
 CHEMBL2182038

 64 69  0  0  0  0  0  0  0  0999 V2000
    1.4936   -0.7217    0.8181 C   0  0  0  0  0
    2.9374   -0.4102    0.7371 C   0  0  0  0  0
    3.7015    0.4419   -0.0511 C   0  0  0  0  0
    5.0018    0.2480    0.4371 N   0  0  0  0  0
    5.0158   -0.7886    1.3008 N   0  0  0  0  0
    3.7696   -1.1397    1.5473 N   0  0  0  0  0
    6.2038    0.9271    0.1119 C   0  0  0  0  0
    6.2079    2.2618   -0.2994 C   0  0  0  0  0
    7.4237    2.8923   -0.6106 C   0  0  0  0  0
    8.6575    2.2150   -0.5414 C   0  0  0  0  0
    8.6217    0.8794   -0.1052 C   0  0  0  0  0
    7.4206    0.2484    0.2406 C   0  0  0  0  0
    9.9368    2.8795   -0.9016 C   0  0  0  0  0
    9.9985    3.8764   -1.8875 C   0  0  0  0  0
   11.2054    4.5107   -2.2192 C   0  0  0  0  0
   12.4206    4.1637   -1.6076 C   0  0  0  0  0
   12.3627    3.1500   -0.6408 C   0  0  0  0  0
   11.1510    2.5363   -0.2838 C   0  0  0  0  0
   13.7189    4.8700   -1.9818 C   0  0  0  0  0
   13.9527    6.2627   -1.3858 C   0  0  0  0  0
   14.7917    5.1285   -0.9191 C   0  0  0  0  0
   14.2197    4.6453   -3.4299 C   0  0  0  0  0
   15.3173    5.2304   -3.9417 N   0  0  0  0  0
   15.2783    4.7450   -5.1908 N   0  0  0  0  0
   14.2570    3.9290   -5.4731 N   0  0  0  0  0
   13.5683    3.8525   -4.3430 N   0  0  0  0  0
    3.3721    1.2334   -1.1555 N   0  0  0  0  0
    2.0953    1.3981   -1.7478 C   0  0  0  0  0
    1.0700    0.9903   -1.2424 O   0  0  0  0  0
    2.2218    2.0491   -2.9243 O   0  0  0  0  0
    1.0392    2.0590   -3.7469 C   0  0  0  0  0
    1.0285    3.3741   -4.5248 C   0  0  0  0  0
    1.0821    0.8189   -4.6209 C   0  0  0  0  0
    1.8365    0.7569   -5.8026 C   0  0  0  0  0
    1.8848   -0.4170   -6.5586 C   0  0  0  0  0
    1.1949   -1.5507   -6.1368 C   0  0  0  0  0
    0.4525   -1.5116   -4.9607 C   0  0  0  0  0
    0.3945   -0.3366   -4.2090 C   0  0  0  0  0
    1.2971   -1.4278    1.6328 H   0  0  0  0  0
    1.1426   -1.1940   -0.1040 H   0  0  0  0  0
    0.9070    0.1759    1.0317 H   0  0  0  0  0
    5.3069    2.8689   -0.3144 H   0  0  0  0  0
    7.3992    3.9467   -0.8837 H   0  0  0  0  0
    9.5376    0.2945   -0.0364 H   0  0  0  0  0
    7.4607   -0.7877    0.5763 H   0  0  0  0  0
    9.1079    4.1733   -2.4360 H   0  0  0  0  0
   11.1974    5.2795   -2.9907 H   0  0  0  0  0
   13.2732    2.8276   -0.1394 H   0  0  0  0  0
   11.1825    1.7838    0.5014 H   0  0  0  0  0
   13.2148    6.6604   -0.6979 H   0  0  0  0  0
   14.4222    7.0211   -2.0026 H   0  0  0  0  0
   15.8339    5.1089   -1.2220 H   0  0  0  0  0
   14.6388    4.7778    0.0943 H   0  0  0  0  0
   15.9783    4.9848   -5.8874 H   0  0  0  0  0
    4.1255    1.6408   -1.6936 H   0  0  0  0  0
    0.1267    2.0509   -3.1360 H   0  0  0  0  0
    1.9807    3.5565   -5.0347 H   0  0  0  0  0
    0.8910    4.2137   -3.8341 H   0  0  0  0  0
    0.2208    3.3984   -5.2634 H   0  0  0  0  0
    2.3988    1.6171   -6.1579 H   0  0  0  0  0
    2.4630   -0.4479   -7.4793 H   0  0  0  0  0
    1.2356   -2.4637   -6.7260 H   0  0  0  0  0
   -0.0848   -2.3975   -4.6295 H   0  0  0  0  0
   -0.1967   -0.3350   -3.2943 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 44  1  0  0  0
 12 45  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 15 16  2  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 48  1  0  0  0
 18 49  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
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 21 52  1  0  0  0
 21 53  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 31 56  1  0  0  0
 32 57  1  0  0  0
 32 58  1  0  0  0
 32 59  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 60  1  0  0  0
 35 36  2  0  0  0
 35 61  1  0  0  0
 36 37  1  0  0  0
 36 62  1  0  0  0
 37 38  2  0  0  0
 37 63  1  0  0  0
 38 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2182038

>  <PubChem CID>
71462862

>  <Formula>
C28H26N8O2

>  <Molecular Weight>
506.570000

>  <IUPAC Name>
[(1R)-1-phenylethyl] N-[5-methyl-3-[4-[4-[1-(2H-tetrazol-5-yl)cyclopropyl]phenyl]phenyl]triazol-4-yl]carbamate

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(N(N=N1)C2=CC=C(C=C2)C3=CC=C(C=C3)C4(CC4)C5=NNN=N5)NC(=O)OC(C)C6=CC=CC=C6

>  <Isomeric SMILES>
CC1=C(N(N=N1)C2=CC=C(C=C2)C3=CC=C(C=C3)C4(CC4)C5=NNN=N5)NC(=O)O[C@H](C)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C28H26N8O2/c1-18-25(29-27(37)38-19(2)20-6-4-3-5-7-20)36(35-30-18)24-14-10-22(11-15-24)21-8-12-23(13-9-21)28(16-17-28)26-31-33-34-32-26/h3-15,19H,16-17H2,1-2H3,(H,29,37)(H,31,32,33,34)/t19-/m1/s1

>  <InChI Key>
IBFKFXWDQNBRMW-LJQANCHMSA-N

