
 SCHEMBL17767093

 43 45  0  0  0  0  0  0  0  0999 V2000
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    3.0170   -0.6019    0.0466 C   0  0  0  0  0
    1.5062   -0.5201    0.1878 C   0  0  0  0  0
    0.8964   -0.3621    1.4415 C   0  0  0  0  0
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    0.6856   -0.6200   -0.9457 C   0  0  0  0  0
   -2.6493   -0.4134    0.6661 O   0  0  0  0  0
   -3.4709   -1.0628   -0.2978 C   0  0  0  0  0
    3.6384    0.6237    0.5238 N   0  0  0  0  0
    4.9466    0.9378    0.2253 C   0  0  0  0  0
    5.7126    0.1393   -0.3138 O   0  0  0  0  0
    5.4540    2.2737    0.7649 C   0  0  0  0  0
    4.4089    3.2710    0.9512 N   0  0  0  0  0
    3.9466    3.9729   -0.1481 C   0  0  0  0  0
    4.2895    3.7260   -1.2972 O   0  0  0  0  0
    3.0111    5.0495    0.1501 C   0  0  0  0  0
    2.7228    5.2575    1.4896 C   0  0  0  0  0
    1.8647    6.3105    1.8367 C   0  0  0  0  0
    1.2980    7.1281    0.8551 C   0  0  0  0  0
    1.5855    6.8936   -0.4872 C   0  0  0  0  0
    2.4439    5.8547   -0.8356 C   0  0  0  0  0
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    1.1266   -0.7283   -1.9353 H   0  0  0  0  0
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   -3.5004   -0.5010   -1.2364 H   0  0  0  0  0
    3.0421    1.3592    0.8822 H   0  0  0  0  0
    6.1920    2.6681    0.0578 H   0  0  0  0  0
    5.9515    2.0850    1.7230 H   0  0  0  0  0
    1.6370    6.4955    2.8848 H   0  0  0  0  0
    0.6349    7.9427    1.1368 H   0  0  0  0  0
    1.1519    7.5128   -1.2667 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL17767093

>  <PubChem CID>
121349688

>  <Formula>
C18H17FN4O3

>  <Molecular Weight>
356.357000

>  <IUPAC Name>
2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)OC)NC(=O)CN2C(=O)C3=C(C=CC=C3F)N=N2

>  <Isomeric SMILES>
C[C@@H](C1=CC=C(C=C1)OC)NC(=O)CN2C(=O)C3=C(C=CC=C3F)N=N2

>  <InChI Std. ID>
InChI=1S/C18H17FN4O3/c1-11(12-6-8-13(26-2)9-7-12)20-16(24)10-23-18(25)17-14(19)4-3-5-15(17)21-22-23/h3-9,11H,10H2,1-2H3,(H,20,24)/t11-/m0/s1

>  <InChI Key>
POOIUAVPFUNLNL-NSHDSACASA-N

