
 CHEMBL237302

 55 56  0  0  0  0  0  0  0  0999 V2000
    4.5267   -1.5957    1.4173 C   0  0  0  0  0
    3.2182   -1.0517    0.8347 C   0  0  0  0  0
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    5.3400   -1.8058   -2.9905 O   0  0  0  0  0
    6.6397   -1.7812   -3.5703 C   0  0  0  0  0
    7.2470   -0.4002   -3.4834 C   0  0  0  0  0
    6.5574    0.6906   -2.9327 C   0  0  0  0  0
    7.1499    1.9538   -2.8746 C   0  0  0  0  0
    8.4380    2.1443   -3.3688 C   0  0  0  0  0
    9.1348    1.0722   -3.9218 C   0  0  0  0  0
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    2.5946   -4.3353   -2.6235 C   0  0  0  0  0
    2.1142   -5.0544   -1.5888 N   0  0  0  0  0
    1.5132   -6.0542   -2.2680 N   0  0  0  0  0
    1.6569   -6.0178   -3.6017 N   0  0  0  0  0
    2.3494   -4.9141   -3.8413 N   0  0  0  0  0
    0.6233   -6.9968   -1.6233 C   0  0  0  0  0
   -0.6037   -6.3008   -1.0336 C   0  0  0  0  0
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    2.0738   -1.7503    1.4698 N   0  0  0  0  0
    4.6115   -2.6824    1.3071 H   0  0  0  0  0
    4.6119   -1.3693    2.4866 H   0  0  0  0  0
    5.3917   -1.1526    0.9099 H   0  0  0  0  0
    3.1165    0.6359    2.2245 H   0  0  0  0  0
    2.1741    0.8703    0.7436 H   0  0  0  0  0
    3.9328    1.0037    0.6969 H   0  0  0  0  0
    3.3703   -3.3341   -0.3941 H   0  0  0  0  0
    2.7420   -2.2675   -3.0716 H   0  0  0  0  0
    4.7322   -3.4625   -4.0636 H   0  0  0  0  0
    5.3344   -3.7901   -2.4211 H   0  0  0  0  0
    6.5670   -2.0715   -4.6249 H   0  0  0  0  0
    7.2840   -2.4895   -3.0366 H   0  0  0  0  0
    5.5459    0.5669   -2.5470 H   0  0  0  0  0
    6.5998    2.7875   -2.4460 H   0  0  0  0  0
    8.8961    3.1286   -3.3253 H   0  0  0  0  0
   10.1384    1.2210   -4.3112 H   0  0  0  0  0
    9.1016   -1.0164   -4.4171 H   0  0  0  0  0
    1.2025   -7.5067   -0.8461 H   0  0  0  0  0
    0.3260   -7.7412   -2.3708 H   0  0  0  0  0
   -1.1011   -5.7052   -1.8098 H   0  0  0  0  0
   -0.2880   -5.5964   -0.2534 H   0  0  0  0  0
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    2.0545   -2.7227    1.1695 H   0  0  0  0  0
    1.2116   -1.3357    1.1108 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2 28  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7 17  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
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 11 12  2  0  0  0
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 15 16  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL237302

>  <PubChem CID>
44434122

>  <Formula>
C19H27N7O2

>  <Molecular Weight>
385.472000

>  <IUPAC Name>
2-amino-N-[(1S)-1-[2-(4-cyanobutyl)tetrazol-5-yl]-2-phenylmethoxyethyl]-2-methylpropanamide

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C(=O)NC(COCC1=CC=CC=C1)C2=NN(N=N2)CCCCC#N)N

>  <Isomeric SMILES>
CC(C)(C(=O)N[C@H](COCC1=CC=CC=C1)C2=NN(N=N2)CCCCC#N)N

>  <InChI Std. ID>
InChI=1S/C19H27N7O2/c1-19(2,21)18(27)22-16(14-28-13-15-9-5-3-6-10-15)17-23-25-26(24-17)12-8-4-7-11-20/h3,5-6,9-10,16H,4,7-8,12-14,21H2,1-2H3,(H,22,27)/t16-/m1/s1

>  <InChI Key>
AIYLRQHXTNYMHM-MRXNPFEDSA-N

