
 CHEMBL2182061

 59 62  0  0  0  0  0  0  0  0999 V2000
    5.6859    0.8505   -3.4805 C   0  0  0  0  0
    5.5004    0.2278   -2.0962 C   0  0  0  0  0
    6.3124   -1.0219   -1.8114 C   0  0  0  0  0
    6.1745   -1.6450   -0.5562 C   0  0  0  0  0
    6.9218   -2.7770   -0.2271 C   0  0  0  0  0
    7.8051   -3.3202   -1.1541 C   0  0  0  0  0
    7.9393   -2.7327   -2.4088 C   0  0  0  0  0
    7.2017   -1.5913   -2.7352 C   0  0  0  0  0
    5.9304    1.2255   -1.1498 O   0  0  0  0  0
    5.0065    1.7035   -0.2982 C   0  0  0  0  0
    3.8397    1.3696   -0.1953 O   0  0  0  0  0
    5.4477    2.7851    0.5095 N   0  0  0  0  0
    6.7344    3.2995    0.4619 C   0  0  0  0  0
    7.0566    4.6465    0.4348 C   0  0  0  0  0
    8.4727    4.6541    0.3722 C   0  0  0  0  0
    9.0039    3.4329    0.4005 N   0  0  0  0  0
    7.9349    2.6201    0.4901 N   0  0  0  0  0
    8.1686    1.2232    0.7790 C   0  0  0  0  0
    6.1457    5.7835    0.4063 C   0  0  0  0  0
    6.5264    6.9801    1.0234 C   0  0  0  0  0
    5.6886    8.1025    0.9954 C   0  0  0  0  0
    4.4414    8.0737    0.3516 C   0  0  0  0  0
    4.0746    6.8718   -0.2754 C   0  0  0  0  0
    4.9152    5.7474   -0.2588 C   0  0  0  0  0
    3.5592    9.2622    0.3365 C   0  0  0  0  0
    4.0809   10.5580    0.1761 C   0  0  0  0  0
    3.2557   11.6886    0.1975 C   0  0  0  0  0
    1.8754   11.5569    0.3755 C   0  0  0  0  0
    1.3362   10.2735    0.5079 C   0  0  0  0  0
    2.1676    9.1463    0.4946 C   0  0  0  0  0
    0.9840   12.7758    0.4031 C   0  0  0  0  0
    0.5046   13.2179   -0.9572 C   0  0  0  0  0
    0.7297   12.7094   -2.0412 O   0  0  0  0  0
   -0.2697   14.3226   -0.8788 O   0  0  0  0  0
    5.0800    1.7592   -3.5715 H   0  0  0  0  0
    5.3944    0.1619   -4.2797 H   0  0  0  0  0
    6.7255    1.1599   -3.6432 H   0  0  0  0  0
    4.4388   -0.0257   -1.9833 H   0  0  0  0  0
    5.4778   -1.2537    0.1820 H   0  0  0  0  0
    6.8093   -3.2409    0.7498 H   0  0  0  0  0
    8.3827   -4.2067   -0.9038 H   0  0  0  0  0
    8.6204   -3.1654   -3.1385 H   0  0  0  0  0
    7.3424   -1.1671   -3.7266 H   0  0  0  0  0
    4.7202    3.3135    0.9743 H   0  0  0  0  0
    9.1396    5.5055    0.3001 H   0  0  0  0  0
    7.3185    0.8201    1.3343 H   0  0  0  0  0
    9.0691    1.1326    1.3934 H   0  0  0  0  0
    8.3112    0.6962   -0.1656 H   0  0  0  0  0
    7.4804    7.0677    1.5399 H   0  0  0  0  0
    6.0254    9.0074    1.4987 H   0  0  0  0  0
    3.1309    6.8061   -0.8153 H   0  0  0  0  0
    4.5910    4.8697   -0.8103 H   0  0  0  0  0
    5.1476   10.7071    0.0207 H   0  0  0  0  0
    3.7045   12.6718    0.0707 H   0  0  0  0  0
    0.2636   10.1367    0.6290 H   0  0  0  0  0
    1.7069    8.1699    0.6266 H   0  0  0  0  0
    1.5277   13.6080    0.8658 H   0  0  0  0  0
    0.1064   12.5695    1.0272 H   0  0  0  0  0
   -0.5137   14.5063   -1.8110 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8 43  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 44  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 45  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 21 22  2  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 51  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  2  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 55  1  0  0  0
 30 56  1  0  0  0
 31 32  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2182061

>  <PubChem CID>
70819507

>  <Formula>
C27H25N3O4

>  <Molecular Weight>
455.514000

>  <IUPAC Name>
2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid

>  <XlogP>
4.8

>  <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)CC(=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)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C27H25N3O4/c1-18(20-6-4-3-5-7-20)34-27(33)29-26-24(17-28-30(26)2)23-14-12-22(13-15-23)21-10-8-19(9-11-21)16-25(31)32/h3-15,17-18H,16H2,1-2H3,(H,29,33)(H,31,32)/t18-/m1/s1

>  <InChI Key>
FXNTUWDUBMRIKX-GOSISDBHSA-N

