
 CHEMBL2182033

 61 64  0  0  0  0  0  0  0  0999 V2000
    1.6464   -1.0573   -0.0616 C   0  0  0  0  0
    3.0664   -0.6770    0.1007 C   0  0  0  0  0
    3.8027    0.4301   -0.3024 C   0  0  0  0  0
    5.1227    0.0834    0.0122 N   0  0  0  0  0
    5.1415   -1.1568    0.5562 N   0  0  0  0  0
    3.9058   -1.6054    0.6473 N   0  0  0  0  0
    6.3401    0.8001   -0.1560 C   0  0  0  0  0
    6.3854    2.1804   -0.3764 C   0  0  0  0  0
    7.6226    2.8222   -0.5713 C   0  0  0  0  0
    8.8350    2.1113   -0.5439 C   0  0  0  0  0
    8.7685    0.7357   -0.2771 C   0  0  0  0  0
    7.5461    0.0882   -0.0808 C   0  0  0  0  0
   10.1415    2.7618   -0.7736 C   0  0  0  0  0
   10.4896    3.9694   -0.1556 C   0  0  0  0  0
   11.7560    4.5431   -0.3485 C   0  0  0  0  0
   12.7357    3.9350   -1.1534 C   0  0  0  0  0
   12.3778    2.7293   -1.7730 C   0  0  0  0  0
   11.1075    2.1635   -1.5993 C   0  0  0  0  0
   14.1267    4.5621   -1.3198 C   0  0  0  0  0
   14.7963    4.4912   -2.6960 C   0  0  0  0  0
   14.2190    5.7886   -2.2295 C   0  0  0  0  0
   14.9896    4.5895   -0.0879 C   0  0  0  0  0
   14.6429    5.0593    0.9847 O   0  0  0  0  0
   16.2304    4.0878   -0.2624 O   0  0  0  0  0
    3.3720    1.5499   -1.0101 N   0  0  0  0  0
    2.1034    2.1795   -0.9052 C   0  0  0  0  0
    1.8851    3.1007   -1.6665 O   0  0  0  0  0
    1.3179    1.7398    0.0991 O   0  0  0  0  0
    0.0750    2.4406    0.3284 C   0  0  0  0  0
   -1.0496    1.5524   -0.1977 C   0  0  0  0  0
   -0.0228    2.7062    1.8477 C   0  0  0  0  0
    1.1662    3.5522    2.3225 C   0  0  0  0  0
   -1.3300    3.3938    2.2423 C   0  0  0  0  0
    1.5473   -2.1462   -0.1267 H   0  0  0  0  0
    1.2210   -0.6418   -0.9793 H   0  0  0  0  0
    1.0586   -0.7257    0.7988 H   0  0  0  0  0
    5.5019    2.8088   -0.3512 H   0  0  0  0  0
    7.6334    3.8976   -0.7479 H   0  0  0  0  0
    9.6822    0.1460   -0.2091 H   0  0  0  0  0
    7.5663   -0.9845    0.1119 H   0  0  0  0  0
    9.7937    4.4693    0.5147 H   0  0  0  0  0
   11.9943    5.4726    0.1685 H   0  0  0  0  0
   13.0960    2.2093   -2.4038 H   0  0  0  0  0
   10.8849    1.2337   -2.1196 H   0  0  0  0  0
   14.2939    3.9870   -3.5135 H   0  0  0  0  0
   15.8765    4.4007   -2.7449 H   0  0  0  0  0
   14.9113    6.5784   -1.9590 H   0  0  0  0  0
   13.3185    6.1439   -2.7173 H   0  0  0  0  0
   16.6577    4.2277    0.6078 H   0  0  0  0  0
    4.0122    2.0100   -1.6452 H   0  0  0  0  0
    0.0534    3.3973   -0.2078 H   0  0  0  0  0
   -1.1025    0.6127    0.3630 H   0  0  0  0  0
   -0.8698    1.2840   -1.2444 H   0  0  0  0  0
   -2.0220    2.0485   -0.1374 H   0  0  0  0  0
    0.0376    1.7459    2.3773 H   0  0  0  0  0
    1.1993    4.5139    1.7993 H   0  0  0  0  0
    2.1166    3.0374    2.1468 H   0  0  0  0  0
    1.0983    3.7517    3.3970 H   0  0  0  0  0
   -1.4711    4.3264    1.6863 H   0  0  0  0  0
   -1.3351    3.6335    3.3112 H   0  0  0  0  0
   -2.1928    2.7477    2.0544 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  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 25  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 37  1  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 16  2  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 43  1  0  0  0
 18 44  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 45  1  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 29 51  1  0  0  0
 30 52  1  0  0  0
 30 53  1  0  0  0
 30 54  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 31 55  1  0  0  0
 32 56  1  0  0  0
 32 57  1  0  0  0
 32 58  1  0  0  0
 33 59  1  0  0  0
 33 60  1  0  0  0
 33 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2182033

>  <PubChem CID>
71462861

>  <Formula>
C25H28N4O4

>  <Molecular Weight>
448.523000

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

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C25H28N4O4/c1-15(2)17(4)33-24(32)26-22-16(3)27-28-29(22)21-11-7-19(8-12-21)18-5-9-20(10-6-18)25(13-14-25)23(30)31/h5-12,15,17H,13-14H2,1-4H3,(H,26,32)(H,30,31)/t17-/m1/s1

>  <InChI Key>
KXBWERIALIAZGM-QGZVFWFLSA-N

