
 CHEMBL2028838

 92 97  0  0  0  0  0  0  0  0999 V2000
    1.6999   -0.5201   -1.3243 C   0  0  0  0  0
    1.9640    0.8251   -0.6449 C   0  0  0  0  0
    3.1903    1.5588   -1.2084 C   0  0  0  0  0
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    6.3805    0.0608   -3.4339 H   0  0  0  0  0
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    7.1681    0.9619   -6.0124 H   0  0  0  0  0
    5.5201    1.6888   -7.7046 H   0  0  0  0  0
    4.3987    3.8899   -7.4892 H   0  0  0  0  0
    4.9347    5.3793   -5.5917 H   0  0  0  0  0
    7.1663    5.8317   -3.9424 H   0  0  0  0  0
    5.7371    5.2573   -3.0646 H   0  0  0  0  0
    9.7499    5.8028   -0.5671 H   0  0  0  0  0
    9.9341    3.2604   -1.5105 H   0  0  0  0  0
   12.9959    2.5990    0.2181 H   0  0  0  0  0
   12.2868    2.5605   -1.4182 H   0  0  0  0  0
   11.3775    1.1027    1.0157 H   0  0  0  0  0
    9.9777   -1.3076   -0.7800 H   0  0  0  0  0
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    9.4226    0.2400    1.7951 H   0  0  0  0  0
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    9.3294   -1.3109    6.9169 H   0  0  0  0  0
    7.4593    0.8319    5.2018 H   0  0  0  0  0
    7.3167   -0.0438    6.6149 H   0  0  0  0  0
    8.0921    6.0886    1.0625 H   0  0  0  0  0
    9.2260    4.9257    1.6975 H   0  0  0  0  0
    5.5761    5.4335    1.0505 H   0  0  0  0  0
    4.0832    3.3665    1.7454 H   0  0  0  0  0
    5.5685    1.2247    2.1648 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2028838

>  <PubChem CID>
10032469

>  <Formula>
C34H44N8O5S

>  <Molecular Weight>
676.837000

>  <IUPAC Name>


>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CCC2C(C1)CC3N2C(=O)C4CC5=CC=CC=C5CN4C(=O)C(NC(=O)CNC(=O)C(NC3=O)CCCN=C(N)N)CC6=CC=CS6

>  <Isomeric SMILES>
C1CCC2C(C1)C[C@@H]3N2C(=O)[C@H]4CC5=CC=CC=C5CN4C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC3=O)CCCN=C(N)N)CC6=CC=CS6

>  <InChI Std. ID>
InChI=1S/C34H44N8O5S/c35-34(36)37-13-5-11-24-30(44)38-18-29(43)39-25(17-23-10-6-14-48-23)32(46)41-19-22-9-2-1-7-20(22)15-28(41)33(47)42-26-12-4-3-8-21(26)16-27(42)31(45)40-24/h1-2,6-7,9-10,14,21,24-28H,3-5,8,11-13,15-19H2,(H,38,44)(H,39,43)(H,40,45)(H4,35,36,37)/t21?,24-,25-,26?,27-,28+/m0/s1

>  <InChI Key>
WTVAGRLSKNGDBG-VCDHWJRKSA-N

