0.8938    2.7658 H   0  0  0  0  0
    7.6463   -1.6531    2.6187 H   0  0  0  0  0
    9.0326   -4.9847    1.4421 H   0  0  0  0  0
    7.5373   -4.1460    1.8501 H   0  0  0  0  0
    9.5074   -3.4571   -0.4316 H   0  0  0  0  0
    7.9156   -4.2386   -0.6380 H   0  0  0  0  0
   12.5494   -1.5391    4.9987 H   0  0  0  0  0
   13.5857   -3.7932    5.1587 H   0  0  0  0  0
   10.6425   -5.3817    2.6240 H   0  0  0  0  0
    2.2827   -3.0771   -2.9128 H   0  0  0  0  0
    3.8581   -3.4556    3.0286 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3 36  1  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 11 13  2  0  0  0
 11 12  2  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
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 17 18  1  0  0  0
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 18 23  1  0  0  0
 18 19  1  0  0  0
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 20 21  1  0  0  0
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 24 25  2  0  0  0
 24 29  1  0  0  0
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 26 56  1  0  0  0
 27 28  1  0  0  0
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 28 29  2  0  0  0
 29 58  1  0  0  0
 30 59  1  0  0  0
 31 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3215745

>  <PubChem CID>
90664389

>  <Formula>
C19H29Cl2N5O4S

>  <Molecular Weight>
494.432000

>  <IUPAC Name>


>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC2C3C(C1O2)C(=O)N(S3(=O)=O)CCCCN4CCN(CC4)C5=NC=CN=C5.Cl.Cl

>  <Isomeric SMILES>
C1CC2C3C(C1O2)C(=O)N(S3(=O)=O)CCCCN4CCN(CC4)C5=NC=CN=C5.Cl.Cl

>  <InChI Std. ID>
InChI=1S/C19H27N5O4S.2ClH/c25-19-17-14-3-4-15(28-14)18(17)29(26,27)24(19)8-2-1-7-22-9-11-23(12-10-22)16-13-20-5-6-21-16;;/h5-6,13-15,17-18H,1-4,7-12H2;2*1H

>  <InChI Key>
AJVUREJWMAESDL-UHFFFAOYSA-N

