
 CHEMBL2182063

 63 67  0  0  0  0  0  0  0  0999 V2000
    1.7317    0.4422   -0.3438 C   0  0  0  0  0
    2.5341    1.5833   -0.9600 C   0  0  0  0  0
    1.7164    2.7424   -1.4938 C   0  0  0  0  0
    2.2238    3.4948   -2.5681 C   0  0  0  0  0
    1.5386    4.6137   -3.0453 C   0  0  0  0  0
    0.3398    5.0016   -2.4538 C   0  0  0  0  0
   -0.1715    4.2748   -1.3821 C   0  0  0  0  0
    0.5144    3.1574   -0.8999 C   0  0  0  0  0
    3.3511    2.1647    0.0657 O   0  0  0  0  0
    4.6817    2.1347   -0.1434 C   0  0  0  0  0
    5.3029    1.4672   -0.9463 O   0  0  0  0  0
    5.2931    3.1202    0.6625 N   0  0  0  0  0
    6.6399    3.4467    0.6375 C   0  0  0  0  0
    7.1380    4.7336    0.8068 C   0  0  0  0  0
    8.5342    4.5864    0.6194 C   0  0  0  0  0
    8.9022    3.3236    0.4135 N   0  0  0  0  0
    7.7423    2.6382    0.4486 N   0  0  0  0  0
    7.8151    1.1962    0.4306 C   0  0  0  0  0
    6.3707    5.9673    0.9332 C   0  0  0  0  0
    5.2507    6.0783    1.7598 C   0  0  0  0  0
    4.4953    7.2613    1.7891 C   0  0  0  0  0
    4.8674    8.4019    1.0550 C   0  0  0  0  0
    6.0339    8.2934    0.2805 C   0  0  0  0  0
    6.7627    7.0974    0.2067 C   0  0  0  0  0
    4.0762    9.6593    1.1059 C   0  0  0  0  0
    3.3249   10.0137    2.2387 C   0  0  0  0  0
    2.5606   11.1885    2.2801 C   0  0  0  0  0
    2.5310   12.0837    1.2031 C   0  0  0  0  0
    3.2857   11.7392    0.0740 C   0  0  0  0  0
    4.0334   10.5531    0.0224 C   0  0  0  0  0
    1.6876   13.3531    1.2346 C   0  0  0  0  0
    1.8136   14.2754    2.4467 C   0  0  0  0  0
    2.4123   14.6941    1.1422 C   0  0  0  0  0
    0.3365   13.2393    0.6050 C   0  0  0  0  0
   -0.6636   12.8511    1.1868 O   0  0  0  0  0
    0.3122   13.5984   -0.6951 O   0  0  0  0  0
    2.4052   -0.3711   -0.0507 H   0  0  0  0  0
    0.9945    0.0450   -1.0484 H   0  0  0  0  0
    1.2159    0.7509    0.5720 H   0  0  0  0  0
    3.1264    1.1635   -1.7831 H   0  0  0  0  0
    3.1626    3.2179   -3.0448 H   0  0  0  0  0
    1.9405    5.1845   -3.8790 H   0  0  0  0  0
   -0.1955    5.8717   -2.8263 H   0  0  0  0  0
   -1.1056    4.5821   -0.9171 H   0  0  0  0  0
    0.0941    2.6284   -0.0481 H   0  0  0  0  0
    4.6355    3.7517    1.0887 H   0  0  0  0  0
    9.2972    5.3559    0.6126 H   0  0  0  0  0
    7.0128    0.7862    1.0483 H   0  0  0  0  0
    8.7772    0.8819    0.8472 H   0  0  0  0  0
    7.7368    0.8580   -0.6044 H   0  0  0  0  0
    4.9439    5.2697    2.4162 H   0  0  0  0  0
    3.5979    7.2742    2.4052 H   0  0  0  0  0
    6.4073    9.1483   -0.2807 H   0  0  0  0  0
    7.6417    7.0750   -0.4353 H   0  0  0  0  0
    3.3204    9.3841    3.1253 H   0  0  0  0  0
    1.9768   11.4044    3.1733 H   0  0  0  0  0
    3.2834   12.3990   -0.7925 H   0  0  0  0  0
    4.5712   10.3399   -0.8987 H   0  0  0  0  0
    2.4921   14.0050    3.2479 H   0  0  0  0  0
    0.9216   14.7892    2.7894 H   0  0  0  0  0
    1.9326   15.5010    0.5989 H   0  0  0  0  0
    3.4934   14.6990    1.0622 H   0  0  0  0  0
   -0.6218   13.4607   -0.9535 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8 45  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 46  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 16  2  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 21 22  2  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 53  1  0  0  0
 24 54  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 27 28  2  0  0  0
 27 56  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 57  1  0  0  0
 30 58  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  1  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
 33 61  1  0  0  0
 33 62  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2182063

>  <PubChem CID>
66553162

>  <Formula>
C29H27N3O4

>  <Molecular Weight>
481.552000

>  <IUPAC Name>
1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C1=CC=CC=C1)OC(=O)NC2=C(C=NN2C)C3=CC=C(C=C3)C4=CC=C(C=C4)C5(CC5)C(=O)O

>  <Isomeric SMILES>
C[C@H](C1=CC=CC=C1)OC(=O)NC2=C(C=NN2C)C3=CC=C(C=C3)C4=CC=C(C=C4)C5(CC5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C29H27N3O4/c1-19(20-6-4-3-5-7-20)36-28(35)31-26-25(18-30-32(26)2)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(16-17-29)27(33)34/h3-15,18-19H,16-17H2,1-2H3,(H,31,35)(H,33,34)/t19-/m1/s1

>  <InChI Key>
FSRBEBAWESSVKK-LJQANCHMSA-N

