
 CHEMBL3746344

 44 47  0  0  0  0  0  0  0  0999 V2000
    2.0196    1.2099    0.2223 C   0  0  0  0  0
    2.1514   -0.0780    1.0358 C   0  0  0  0  0
    2.0199   -1.2893    0.2167 N   0  0  0  0  0
    0.7137   -1.7821   -0.0480 C   0  0  0  0  0
    0.4802   -2.9583   -0.3199 O   0  0  0  0  0
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   -1.7129   -1.0662    0.3237 C   0  0  0  0  0
   -2.3506    0.1956    0.2592 C   0  0  0  0  0
   -1.4729    1.1656   -0.0411 N   0  0  0  0  0
   -0.3148    0.5088   -0.2279 N   0  0  0  0  0
    0.8423    1.2100   -0.7449 C   0  0  0  0  0
   -3.8018    0.5195    0.4641 C   0  0  0  0  0
   -4.6197   -0.6573    0.4350 O   0  0  0  0  0
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   -6.6595    0.7174    0.4535 C   0  0  0  0  0
   -8.0367    0.7680    0.6926 C   0  0  0  0  0
   -8.7166   -0.3680    1.1268 C   0  0  0  0  0
   -8.0229   -1.5614    1.3128 C   0  0  0  0  0
   -6.6497   -1.6135    1.0663 C   0  0  0  0  0
    3.1942   -2.0148   -0.2114 C   0  0  0  0  0
    3.1244   -2.9289   -1.2810 C   0  0  0  0  0
    4.2452   -3.6502   -1.7114 C   0  0  0  0  0
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    0.5507    2.2374   -0.9921 H   0  0  0  0  0
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    2.1978   -3.0975   -1.8244 H   0  0  0  0  0
    4.1642   -4.3568   -2.5314 H   0  0  0  0  0
    6.5392   -2.4208    0.4465 H   0  0  0  0  0
    4.6139   -1.1656    1.2245 H   0  0  0  0  0
  1  2  1  0  0  0
  1 11  1  0  0  0
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  1 28  1  0  0  0
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  3  4  1  0  0  0
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  4  6  1  0  0  0
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  6 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3746344

>  <PubChem CID>
127039660

>  <Formula>
C20H18FN3O2

>  <Molecular Weight>
351.381000

>  <IUPAC Name>
5-(4-fluorophenyl)-2-(phenoxymethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(C(=O)C2=CC(=NN2C1)COC3=CC=CC=C3)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
C1CN(C(=O)C2=CC(=NN2C1)COC3=CC=CC=C3)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C20H18FN3O2/c21-15-7-9-17(10-8-15)23-11-4-12-24-19(20(23)25)13-16(22-24)14-26-18-5-2-1-3-6-18/h1-3,5-10,13H,4,11-12,14H2

>  <InChI Key>
CAWROKQLIKIEEA-UHFFFAOYSA-N

