
 CHEMBL3398471

 51 54  0  0  0  0  0  0  0  0999 V2000
    1.2596   -0.0071    1.1659 C   0  0  0  0  0
    1.9433    0.3130   -0.1554 C   0  0  0  0  0
    2.7699    1.5212   -0.1038 N   0  0  0  0  0
    2.4282    2.5906   -1.0574 C   0  0  0  0  0
    1.1808    3.3815   -0.6403 C   0  0  0  0  0
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   -0.7465    3.7644   -3.6276 O   0  0  0  0  0
   -0.5604    5.0562   -3.2167 C   0  0  0  0  0
    0.1151    5.1444   -2.0825 N   0  0  0  0  0
   -1.1427    6.0874   -4.0635 C   0  0  0  0  0
   -1.3329    5.7526   -5.3696 N   0  0  0  0  0
   -1.8559    6.7024   -6.1811 C   0  0  0  0  0
   -2.2087    7.9661   -5.7475 C   0  0  0  0  0
   -2.0177    8.2953   -4.4143 C   0  0  0  0  0
   -1.4668    7.3440   -3.5547 C   0  0  0  0  0
   -2.7258    8.8604   -6.5979 F   0  0  0  0  0
    3.9786    1.4393    0.5933 C   0  0  0  0  0
    4.3256    0.4692    1.2634 O   0  0  0  0  0
    4.8702    2.6168    0.6157 C   0  0  0  0  0
    6.1835    2.5936    0.1267 C   0  0  0  0  0
    7.0131    3.7061    0.3553 C   0  0  0  0  0
    6.5245    4.8343    1.0219 C   0  0  0  0  0
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    4.6998    6.0610    2.2452 C   0  0  0  0  0
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    8.0471    1.3666   -0.8367 N   0  0  0  0  0
    8.1072    0.2303   -1.5337 C   0  0  0  0  0
    6.8187   -0.2378   -1.7880 C   0  0  0  0  0
    5.9208    0.5885   -1.2498 N   0  0  0  0  0
    0.6238   -0.8910    1.0530 H   0  0  0  0  0
    0.6324    0.8257    1.4980 H   0  0  0  0  0
    1.9827   -0.2164    1.9586 H   0  0  0  0  0
    1.1744    0.4364   -0.9273 H   0  0  0  0  0
    2.5789   -0.5260   -0.4613 H   0  0  0  0  0
    2.3078    2.1051   -2.0338 H   0  0  0  0  0
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    0.5281    2.7835    0.0081 H   0  0  0  0  0
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    8.0419    3.7195   -0.0036 H   0  0  0  0  0
    7.1845    5.6869    1.1723 H   0  0  0  0  0
    3.4004    3.7197    1.7514 H   0  0  0  0  0
    3.6111    6.1419    2.1577 H   0  0  0  0  0
    5.1264    6.9849    1.8398 H   0  0  0  0  0
    4.9642    5.9794    3.3036 H   0  0  0  0  0
    9.0641   -0.1798   -1.8231 H   0  0  0  0  0
    6.4930   -1.1119   -2.3345 H   0  0  0  0  0
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  1 33  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3398471

>  <PubChem CID>
71007308

>  <Formula>
C21H20FN7O2

>  <Molecular Weight>
421.436000

>  <IUPAC Name>
N-ethyl-N-[2-[5-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-5-methyl-2-(triazol-2-yl)benzamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCN(CCC1=NOC(=N1)C2=NC=C(C=C2)F)C(=O)C3=C(C=CC(=C3)C)N4N=CC=N4

>  <Isomeric SMILES>
CCN(CCC1=NOC(=N1)C2=NC=C(C=C2)F)C(=O)C3=C(C=CC(=C3)C)N4N=CC=N4

>  <InChI Std. ID>
InChI=1S/C21H20FN7O2/c1-3-28(11-8-19-26-20(31-27-19)17-6-5-15(22)13-23-17)21(30)16-12-14(2)4-7-18(16)29-24-9-10-25-29/h4-7,9-10,12-13H,3,8,11H2,1-2H3

>  <InChI Key>
AJUIDXGPKBVVMP-UHFFFAOYSA-N

