
 CHEMBL2182024

 59 62  0  0  0  0  0  0  0  0999 V2000
    5.6669   -0.3267    3.2985 C   0  0  0  0  0
    4.8019   -0.8191    2.1446 C   0  0  0  0  0
    5.1904   -0.1633    0.8148 C   0  0  0  0  0
    4.3334   -0.6897   -0.3298 C   0  0  0  0  0
    4.9552    1.2544    0.9176 O   0  0  0  0  0
    5.9561    2.0567    0.4965 C   0  0  0  0  0
    7.0245    1.7222    0.0280 O   0  0  0  0  0
    5.5854    3.4113    0.6498 N   0  0  0  0  0
    6.3966    4.5177    0.4285 C   0  0  0  0  0
    5.8910    5.7903    0.1931 C   0  0  0  0  0
    7.0287    6.5902   -0.0455 C   0  0  0  0  0
    8.1665    5.9119    0.0821 N   0  0  0  0  0
    7.7706    4.6568    0.3852 N   0  0  0  0  0
    8.8070    3.7033    0.7033 C   0  0  0  0  0
    4.4909    6.1316    0.0203 C   0  0  0  0  0
    3.5398    5.8853    1.0143 C   0  0  0  0  0
    2.1835    6.1517    0.7744 C   0  0  0  0  0
    1.7443    6.6845   -0.4513 C   0  0  0  0  0
    2.7232    6.9704   -1.4169 C   0  0  0  0  0
    4.0760    6.7019   -1.1863 C   0  0  0  0  0
    0.3116    6.9265   -0.7275 C   0  0  0  0  0
   -0.1189    8.0780   -1.4052 C   0  0  0  0  0
   -1.4736    8.2950   -1.6892 C   0  0  0  0  0
   -2.4599    7.3747   -1.3071 C   0  0  0  0  0
   -2.0302    6.2293   -0.6208 C   0  0  0  0  0
   -0.6750    6.0062   -0.3412 C   0  0  0  0  0
   -3.9374    7.6298   -1.5840 C   0  0  0  0  0
   -4.3714    7.8888   -3.0254 C   0  0  0  0  0
   -4.7033    6.5787   -2.3858 C   0  0  0  0  0
   -4.6805    8.3271   -0.4899 C   0  0  0  0  0
   -5.1956    7.7594    0.4606 O   0  0  0  0  0
   -4.7265    9.6676   -0.6348 O   0  0  0  0  0
    5.4004   -0.8515    4.2213 H   0  0  0  0  0
    5.5282    0.7453    3.4706 H   0  0  0  0  0
    6.7277   -0.5086    3.0988 H   0  0  0  0  0
    3.7546   -0.5974    2.3821 H   0  0  0  0  0
    4.9005   -1.9079    2.0637 H   0  0  0  0  0
    6.2430   -0.3905    0.6060 H   0  0  0  0  0
    3.2721   -0.4815   -0.1546 H   0  0  0  0  0
    4.4629   -1.7681   -0.4601 H   0  0  0  0  0
    4.6011   -0.1902   -1.2673 H   0  0  0  0  0
    4.6072    3.5639    0.8489 H   0  0  0  0  0
    7.0722    7.6378   -0.3189 H   0  0  0  0  0
    8.4777    3.0749    1.5329 H   0  0  0  0  0
    9.7087    4.2408    1.0112 H   0  0  0  0  0
    9.0270    3.1206   -0.1937 H   0  0  0  0  0
    3.8315    5.4975    1.9879 H   0  0  0  0  0
    1.4642    5.9502    1.5674 H   0  0  0  0  0
    2.4387    7.3877   -2.3815 H   0  0  0  0  0
    4.7921    6.9252   -1.9754 H   0  0  0  0  0
    0.5965    8.8376   -1.7139 H   0  0  0  0  0
   -1.7638    9.2062   -2.2100 H   0  0  0  0  0
   -2.7652    5.4963   -0.2913 H   0  0  0  0  0
   -0.4036    5.0891    0.1766 H   0  0  0  0  0
   -3.6208    7.8916   -3.8076 H   0  0  0  0  0
   -5.1808    8.5900   -3.1991 H   0  0  0  0  0
   -5.7379    6.3878   -2.1203 H   0  0  0  0  0
   -4.1766    5.6991   -2.7379 H   0  0  0  0  0
   -5.2209    9.9688    0.1550 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 49  1  0  0  0
 20 50  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 23 24  2  0  0  0
 23 52  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 53  1  0  0  0
 26 54  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 28 56  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2182024

>  <PubChem CID>
71462859

>  <Formula>
C25H27N3O4

>  <Molecular Weight>
433.508000

>  <IUPAC Name>
1-[4-[4-[5-[[(2R)-butan-2-yl]oxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C25H27N3O4/c1-4-16(2)32-24(31)27-22-21(15-26-28(22)3)19-7-5-17(6-8-19)18-9-11-20(12-10-18)25(13-14-25)23(29)30/h5-12,15-16H,4,13-14H2,1-3H3,(H,27,31)(H,29,30)/t16-/m1/s1

>  <InChI Key>
BQNLUASQEMLEMB-MRXNPFEDSA-N

