
 CHEMBL598617

 67 71  0  0  0  0  0  0  0  0999 V2000
    5.2021    9.5671   -4.7841 C   0  0  0  0  0
    4.4378    8.5940   -3.8842 C   0  0  0  0  0
    3.2240    8.0080   -4.6167 C   0  0  0  0  0
    5.3158    7.5781   -3.2535 N   0  0  0  0  0
    5.4985    6.3346   -3.9118 C   0  0  0  0  0
    6.1747    6.2739   -5.1371 C   0  0  0  0  0
    6.3200    5.0520   -5.7964 C   0  0  0  0  0
    5.7893    3.9011   -5.2304 C   0  0  0  0  0
    5.1172    3.9445   -4.0131 C   0  0  0  0  0
    4.9708    5.1664   -3.3506 C   0  0  0  0  0
    5.9204    2.7312   -5.8667 F   0  0  0  0  0
    5.9970    7.9232   -2.0708 C   0  0  0  0  0
    5.8554    9.0417   -1.5684 O   0  0  0  0  0
    6.8782    6.8280   -1.4002 C   0  0  0  0  0
    7.9203    7.1342   -0.3805 N   0  0  0  0  0
    7.7500    8.2123    0.4535 C   0  0  0  0  0
    8.6197    8.8695    1.2248 C   0  0  0  0  0
    9.9799    8.6963    1.4669 N   0  0  0  0  0
   10.6745    7.5150    1.1626 C   0  0  0  0  0
   11.8994    7.3749    1.3009 O   0  0  0  0  0
    9.9263    6.2497    0.8434 C   0  0  0  0  0
    8.9402    6.2077   -0.2832 C   0  0  0  0  0
    8.9736    5.2260   -1.0400 O   0  0  0  0  0
    9.4888    5.4465    2.0767 C   0  0  0  0  0
    8.5225    6.0957    3.0066 C   0  0  0  0  0
    8.6678    6.8527    4.1421 C   0  0  0  0  0
    9.8722    7.2455    4.7192 C   0  0  0  0  0
    9.6484    8.0190    5.8755 C   0  0  0  0  0
    8.3511    8.3409    6.3720 C   0  0  0  0  0
    7.1459    7.9336    5.7735 C   0  0  0  0  0
    7.3389    7.1636    4.6185 C   0  0  0  0  0
    6.4367    6.6085    3.7924 N   0  0  0  0  0
    7.1650    5.9484    2.8752 N   0  0  0  0  0
    8.2785    9.0852    7.4866 F   0  0  0  0  0
   10.7182    9.7958    2.1090 C   0  0  0  0  0
   12.0834   10.0291    1.8671 C   0  0  0  0  0
   12.7735   11.0906    2.4707 C   0  0  0  0  0
   12.1092   11.9648    3.3202 C   0  0  0  0  0
   10.7593   11.7681    3.5783 C   0  0  0  0  0
   10.0784   10.6942    2.9895 C   0  0  0  0  0
    6.0660    9.9959   -4.2647 H   0  0  0  0  0
    4.5505   10.3939   -5.0914 H   0  0  0  0  0
    5.5631    9.0858   -5.6966 H   0  0  0  0  0
    4.0225    9.1938   -3.0629 H   0  0  0  0  0
    3.5110    7.4458   -5.5103 H   0  0  0  0  0
    2.5460    8.8075   -4.9361 H   0  0  0  0  0
    2.6596    7.3371   -3.9593 H   0  0  0  0  0
    6.6154    7.1615   -5.5795 H   0  0  0  0  0
    6.8456    4.9920   -6.7448 H   0  0  0  0  0
    4.7058    3.0325   -3.5953 H   0  0  0  0  0
    4.4151    5.2000   -2.4146 H   0  0  0  0  0
    7.3858    6.3084   -2.2180 H   0  0  0  0  0
    6.1955    6.1186   -0.9153 H   0  0  0  0  0
    6.7507    8.6466    0.4342 H   0  0  0  0  0
    8.1855    9.7654    1.6607 H   0  0  0  0  0
   10.7345    5.6263    0.4156 H   0  0  0  0  0
   10.3857    5.1826    2.6540 H   0  0  0  0  0
    9.0636    4.4874    1.7494 H   0  0  0  0  0
   10.8619    7.0138    4.3489 H   0  0  0  0  0
   10.5081    8.3989    6.4268 H   0  0  0  0  0
    6.1748    8.1875    6.1701 H   0  0  0  0  0
    6.6655    5.4193    2.1687 H   0  0  0  0  0
   12.6525    9.4202    1.1718 H   0  0  0  0  0
   13.8305   11.2317    2.2609 H   0  0  0  0  0
   12.6414   12.7931    3.7792 H   0  0  0  0  0
   10.2310   12.4414    4.2470 H   0  0  0  0  0
    9.0414   10.5639    3.2852 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  3 47  1  0  0  0
  4 12  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  7  8  2  0  0  0
  7 49  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 50  1  0  0  0
 10 51  1  0  0  0
 12 14  1  0  0  0
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 14 15  1  0  0  0
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 15 22  1  0  0  0
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 19 21  1  0  0  0
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 24 25  1  0  0  0
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 24 58  1  0  0  0
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 25 33  1  0  0  0
 26 27  1  0  0  0
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 27 28  2  0  0  0
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 28 29  1  0  0  0
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 29 30  2  0  0  0
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 30 61  1  0  0  0
 31 32  2  0  0  0
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 33 62  1  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 63  1  0  0  0
 37 38  2  0  0  0
 37 64  1  0  0  0
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 39 66  1  0  0  0
 40 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL598617

>  <PubChem CID>
11635265

>  <Formula>
C30H27F2N5O3

>  <Molecular Weight>
543.575000

>  <IUPAC Name>
2-[6-[(6-fluoro-2H-indazol-3-yl)methyl]-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-fluorophenyl)-N-propan-2-ylacetamide

>  <XlogP>
4.400

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)N(C1=CC=C(C=C1)F)C(=O)CN2C=CN(C(=O)C(C2=O)CC3=C4C=CC(=CC4=NN3)F)C5=CC=CC=C5

>  <Isomeric SMILES>
CC(C)N(C1=CC=C(C=C1)F)C(=O)CN2C=CN(C(=O)C(C2=O)CC3=C4C=CC(=CC4=NN3)F)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C30H27F2N5O3/c1-19(2)37(23-11-8-20(31)9-12-23)28(38)18-35-14-15-36(22-6-4-3-5-7-22)30(40)25(29(35)39)17-27-24-13-10-21(32)16-26(24)33-34-27/h3-16,19,25H,17-18H2,1-2H3,(H,33,34)

>  <InChI Key>
CEHAQRHKZVSPBB-UHFFFAOYSA-N

