
 CHEMBL3819064

 57 59  0  0  0  0  0  0  0  0999 V2000
    0.9045    0.9150   -1.6124 C   0  0  0  0  0
    1.7895    0.8745   -0.4929 O   0  0  0  0  0
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    5.9643    3.7423    2.3582 C   0  0  0  0  0
    4.2924    0.4039    0.8459 C   0  0  0  0  0
    4.8972    0.1236    2.0660 C   0  0  0  0  0
    4.9849   -1.2753    2.1831 C   0  0  0  0  0
    4.4216   -1.8726    1.1241 N   0  0  0  0  0
    4.1095   -0.8575    0.2614 N   0  0  0  0  0
    3.7086   -1.2391   -1.0529 C   0  0  0  0  0
    3.0017   -2.4483   -1.2115 C   0  0  0  0  0
    2.5199   -2.8223   -2.4656 C   0  0  0  0  0
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    2.2977   -2.3569   -4.7630 F   0  0  0  0  0
    5.5605   -2.0469    3.2948 C   0  0  0  0  0
    6.1087   -1.5242    4.2631 O   0  0  0  0  0
    5.4416   -3.4102    3.1425 N   0  0  0  0  0
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    4.5957   -6.4759    7.1020 O   0  0  0  0  0
    6.7632   -5.8552    7.0000 N   0  0  0  0  0
    7.4914   -4.6010    3.6842 C   0  0  0  0  0
    7.9416   -4.6946    2.5534 O   0  0  0  0  0
    8.3058   -4.7725    4.7522 O   0  0  0  0  0
    0.5435   -0.1019   -1.7949 H   0  0  0  0  0
    1.4095    1.2551   -2.5246 H   0  0  0  0  0
    0.0362    1.5436   -1.3938 H   0  0  0  0  0
    4.9070    5.0321    0.2889 H   0  0  0  0  0
    2.8047    5.3077   -0.9463 H   0  0  0  0  0
    1.3342    3.3984   -1.3209 H   0  0  0  0  0
    5.0113    3.9659    2.8533 H   0  0  0  0  0
    6.4172    4.6585    1.9654 H   0  0  0  0  0
    6.6418    3.3320    3.1135 H   0  0  0  0  0
    5.2140    0.8386    2.8124 H   0  0  0  0  0
    2.7753   -3.0772   -0.3516 H   0  0  0  0  0
    1.9374   -3.7301   -2.5856 H   0  0  0  0  0
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    4.5766    0.4626   -2.0889 H   0  0  0  0  0
    5.1640   -3.7080    2.2092 H   0  0  0  0  0
    6.0122   -3.8996    5.0728 H   0  0  0  0  0
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    6.7048   -5.5151    7.9515 H   0  0  0  0  0
    9.1968   -4.8414    4.3422 H   0  0  0  0  0
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  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  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
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  7 39  1  0  0  0
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  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3819064

>  <PubChem CID>
118568545

>  <Formula>
C23H23FN4O6

>  <Molecular Weight>
470.457000

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

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C23H23FN4O6/c1-33-18-4-3-5-19(34-2)21(18)17-12-16(27-28(17)14-8-6-13(24)7-9-14)22(30)26-15(23(31)32)10-11-20(25)29/h3-9,12,15H,10-11H2,1-2H3,(H2,25,29)(H,26,30)(H,31,32)/t15-/m0/s1

>  <InChI Key>
CIOTYVNIEFAUMC-HNNXBMFYSA-N

