
 CHEMBL498393

 63 65  0  0  0  0  0  0  0  0999 V2000
    7.8899   -2.3828   -6.8351 C   0  0  0  0  0
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    5.2042    4.3691   -0.0992 N   0  0  0  0  0
    5.8886    6.2390   -1.0503 N   0  0  0  0  0
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    8.8668   -1.9390   -7.0505 H   0  0  0  0  0
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    8.9216   -3.5151   -4.5869 H   0  0  0  0  0
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    8.8741   -6.8642   -0.0326 H   0  0  0  0  0
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   12.3661   -4.6053    0.9924 H   0  0  0  0  0
   11.0625   -2.5357    0.9746 H   0  0  0  0  0
    8.9421   -1.5185   -0.1687 H   0  0  0  0  0
    7.7052   -2.2516    2.5597 H   0  0  0  0  0
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    6.7481    3.9759    2.0436 H   0  0  0  0  0
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    4.2814    4.7790   -0.1814 H   0  0  0  0  0
    6.7007    6.8287   -1.2058 H   0  0  0  0  0
    5.5691    5.8340   -1.9215 H   0  0  0  0  0
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  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
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  4  5  2  0  0  0
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  8  9  2  0  0  0
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 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL498393

>  <PubChem CID>
24970440

>  <Formula>
C23H31N5O3S

>  <Molecular Weight>
457.593000

>  <IUPAC Name>
N-[4-(diaminomethylideneamino)butyl]-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CCC3=CC=CC=C3C2CC(=O)NCCCCN=C(N)N

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CCC3=CC=CC=C3C2CC(=O)NCCCCN=C(N)N

>  <InChI Std. ID>
InChI=1S/C23H31N5O3S/c1-17-8-10-19(11-9-17)32(30,31)28-15-12-18-6-2-3-7-20(18)21(28)16-22(29)26-13-4-5-14-27-23(24)25/h2-3,6-11,21H,4-5,12-16H2,1H3,(H,26,29)(H4,24,25,27)

>  <InChI Key>
BUQXVFOLRIBODB-UHFFFAOYSA-N

