
 SCHEMBL16706497

 43 45  0  0  0  0  0  0  0  0999 V2000
    1.4352    2.5774   -0.4589 C   0  0  0  0  0
    2.5646    3.3738   -1.1152 C   0  0  0  0  0
    2.0788    4.7011   -1.6671 C   0  0  0  0  0
    1.4670    5.6631   -0.8482 C   0  0  0  0  0
    0.9973    6.8627   -1.3882 C   0  0  0  0  0
    1.1437    7.1217   -2.7492 C   0  0  0  0  0
    1.7645    6.1848   -3.5713 C   0  0  0  0  0
    2.2304    4.9832   -3.0343 C   0  0  0  0  0
    3.6118    3.6425   -0.1614 O   0  0  0  0  0
    4.5018    2.6269    0.0057 C   0  0  0  0  0
    4.4203    1.5320   -0.5374 O   0  0  0  0  0
    5.6176    3.0303    0.9499 C   0  0  0  0  0
    6.9399    2.8235    0.2926 C   0  0  0  0  0
    7.8964    1.8190    0.3301 C   0  0  0  0  0
    8.9520    2.1758   -0.4744 N   0  0  0  0  0
    8.6840    3.3460   -1.0286 N   0  0  0  0  0
    7.4844    3.7379   -0.5800 N   0  0  0  0  0
    6.9413    4.9951   -1.0302 C   0  0  0  0  0
    7.9127    0.5780    1.0925 C   0  0  0  0  0
    6.7508   -0.1225    1.4391 C   0  0  0  0  0
    6.8219   -1.3150    2.1705 C   0  0  0  0  0
    8.0608   -1.8277    2.5447 C   0  0  0  0  0
    9.2299   -1.1634    2.1893 C   0  0  0  0  0
    9.1529    0.0318    1.4666 C   0  0  0  0  0
    8.1548   -3.4394    3.5267 Br  0  0  0  0  0
    1.8022    1.6170   -0.0825 H   0  0  0  0  0
    0.6281    2.3788   -1.1723 H   0  0  0  0  0
    1.0129    3.1032    0.4038 H   0  0  0  0  0
    2.9703    2.7868   -1.9489 H   0  0  0  0  0
    1.3443    5.4825    0.2174 H   0  0  0  0  0
    0.5121    7.5943   -0.7469 H   0  0  0  0  0
    0.7730    8.0530   -3.1697 H   0  0  0  0  0
    1.8806    6.3857   -4.6333 H   0  0  0  0  0
    2.7053    4.2628   -3.6977 H   0  0  0  0  0
    5.5197    2.4465    1.8702 H   0  0  0  0  0
    5.4960    4.0790    1.2444 H   0  0  0  0  0
    6.1031    4.7871   -1.6990 H   0  0  0  0  0
    7.7136    5.5571   -1.5624 H   0  0  0  0  0
    6.6117    5.5699   -0.1620 H   0  0  0  0  0
    5.7712    0.2194    1.1242 H   0  0  0  0  0
    5.9049   -1.8392    2.4276 H   0  0  0  0  0
   10.2033   -1.5631    2.4604 H   0  0  0  0  0
   10.0782    0.5359    1.1896 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
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 19 20  2  0  0  0
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 20 21  1  0  0  0
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 24 43  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL16706497

>  <PubChem CID>
118067342

>  <Formula>
C19H18BrN3O2

>  <Molecular Weight>
400.276000

>  <IUPAC Name>
[(1R)-1-phenylethyl] 2-[5-(4-bromophenyl)-3-methyltriazol-4-yl]acetate

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C1=CC=CC=C1)OC(=O)CC2=C(N=NN2C)C3=CC=C(C=C3)Br

>  <Isomeric SMILES>
C[C@H](C1=CC=CC=C1)OC(=O)CC2=C(N=NN2C)C3=CC=C(C=C3)Br

>  <InChI Std. ID>
InChI=1S/C19H18BrN3O2/c1-13(14-6-4-3-5-7-14)25-18(24)12-17-19(21-22-23(17)2)15-8-10-16(20)11-9-15/h3-11,13H,12H2,1-2H3/t13-/m1/s1

>  <InChI Key>
KFPYGWLKMFYPCL-CYBMUJFWSA-N

