
 CHEMBL237925

 53 55  0  0  0  0  0  0  0  0999 V2000
    2.1853   -2.2132    2.0278 C   0  0  0  0  0
    3.2677   -1.4441    1.2674 C   0  0  0  0  0
    4.6611   -1.9639    1.6325 C   0  0  0  0  0
    2.9833   -1.5334   -0.2646 C   0  0  0  0  0
    2.4027   -0.6305   -0.8673 O   0  0  0  0  0
    3.3346   -2.7104   -0.8793 N   0  0  0  0  0
    3.2007   -2.9047   -2.3172 C   0  0  0  0  0
    4.5636   -2.8535   -3.0381 C   0  0  0  0  0
    5.1258   -1.5384   -2.9491 O   0  0  0  0  0
    6.3113   -1.3869   -3.7360 C   0  0  0  0  0
    7.4564   -2.2103   -3.2024 C   0  0  0  0  0
    7.8787   -2.0562   -1.8739 C   0  0  0  0  0
    8.9114   -2.8429   -1.3642 C   0  0  0  0  0
    9.5343   -3.7866   -2.1786 C   0  0  0  0  0
    9.1320   -3.9383   -3.5045 C   0  0  0  0  0
    8.0994   -3.1522   -4.0171 C   0  0  0  0  0
    2.5754   -4.2408   -2.5104 C   0  0  0  0  0
    3.0855   -5.4095   -2.1677 N   0  0  0  0  0
    2.1815   -6.3580   -2.5703 N   0  0  0  0  0
    1.1318   -5.7961   -3.1497 N   0  0  0  0  0
    1.3621   -4.4742   -3.0965 N   0  0  0  0  0
    0.4077   -3.5523   -3.6663 C   0  0  0  0  0
    0.6808   -3.3241   -5.1468 C   0  0  0  0  0
   -0.2479   -2.3430   -5.7457 C   0  0  0  0  0
    0.1123   -1.4810   -6.7066 N   0  0  0  0  0
   -1.0622   -0.8557   -6.9021 N   0  0  0  0  0
   -2.0767   -1.2710   -6.1320 N   0  0  0  0  0
   -1.5625   -2.2373   -5.3853 N   0  0  0  0  0
    3.2029   -0.0179    1.6705 N   0  0  0  0  0
    1.1855   -1.8218    1.8027 H   0  0  0  0  0
    2.3338   -2.1488    3.1123 H   0  0  0  0  0
    2.1827   -3.2742    1.7532 H   0  0  0  0  0
    4.9113   -1.7381    2.6760 H   0  0  0  0  0
    5.4339   -1.5201    0.9945 H   0  0  0  0  0
    4.7285   -3.0520    1.5217 H   0  0  0  0  0
    3.8125   -3.4376   -0.3626 H   0  0  0  0  0
    2.5759   -2.1049   -2.7252 H   0  0  0  0  0
    4.4278   -3.1125   -4.0960 H   0  0  0  0  0
    5.2517   -3.5789   -2.5883 H   0  0  0  0  0
    6.5955   -0.3288   -3.7076 H   0  0  0  0  0
    6.0878   -1.6274   -4.7823 H   0  0  0  0  0
    7.3878   -1.3288   -1.2289 H   0  0  0  0  0
    9.2241   -2.7249   -0.3302 H   0  0  0  0  0
   10.3343   -4.4046   -1.7793 H   0  0  0  0  0
    9.6202   -4.6747   -4.1376 H   0  0  0  0  0
    7.7944   -3.2900   -5.0511 H   0  0  0  0  0
    0.4497   -2.6183   -3.0960 H   0  0  0  0  0
   -0.5913   -3.9766   -3.5069 H   0  0  0  0  0
    0.5979   -4.2707   -5.6949 H   0  0  0  0  0
    1.7146   -2.9793   -5.2812 H   0  0  0  0  0
   -1.1790   -0.1157   -7.5893 H   0  0  0  0  0
    2.3096    0.3521    1.3305 H   0  0  0  0  0
    3.8941    0.4979    1.1217 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2 29  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7 17  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 45  1  0  0  0
 16 46  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
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 21 22  1  0  0  0
 22 23  1  0  0  0
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 22 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
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 24 25  2  0  0  0
 24 28  1  0  0  0
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 29 52  1  0  0  0
 29 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL237925

>  <PubChem CID>
44434119

>  <Formula>
C17H24N10O2

>  <Molecular Weight>
400.447000

>  <IUPAC Name>
2-amino-2-methyl-N-[(1S)-2-phenylmethoxy-1-[1-[2-(2H-tetrazol-5-yl)ethyl]tetrazol-5-yl]ethyl]propanamide

>  <XlogP>
-0.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)(C(=O)NC(COCC1=CC=CC=C1)C2=NN=NN2CCC3=NNN=N3)N

>  <Isomeric SMILES>
CC(C)(C(=O)N[C@H](COCC1=CC=CC=C1)C2=NN=NN2CCC3=NNN=N3)N

>  <InChI Std. ID>
InChI=1S/C17H24N10O2/c1-17(2,18)16(28)19-13(11-29-10-12-6-4-3-5-7-12)15-22-25-26-27(15)9-8-14-20-23-24-21-14/h3-7,13H,8-11,18H2,1-2H3,(H,19,28)(H,20,21,23,24)/t13-/m1/s1

>  <InChI Key>
AWORQDVTWQVKQK-CYBMUJFWSA-N

