
 CHEMBL2182045

 61 64  0  0  0  0  0  0  0  0999 V2000
   13.0695    9.3183    1.7528 C   0  0  0  0  0
   11.7540    8.5421    1.8392 C   0  0  0  0  0
   11.3370    8.3904    3.3071 C   0  0  0  0  0
   10.6172    9.1998    1.0156 C   0  0  0  0  0
   10.9662    9.5206   -0.4384 C   0  0  0  0  0
    9.3804    8.4420    1.0938 O   0  0  0  0  0
    9.3431    7.1873    0.5757 C   0  0  0  0  0
   10.2672    6.6523   -0.0159 O   0  0  0  0  0
    8.1026    6.6543    0.8029 N   0  0  0  0  0
    7.7146    5.3788    0.4191 C   0  0  0  0  0
    6.4489    4.8888    0.1256 C   0  0  0  0  0
    6.5269    3.5500   -0.1581 N   0  0  0  0  0
    7.7896    3.1763   -0.0566 N   0  0  0  0  0
    8.5113    4.2543    0.3099 N   0  0  0  0  0
    9.8723    4.0259    0.7255 C   0  0  0  0  0
    5.1884    5.6078    0.0518 C   0  0  0  0  0
    4.0009    4.9343    0.3585 C   0  0  0  0  0
    2.7572    5.5612    0.2063 C   0  0  0  0  0
    2.6545    6.8851   -0.2513 C   0  0  0  0  0
    3.8575    7.5595   -0.5273 C   0  0  0  0  0
    5.1033    6.9285   -0.3966 C   0  0  0  0  0
    1.3362    7.5166   -0.4959 C   0  0  0  0  0
    0.2212    7.2541    0.3165 C   0  0  0  0  0
   -1.0383    7.8059    0.0344 C   0  0  0  0  0
   -1.2370    8.6614   -1.0589 C   0  0  0  0  0
   -0.1186    8.9359   -1.8591 C   0  0  0  0  0
    1.1353    8.3742   -1.5889 C   0  0  0  0  0
   -2.6062    9.2541   -1.3957 C   0  0  0  0  0
   -3.3751    9.9554   -0.2762 C   0  0  0  0  0
   -2.7327   10.7780   -1.3468 C   0  0  0  0  0
   -3.3595    8.5680   -2.4985 C   0  0  0  0  0
   -2.9142    8.3732   -3.6179 O   0  0  0  0  0
   -4.6193    8.2051   -2.1746 O   0  0  0  0  0
   13.4633    9.3138    0.7315 H   0  0  0  0  0
   13.8315    8.8603    2.3927 H   0  0  0  0  0
   12.9405   10.3580    2.0690 H   0  0  0  0  0
   11.9496    7.5324    1.4625 H   0  0  0  0  0
   11.1449    9.3663    3.7657 H   0  0  0  0  0
   12.1251    7.8955    3.8847 H   0  0  0  0  0
   10.4305    7.7845    3.4040 H   0  0  0  0  0
   10.3745   10.1587    1.4917 H   0  0  0  0  0
   11.3935    8.6566   -0.9560 H   0  0  0  0  0
   11.6927   10.3369   -0.4982 H   0  0  0  0  0
   10.0704    9.8204   -0.9927 H   0  0  0  0  0
    7.3970    7.3167    1.0952 H   0  0  0  0  0
   10.1293    4.7004    1.5440 H   0  0  0  0  0
   10.5256    4.1665   -0.1375 H   0  0  0  0  0
    9.9677    2.9972    1.0893 H   0  0  0  0  0
    4.0291    3.8962    0.6880 H   0  0  0  0  0
    1.8634    4.9754    0.4112 H   0  0  0  0  0
    3.8406    8.5890   -0.8796 H   0  0  0  0  0
    5.9899    7.4765   -0.7041 H   0  0  0  0  0
    0.3131    6.6053    1.1850 H   0  0  0  0  0
   -1.8771    7.5537    0.6802 H   0  0  0  0  0
   -0.2284    9.5800   -2.7305 H   0  0  0  0  0
    1.9491    8.5971   -2.2755 H   0  0  0  0  0
   -2.9396    9.9957    0.7159 H   0  0  0  0  0
   -4.4574    9.8877   -0.2668 H   0  0  0  0  0
   -3.3791   11.2606   -2.0722 H   0  0  0  0  0
   -1.8617   11.3654   -1.0794 H   0  0  0  0  0
   -4.9599    7.8161   -3.0072 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  6  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
 10 14  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 18 19  2  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 51  1  0  0  0
 21 52  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 24 25  2  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 55  1  0  0  0
 27 56  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2182045

>  <PubChem CID>
71457479

>  <Formula>
C25H28N4O4

>  <Molecular Weight>
448.523000

>  <IUPAC Name>
1-[4-[4-[1-methyl-5-[[(2R)-3-methylbutan-2-yl]oxycarbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)C(C)OC(=O)NC1=C(N=NN1C)C2=CC=C(C=C2)C3=CC=C(C=C3)C4(CC4)C(=O)O

>  <Isomeric SMILES>
C[C@H](C(C)C)OC(=O)NC1=C(N=NN1C)C2=CC=C(C=C2)C3=CC=C(C=C3)C4(CC4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H28N4O4/c1-15(2)16(3)33-24(32)26-22-21(27-28-29(22)4)19-7-5-17(6-8-19)18-9-11-20(12-10-18)25(13-14-25)23(30)31/h5-12,15-16H,13-14H2,1-4H3,(H,26,32)(H,30,31)/t16-/m1/s1

>  <InChI Key>
GTLJBSMYSBXGGC-MRXNPFEDSA-N

