
 CHEMBL1716544

 48 50  0  0  0  0  0  0  0  0999 V2000
    5.0726   -1.7079   -0.7138 C   0  0  0  0  0
    4.1362   -1.2029    0.2815 N   0  0  0  0  0
    2.7600   -0.9534   -0.1668 C   0  0  0  0  0
    1.8538   -2.0869    0.1963 C   0  0  0  0  0
    2.1768   -3.4319    0.1769 C   0  0  0  0  0
    1.0484   -4.1472    0.4816 N   0  0  0  0  0
    0.0098   -3.3234    0.7361 N   0  0  0  0  0
    0.4705   -2.0724    0.5740 C   0  0  0  0  0
   -0.4602   -0.9482    0.7645 C   0  0  0  0  0
   -1.8087   -1.0971    0.3884 C   0  0  0  0  0
   -2.7295   -0.0626    0.5788 C   0  0  0  0  0
   -2.3063    1.1311    1.1451 C   0  0  0  0  0
   -0.9855    1.3016    1.5374 C   0  0  0  0  0
   -0.0683    0.2595    1.3594 C   0  0  0  0  0
   -3.1840    2.1255    1.3289 F   0  0  0  0  0
    0.8959   -5.5626    0.5123 C   0  0  0  0  0
    1.9759   -6.4157    0.2391 C   0  0  0  0  0
    1.7964   -7.8021    0.2544 C   0  0  0  0  0
    0.5455   -8.3441    0.5409 C   0  0  0  0  0
   -0.5309   -7.5032    0.8171 C   0  0  0  0  0
   -0.3593   -6.1168    0.8047 C   0  0  0  0  0
    4.5739   -1.0627    1.5961 C   0  0  0  0  0
    5.7067   -1.3884    1.9511 O   0  0  0  0  0
    3.5928   -0.4604    2.5827 C   0  0  0  0  0
    4.1653   -0.3606    3.9887 C   0  0  0  0  0
    3.1717    0.3398    4.8630 C   0  0  0  0  0
    2.9604    1.5416    4.8880 O   0  0  0  0  0
    2.4252   -0.5071    5.5928 O   0  0  0  0  0
    6.0956   -1.7537   -0.3315 H   0  0  0  0  0
    5.0593   -1.0438   -1.5830 H   0  0  0  0  0
    4.7718   -2.7117   -1.0224 H   0  0  0  0  0
    2.7601   -0.8229   -1.2555 H   0  0  0  0  0
    2.4303   -0.0064    0.2581 H   0  0  0  0  0
    3.1102   -3.9196   -0.0519 H   0  0  0  0  0
   -2.1532   -2.0349   -0.0454 H   0  0  0  0  0
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   -0.6792    2.2375    1.9953 H   0  0  0  0  0
    0.9388    0.4077    1.7287 H   0  0  0  0  0
    2.9687   -6.0416    0.0112 H   0  0  0  0  0
    2.6359   -8.4595    0.0411 H   0  0  0  0  0
    0.4097   -9.4225    0.5502 H   0  0  0  0  0
   -1.5071   -7.9257    1.0412 H   0  0  0  0  0
   -1.2157   -5.4807    1.0211 H   0  0  0  0  0
    2.6877   -1.0717    2.6160 H   0  0  0  0  0
    3.3295    0.5438    2.2309 H   0  0  0  0  0
    5.1010    0.2065    4.0113 H   0  0  0  0  0
    4.3890   -1.3527    4.3993 H   0  0  0  0  0
    1.7992    0.0704    6.0787 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2 22  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 14 38  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 43  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 24 45  1  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
 25 47  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1716544

>  <PubChem CID>
2121575

>  <Formula>
C21H20FN3O3

>  <Molecular Weight>
381.407000

>  <IUPAC Name>
4-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]-4-oxobutanoic acid

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(CC1=CN(N=C1C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)CCC(=O)O

>  <Isomeric SMILES>
CN(CC1=CN(N=C1C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C21H20FN3O3/c1-24(19(26)11-12-20(27)28)13-16-14-25(18-5-3-2-4-6-18)23-21(16)15-7-9-17(22)10-8-15/h2-10,14H,11-13H2,1H3,(H,27,28)

>  <InChI Key>
BBMMUTCDVDPEJZ-UHFFFAOYSA-N

