
 CHEMBL3818506

 66 69  0  0  0  0  0  0  0  0999 V2000
    0.3592    1.1697    0.1686 C   0  0  0  0  0
    1.6802    1.0778    0.6944 O   0  0  0  0  0
    2.5683    2.0404    0.2775 C   0  0  0  0  0
    3.9418    1.6963    0.2663 C   0  0  0  0  0
    4.8887    2.6823   -0.0997 C   0  0  0  0  0
    4.4629    3.9615   -0.4752 C   0  0  0  0  0
    3.1078    4.2832   -0.4655 C   0  0  0  0  0
    2.1651    3.3314   -0.0838 C   0  0  0  0  0
    6.2107    2.3053   -0.1439 O   0  0  0  0  0
    7.1580    3.3268    0.1508 C   0  0  0  0  0
    4.3953    0.3439    0.6513 C   0  0  0  0  0
    5.3289    0.0014    1.6184 C   0  0  0  0  0
    5.3797   -1.4087    1.6531 C   0  0  0  0  0
    4.4321   -1.9190    0.8611 N   0  0  0  0  0
    3.9268   -0.8711    0.1590 N   0  0  0  0  0
    3.0951   -1.1754   -0.9611 C   0  0  0  0  0
    2.4066   -2.4048   -0.9741 C   0  0  0  0  0
    1.5923   -2.7484   -2.0525 C   0  0  0  0  0
    1.4804   -1.8745   -3.1246 C   0  0  0  0  0
    2.1702   -0.6663   -3.1397 C   0  0  0  0  0
    2.9827   -0.3128   -2.0582 C   0  0  0  0  0
    0.7017   -2.2032   -4.1633 F   0  0  0  0  0
    6.2379   -2.2377    2.5062 C   0  0  0  0  0
    6.5667   -1.8717    3.6349 O   0  0  0  0  0
    6.7345   -3.4494    2.0567 N   0  0  0  0  0
    7.0003   -3.9450    0.6840 C   0  0  0  0  0
    5.7190   -4.2926   -0.0867 C   0  0  0  0  0
    5.8250   -5.5743   -0.8627 C   0  0  0  0  0
    5.8920   -5.6875   -2.0746 O   0  0  0  0  0
    5.8099   -6.6687   -0.0784 O   0  0  0  0  0
    7.9871   -2.9918   -0.0716 C   0  0  0  0  0
    9.3147   -2.7878    0.6988 C   0  0  0  0  0
   10.2185   -4.0214    0.6734 C   0  0  0  0  0
   10.4976   -4.4901   -0.7513 C   0  0  0  0  0
    9.2139   -4.6799   -1.5527 C   0  0  0  0  0
    8.3340   -3.4319   -1.5072 C   0  0  0  0  0
   -0.1387    0.2115    0.3452 H   0  0  0  0  0
    0.3629    1.3476   -0.9127 H   0  0  0  0  0
   -0.2116    1.9439    0.6906 H   0  0  0  0  0
    5.1666    4.7223   -0.7972 H   0  0  0  0  0
    2.7851    5.2808   -0.7541 H   0  0  0  0  0
    1.1209    3.6269   -0.0628 H   0  0  0  0  0
    6.8957    3.8664    1.0676 H   0  0  0  0  0
    7.2686    4.0142   -0.6933 H   0  0  0  0  0
    8.1275    2.8453    0.3116 H   0  0  0  0  0
    5.9113    0.6855    2.2206 H   0  0  0  0  0
    2.4805   -3.0932   -0.1331 H   0  0  0  0  0
    1.0506   -3.6886   -2.0596 H   0  0  0  0  0
    2.0818   -0.0126   -4.0014 H   0  0  0  0  0
    3.5444    0.6138   -2.1196 H   0  0  0  0  0
    7.3004   -3.8719    2.7815 H   0  0  0  0  0
    7.5303   -4.8875    0.8661 H   0  0  0  0  0
    5.4555   -3.5065   -0.8015 H   0  0  0  0  0
    4.8657   -4.4247    0.5890 H   0  0  0  0  0
    5.8190   -7.4146   -0.7144 H   0  0  0  0  0
    7.5057   -2.0085   -0.1482 H   0  0  0  0  0
    9.1311   -2.4908    1.7365 H   0  0  0  0  0
    9.8586   -1.9508    0.2406 H   0  0  0  0  0
   11.1675   -3.7891    1.1705 H   0  0  0  0  0
    9.7601   -4.8359    1.2456 H   0  0  0  0  0
   11.1332   -3.7520   -1.2563 H   0  0  0  0  0
   11.0614   -5.4297   -0.7284 H   0  0  0  0  0
    9.4666   -4.9101   -2.5942 H   0  0  0  0  0
    8.6678   -5.5456   -1.1639 H   0  0  0  0  0
    8.8757   -2.6121   -1.9991 H   0  0  0  0  0
    7.4318   -3.5809   -2.1062 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  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 13 14  2  0  0  0
 13 23  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 18 19  2  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 49  1  0  0  0
 21 50  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 26 31  1  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 55  1  0  0  0
 31 36  1  0  0  0
 31 32  1  0  0  0
 31 56  1  0  0  0
 32 33  1  0  0  0
 32 57  1  0  0  0
 32 58  1  0  0  0
 33 34  1  0  0  0
 33 59  1  0  0  0
 33 60  1  0  0  0
 34 35  1  0  0  0
 34 61  1  0  0  0
 34 62  1  0  0  0
 35 36  1  0  0  0
 35 63  1  0  0  0
 35 64  1  0  0  0
 36 65  1  0  0  0
 36 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3818506

>  <PubChem CID>
127051011

>  <Formula>
C27H30FN3O5

>  <Molecular Weight>
495.551000

>  <IUPAC Name>
(3R)-3-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]propanoic acid

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=C(C(=CC=C1)OC)C2=CC(=NN2C3=CC=C(C=C3)F)C(=O)NC(CC(=O)O)C4CCCCC4

>  <Isomeric SMILES>
COC1=C(C(=CC=C1)OC)C2=CC(=NN2C3=CC=C(C=C3)F)C(=O)N[C@H](CC(=O)O)C4CCCCC4

>  <InChI Std. ID>
InChI=1S/C27H30FN3O5/c1-35-23-9-6-10-24(36-2)26(23)22-15-21(30-31(22)19-13-11-18(28)12-14-19)27(34)29-20(16-25(32)33)17-7-4-3-5-8-17/h6,9-15,17,20H,3-5,7-8,16H2,1-2H3,(H,29,34)(H,32,33)/t20-/m1/s1

>  <InChI Key>
VHQDBWUQVXLXFT-HXUWFJFHSA-N

