
 CHEMBL236038

 49 50  0  0  0  0  0  0  0  0999 V2000
    5.6759   -1.1023    1.2256 C   0  0  0  0  0
    4.1497   -1.2203    1.1848 C   0  0  0  0  0
    3.5155    0.1143    1.5956 C   0  0  0  0  0
    3.6721   -1.6193   -0.2420 C   0  0  0  0  0
    2.9151   -0.9275   -0.9207 O   0  0  0  0  0
    4.1353   -2.8333   -0.6954 N   0  0  0  0  0
    3.7204   -3.3977   -1.9676 C   0  0  0  0  0
    4.9036   -3.5251   -2.9436 C   0  0  0  0  0
    5.9631   -4.3217   -2.4016 O   0  0  0  0  0
    7.0743   -4.3709   -3.2984 C   0  0  0  0  0
    8.1196   -5.3318   -2.7966 C   0  0  0  0  0
    9.4455   -4.9119   -2.6157 C   0  0  0  0  0
   10.4301   -5.8190   -2.2188 C   0  0  0  0  0
   10.1013   -7.1555   -2.0024 C   0  0  0  0  0
    8.7863   -7.5843   -2.1734 C   0  0  0  0  0
    7.7998   -6.6776   -2.5667 C   0  0  0  0  0
    3.0515   -4.7045   -1.6952 C   0  0  0  0  0
    3.3884   -5.6160   -0.8010 N   0  0  0  0  0
    2.4651   -6.6240   -0.9073 N   0  0  0  0  0
    1.5658   -6.3468   -1.8384 N   0  0  0  0  0
    1.9195   -5.1496   -2.3293 N   0  0  0  0  0
    1.1515   -4.5038   -3.3695 C   0  0  0  0  0
   -0.0427   -5.3054   -3.8803 C   0  0  0  0  0
   -0.6973   -4.5772   -4.9711 C   0  0  0  0  0
   -1.1846   -3.9793   -5.8370 N   0  0  0  0  0
    3.7150   -2.2530    2.1514 N   0  0  0  0  0
    6.1707   -2.0561    1.0112 H   0  0  0  0  0
    6.0241   -0.7648    2.2088 H   0  0  0  0  0
    6.0297   -0.3816    0.4792 H   0  0  0  0  0
    3.8143    0.4080    2.6085 H   0  0  0  0  0
    2.4202    0.0634    1.5716 H   0  0  0  0  0
    3.8160    0.9186    0.9138 H   0  0  0  0  0
    4.7547   -3.4029   -0.1301 H   0  0  0  0  0
    2.9965   -2.7195   -2.4318 H   0  0  0  0  0
    5.2958   -2.5232   -3.1583 H   0  0  0  0  0
    4.5633   -3.9757   -3.8840 H   0  0  0  0  0
    7.4936   -3.3625   -3.3939 H   0  0  0  0  0
    6.7450   -4.7023   -4.2910 H   0  0  0  0  0
    9.7242   -3.8749   -2.7877 H   0  0  0  0  0
   11.4549   -5.4835   -2.0830 H   0  0  0  0  0
   10.8690   -7.8624   -1.6991 H   0  0  0  0  0
    8.5281   -8.6262   -2.0021 H   0  0  0  0  0
    6.7765   -7.0247   -2.6956 H   0  0  0  0  0
    1.8504   -4.2974   -4.1896 H   0  0  0  0  0
    0.8144   -3.5425   -2.9627 H   0  0  0  0  0
   -0.7603   -5.4793   -3.0699 H   0  0  0  0  0
    0.2809   -6.2881   -4.2427 H   0  0  0  0  0
    4.0686   -3.1691    1.8806 H   0  0  0  0  0
    2.6970   -2.3285    2.1234 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2 26  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7 17  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 16  2  0  0  0
 15 42  1  0  0  0
 16 43  1  0  0  0
 17 21  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 24 25  3  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL236038

>  <PubChem CID>
9950632

>  <Formula>
C17H23N7O2

>  <Molecular Weight>
357.418000

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

>  <XlogP>
-0.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C(=O)NC(COCC1=CC=CC=C1)C2=NN=NN2CCC#N)N

>  <Isomeric SMILES>
CC(C)(C(=O)N[C@H](COCC1=CC=CC=C1)C2=NN=NN2CCC#N)N

>  <InChI Std. ID>
InChI=1S/C17H23N7O2/c1-17(2,19)16(25)20-14(12-26-11-13-7-4-3-5-8-13)15-21-22-23-24(15)10-6-9-18/h3-5,7-8,14H,6,10-12,19H2,1-2H3,(H,20,25)/t14-/m1/s1

>  <InChI Key>
MYJPZNZBOVFLEU-CQSZACIVSA-N

