
 CHEMBL3818936

 48 50  0  0  0  0  0  0  0  0999 V2000
    5.4152   -4.7898    1.7005 C   0  0  0  0  0
    5.9050   -3.3926    1.7826 C   0  0  0  0  0
    6.2447   -2.5894    0.7146 C   0  0  0  0  0
    6.6920   -1.3736    1.2590 C   0  0  0  0  0
    6.6292   -1.3978    2.5997 N   0  0  0  0  0
    6.1297   -2.6324    2.9303 N   0  0  0  0  0
    5.9279   -2.9385    4.3212 C   0  0  0  0  0
    5.3752   -4.1466    4.7706 C   0  0  0  0  0
    5.2068   -4.3919    6.1398 C   0  0  0  0  0
    5.5838   -3.4324    7.0672 C   0  0  0  0  0
    6.1263   -2.2260    6.6531 C   0  0  0  0  0
    6.2976   -1.9785    5.2865 C   0  0  0  0  0
    5.4192   -3.6750    8.3738 F   0  0  0  0  0
    7.1744   -0.2163    0.4888 C   0  0  0  0  0
    7.2372   -0.2269   -0.7357 O   0  0  0  0  0
    7.5404    0.8687    1.2509 N   0  0  0  0  0
    8.1547    2.0657    0.6729 C   0  0  0  0  0
    7.3031    3.3249    0.9701 C   0  0  0  0  0
    7.9201    4.6287    0.4224 C   0  0  0  0  0
    7.8768    4.7152   -1.1027 C   0  0  0  0  0
    6.4572    4.5414   -1.6338 C   0  0  0  0  0
    5.7985    3.2723   -1.1021 C   0  0  0  0  0
    5.8642    3.1982    0.4236 C   0  0  0  0  0
    9.5540    2.1713    1.2824 C   0  0  0  0  0
    9.8737    1.8722    2.4236 O   0  0  0  0  0
   10.4692    2.6790    0.4309 O   0  0  0  0  0
    5.4151   -5.1354    0.6601 H   0  0  0  0  0
    4.3839   -4.8689    2.0564 H   0  0  0  0  0
    6.0658   -5.4723    2.2551 H   0  0  0  0  0
    6.1930   -2.8467   -0.3355 H   0  0  0  0  0
    5.0481   -4.9336    4.1079 H   0  0  0  0  0
    4.7801   -5.3294    6.4846 H   0  0  0  0  0
    6.4145   -1.4842    7.3910 H   0  0  0  0  0
    6.7286   -1.0228    4.9922 H   0  0  0  0  0
    7.5654    0.7224    2.2578 H   0  0  0  0  0
    8.2748    1.9121   -0.4044 H   0  0  0  0  0
    7.2338    3.4296    2.0620 H   0  0  0  0  0
    8.9489    4.7585    0.7728 H   0  0  0  0  0
    7.3583    5.4784    0.8332 H   0  0  0  0  0
    8.2677    5.6876   -1.4244 H   0  0  0  0  0
    8.5313    3.9540   -1.5424 H   0  0  0  0  0
    5.8539    5.4101   -1.3421 H   0  0  0  0  0
    6.4718    4.5200   -2.7295 H   0  0  0  0  0
    4.7510    3.2443   -1.4238 H   0  0  0  0  0
    6.2839    2.3947   -1.5434 H   0  0  0  0  0
    5.2594    4.0152    0.8389 H   0  0  0  0  0
    5.3923    2.2713    0.7670 H   0  0  0  0  0
   11.3015    2.6927    0.9483 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4 14  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 10  2  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 33  1  0  0  0
 12 34  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 24  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3818936

>  <PubChem CID>
118568784

>  <Formula>
C19H22FN3O3

>  <Molecular Weight>
359.401000

>  <IUPAC Name>
(2S)-2-cyclohexyl-2-[[1-(4-fluorophenyl)-5-methylpyrazole-3-carbonyl]amino]acetic acid

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=NN1C2=CC=C(C=C2)F)C(=O)NC(C3CCCCC3)C(=O)O

>  <Isomeric SMILES>
CC1=CC(=NN1C2=CC=C(C=C2)F)C(=O)N[C@@H](C3CCCCC3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C19H22FN3O3/c1-12-11-16(22-23(12)15-9-7-14(20)8-10-15)18(24)21-17(19(25)26)13-5-3-2-4-6-13/h7-11,13,17H,2-6H2,1H3,(H,21,24)(H,25,26)/t17-/m0/s1

>  <InChI Key>
BYKDAVQSIBGKGQ-KRWDZBQOSA-N

