
 CHEMBL3976990

 43 45  0  0  0  0  0  0  0  0999 V2000
    3.9646    1.5038    2.7825 C   0  0  0  0  0
    5.2126    2.3631    2.9802 C   0  0  0  0  0
    5.9762    1.9712    4.2315 C   0  0  0  0  0
    6.1201    2.8890    5.2826 C   0  0  0  0  0
    6.8373    2.5473    6.4315 C   0  0  0  0  0
    7.4180    1.2858    6.5437 C   0  0  0  0  0
    7.2808    0.3633    5.5087 C   0  0  0  0  0
    6.5652    0.7034    4.3594 C   0  0  0  0  0
    6.1122    2.1911    1.8689 O   0  0  0  0  0
    5.8759    2.9728    0.7859 C   0  0  0  0  0
    4.9569    3.7753    0.6732 O   0  0  0  0  0
    6.8770    2.6934   -0.3112 C   0  0  0  0  0
    6.4707    1.4959   -1.0994 C   0  0  0  0  0
    7.0243    0.2395   -1.2883 C   0  0  0  0  0
    6.2440   -0.4721   -2.1646 N   0  0  0  0  0
    5.2198    0.2839   -2.5214 N   0  0  0  0  0
    5.3551    1.4677   -1.9063 N   0  0  0  0  0
    4.3841    2.5017   -2.1623 C   0  0  0  0  0
    8.2568   -0.3092   -0.7489 C   0  0  0  0  0
    9.0321   -1.1530   -1.5603 C   0  0  0  0  0
   10.2204   -1.7144   -1.0854 C   0  0  0  0  0
   10.6430   -1.4353    0.2104 C   0  0  0  0  0
    9.8809   -0.6127    1.0361 C   0  0  0  0  0
    8.6873   -0.0568    0.5604 C   0  0  0  0  0
   12.2501   -2.1884    0.8577 Br  0  0  0  0  0
    3.4090    1.8288    1.8964 H   0  0  0  0  0
    3.2970    1.5666    3.6483 H   0  0  0  0  0
    4.2193    0.4513    2.6172 H   0  0  0  0  0
    4.9178    3.4167    3.0631 H   0  0  0  0  0
    5.6776    3.8808    5.2160 H   0  0  0  0  0
    6.9442    3.2682    7.2384 H   0  0  0  0  0
    7.9771    1.0231    7.4365 H   0  0  0  0  0
    7.7330   -0.6208    5.5960 H   0  0  0  0  0
    6.4740   -0.0284    3.5592 H   0  0  0  0  0
    7.8743    2.5933    0.1276 H   0  0  0  0  0
    6.9351    3.5776   -0.9579 H   0  0  0  0  0
    3.6539    2.4946   -1.3497 H   0  0  0  0  0
    3.8837    2.3005   -3.1137 H   0  0  0  0  0
    4.8918    3.4670   -2.2230 H   0  0  0  0  0
    8.7088   -1.3829   -2.5754 H   0  0  0  0  0
   10.8014   -2.3656   -1.7340 H   0  0  0  0  0
   10.1992   -0.4013    2.0545 H   0  0  0  0  0
    8.0950    0.5509    1.2387 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
 12 36  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 37  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 42  1  0  0  0
 24 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3976990

>  <PubChem CID>
134151864

>  <Formula>
C19H18BrN3O2

>  <Molecular Weight>
400.276000

>  <IUPAC Name>
[(1S)-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-/m0/s1

>  <InChI Key>
KFPYGWLKMFYPCL-ZDUSSCGKSA-N

