
 CHEMBL3702438

 49 54  0  0  0  0  0  0  0  0999 V2000
    6.6236    0.4172   -0.7093 C   0  0  0  0  0
    6.9022   -1.0440   -0.6385 C   0  0  0  0  0
    6.9197   -0.2205    0.6320 C   0  0  0  0  0
    5.7854   -0.3912    1.6286 C   0  0  0  0  0
    5.9980   -0.2770    2.9402 N   0  0  0  0  0
    4.7628   -0.5176    3.4554 N   0  0  0  0  0
    3.8797   -0.7458    2.4303 C   0  0  0  0  0
    4.4944   -0.6679    1.2715 N   0  0  0  0  0
    4.5050   -0.5147    4.8425 C   0  0  0  0  0
    3.3157   -0.7800    5.2537 N   0  0  0  0  0
    3.1107   -0.7013    6.7013 C   0  0  0  0  0
    3.8772   -1.7934    7.4359 C   0  0  0  0  0
    3.2661   -2.6855    8.0311 O   0  0  0  0  0
    5.2728   -1.6703    7.4931 N   0  0  0  0  0
    5.9457   -2.5178    8.4828 C   0  0  0  0  0
    7.4253   -2.7623    8.1826 C   0  0  0  0  0
    8.1494   -1.4497    7.9735 C   0  0  0  0  0
    9.5124   -1.2517    8.3340 C   0  0  0  0  0
   10.0442    0.0415    8.1393 C   0  0  0  0  0
    9.2783    1.0914    7.6364 C   0  0  0  0  0
    7.9642    0.8652    7.2514 C   0  0  0  0  0
    7.3988   -0.4134    7.3616 C   0  0  0  0  0
    6.0328   -0.7121    6.8279 C   0  0  0  0  0
    5.6987   -0.1474    5.6539 C   0  0  0  0  0
   10.3915   -2.3294    8.8584 C   0  0  0  0  0
   10.1926   -3.5779    8.3423 N   0  0  0  0  0
   11.0066   -4.5605    8.7979 C   0  0  0  0  0
   12.0072   -4.3260    9.7221 C   0  0  0  0  0
   12.2353   -3.1039   10.2439 N   0  0  0  0  0
   11.4112   -2.1210    9.8006 C   0  0  0  0  0
   11.6152   -0.9015   10.3223 F   0  0  0  0  0
    7.3817    1.0646   -1.1330 H   0  0  0  0  0
    5.6058    0.7310   -0.9192 H   0  0  0  0  0
    7.8529   -1.4048   -1.0147 H   0  0  0  0  0
    6.0759   -1.7283   -0.8015 H   0  0  0  0  0
    7.8862   -0.0138    1.0780 H   0  0  0  0  0
    2.8329   -0.9532    2.5996 H   0  0  0  0  0
    3.3621    0.2863    7.1062 H   0  0  0  0  0
    2.0430   -0.8503    6.9010 H   0  0  0  0  0
    5.4389   -3.4876    8.5503 H   0  0  0  0  0
    5.8262   -2.0253    9.4572 H   0  0  0  0  0
    7.5359   -3.3758    7.2806 H   0  0  0  0  0
    7.8314   -3.3132    9.0362 H   0  0  0  0  0
   11.0863    0.2566    8.3735 H   0  0  0  0  0
    9.7178    2.0786    7.5210 H   0  0  0  0  0
    7.3951    1.6993    6.8484 H   0  0  0  0  0
    6.3846    0.5342    5.1570 H   0  0  0  0  0
   10.8271   -5.5509    8.3951 H   0  0  0  0  0
   12.6559   -5.1221   10.0714 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  9 10  2  0  0  0
  9 24  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
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 11 39  1  0  0  0
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 14 23  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
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 17 18  2  0  0  0
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 20 21  1  0  0  0
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 27 28  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3702438

>  <PubChem CID>
89980684

>  <Formula>
C22H18FN7O

>  <Molecular Weight>
415.432000

>  <IUPAC Name>
2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(3-fluoropyrazin-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC1C2=NN(C=N2)C3=NCC(=O)N4CCC5=C(C=CC=C5C4=C3)C6=NC=CN=C6F

>  <Isomeric SMILES>
C1CC1C2=NN(C=N2)C3=NCC(=O)N4CCC5=C(C=CC=C5C4=C3)C6=NC=CN=C6F

>  <InChI Std. ID>
InChI=1S/C22H18FN7O/c23-21-20(24-7-8-25-21)16-3-1-2-15-14(16)6-9-29-17(15)10-18(26-11-19(29)31)30-12-27-22(28-30)13-4-5-13/h1-3,7-8,10,12-13H,4-6,9,11H2

>  <InChI Key>
BQZQFDZRXQZAGE-UHFFFAOYSA-N

