
 MLS000089738

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    4.4903    4.4626   -0.0601 C   0  0  0  0  0
    5.2918    5.5464   -0.4251 N   0  0  0  0  0
    6.4469    5.0640   -0.9697 N   0  0  0  0  0
    6.4310    3.7455   -0.9346 N   0  0  0  0  0
    5.0676    6.9437   -0.3247 C   0  0  0  0  0
    4.0356    7.4449    0.3541 N   0  0  0  0  0
    4.1514    8.8224    0.1814 O   0  0  0  0  0
    5.2783    9.1453   -0.5676 N   0  0  0  0  0
    5.8456    7.9804   -0.8764 C   0  0  0  0  0
    6.9637    7.8523   -1.6124 N   0  0  0  0  0
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    1.9068    4.4383   -1.5450 C   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS000089738

>  <PubChem CID>
1043390

>  <Formula>
C18H21N7O3

>  <Molecular Weight>
383.412000

>  <IUPAC Name>
propan-2-yl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)triazole-4-carboxylate

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)OC(=O)C1=C(N(N=N1)C2=NON=C2N)CN3CCC4=CC=CC=C4C3

>  <Isomeric SMILES>
CC(C)OC(=O)C1=C(N(N=N1)C2=NON=C2N)CN3CCC4=CC=CC=C4C3

>  <InChI Std. ID>
InChI=1S/C18H21N7O3/c1-11(2)27-18(26)15-14(25(23-20-15)17-16(19)21-28-22-17)10-24-8-7-12-5-3-4-6-13(12)9-24/h3-6,11H,7-10H2,1-2H3,(H2,19,21)

>  <InChI Key>
AXTPHIGRLIBRCH-UHFFFAOYSA-N

