
 CHEMBL404886

 49 53  0  0  0  0  0  0  0  0999 V2000
    2.4595   -0.2238   -0.9565 C   0  0  0  0  0
    2.2631    1.0218   -0.1433 C   0  0  0  0  0
    1.0936    1.4135    0.2618 N   0  0  0  0  0
   -0.0800    0.6674    0.0209 C   0  0  0  0  0
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   -2.4923    0.8232   -0.3038 C   0  0  0  0  0
   -1.2423    1.4301   -0.1736 C   0  0  0  0  0
   -3.6057    1.5895   -0.5162 O   0  0  0  0  0
   -3.8721   -1.2255   -0.3947 C   0  0  0  0  0
   -4.9028   -1.8081   -0.5987 C   0  0  0  0  0
   -6.1109   -2.5170   -0.8891 C   0  0  0  0  0
   -6.1257   -3.9153   -0.8509 C   0  0  0  0  0
   -7.2980   -4.6088   -1.1593 C   0  0  0  0  0
   -8.4432   -3.8989   -1.5028 C   0  0  0  0  0
   -8.4406   -2.5086   -1.5420 C   0  0  0  0  0
   -7.2694   -1.8135   -1.2336 C   0  0  0  0  0
   -9.5655   -4.5649   -1.8032 F   0  0  0  0  0
    0.8746   -1.6298    0.2640 N   0  0  0  0  0
    2.1648   -1.4448   -0.1427 C   0  0  0  0  0
    3.0214   -2.2989    0.0810 O   0  0  0  0  0
    3.4619    1.8486    0.1941 C   0  0  0  0  0
    3.3057    3.2335    0.3617 C   0  0  0  0  0
    4.4168    4.0360    0.6597 C   0  0  0  0  0
    5.6811    3.4429    0.7960 C   0  0  0  0  0
    5.8299    2.0632    0.6511 C   0  0  0  0  0
    4.7238    1.2655    0.3578 C   0  0  0  0  0
    4.2843    5.4391    0.8246 N   0  0  0  0  0
    3.1518    6.2184    0.7520 C   0  0  0  0  0
    3.5922    7.4982    0.9835 C   0  0  0  0  0
    4.9369    7.4870    1.1857 N   0  0  0  0  0
    5.3533    6.2319    1.0894 N   0  0  0  0  0
    3.4718   -0.2980   -1.3629 H   0  0  0  0  0
    1.7989   -0.1986   -1.8317 H   0  0  0  0  0
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   -7.2626   -0.7264   -1.2691 H   0  0  0  0  0
    0.6880   -2.5655    0.6045 H   0  0  0  0  0
    2.3124    3.6578    0.2470 H   0  0  0  0  0
    6.5634    4.0394    1.0259 H   0  0  0  0  0
    6.8108    1.6088    0.7745 H   0  0  0  0  0
    4.8700    0.1904    0.2818 H   0  0  0  0  0
    2.1690    5.8228    0.5558 H   0  0  0  0  0
    3.0209    8.4148    1.0161 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  2  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 20  1  0  0  0
  6  7  2  0  0  0
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  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 37  1  0  0  0
 10 38  1  0  0  0
 11 12  3  0  0  0
 12 13  1  0  0  0
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 21 22  2  0  0  0
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 25 29  1  0  0  0
 26 27  1  0  0  0
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 27 28  2  0  0  0
 27 46  1  0  0  0
 28 47  1  0  0  0
 29 30  1  0  0  0
 29 33  1  0  0  0
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 31 49  1  0  0  0
 32 33  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL404886

>  <PubChem CID>
135544097

>  <Formula>
C25H16FN5O2

>  <Molecular Weight>
437.434000

>  <IUPAC Name>
8-[2-(4-fluorophenyl)ethynyl]-7-hydroxy-4-[3-(triazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C(=NC2=C(C=C(C(=C2)O)C#CC3=CC=C(C=C3)F)NC1=O)C4=CC(=CC=C4)N5C=CN=N5

>  <Isomeric SMILES>
C1C(=NC2=C(C=C(C(=C2)O)C#CC3=CC=C(C=C3)F)NC1=O)C4=CC(=CC=C4)N5C=CN=N5

>  <InChI Std. ID>
InChI=1S/C25H16FN5O2/c26-19-8-5-16(6-9-19)4-7-18-13-22-23(14-24(18)32)28-21(15-25(33)29-22)17-2-1-3-20(12-17)31-11-10-27-30-31/h1-3,5-6,8-14,32H,15H2,(H,29,33)

>  <InChI Key>
HHKGHOHNMXZGJC-UHFFFAOYSA-N

