
 CHEMBL598021

 67 71  0  0  0  0  0  0  0  0999 V2000
    3.4856   -1.1508   -1.7451 C   0  0  0  0  0
    3.7279    0.1930   -2.4405 C   0  0  0  0  0
    2.5905    0.4982   -3.4213 C   0  0  0  0  0
    3.9829    1.2915   -1.4803 N   0  0  0  0  0
    2.9090    1.7258   -0.6637 C   0  0  0  0  0
    2.0664    2.7434   -1.1164 C   0  0  0  0  0
    1.0299    3.2005   -0.3035 C   0  0  0  0  0
    0.8375    2.6449    0.9615 C   0  0  0  0  0
    1.6831    1.6337    1.4184 C   0  0  0  0  0
    2.7230    1.1758    0.6091 C   0  0  0  0  0
    5.3021    1.6962   -1.2154 C   0  0  0  0  0
    6.2827    1.1342   -1.7130 O   0  0  0  0  0
    5.4679    2.8895   -0.2442 C   0  0  0  0  0
    6.8297    3.4624   -0.2689 N   0  0  0  0  0
    7.6287    3.2597    0.8345 C   0  0  0  0  0
    8.7392    3.8954    1.2195 C   0  0  0  0  0
    9.4518    4.9302    0.6340 N   0  0  0  0  0
    9.2688    5.4100   -0.6655 C   0  0  0  0  0
    9.7131    6.5030   -1.0390 O   0  0  0  0  0
    8.5796    4.5352   -1.6768 C   0  0  0  0  0
    7.1393    4.2209   -1.3864 C   0  0  0  0  0
    6.2705    4.5325   -2.2097 O   0  0  0  0  0
    9.3694    3.2680   -2.0428 C   0  0  0  0  0
   10.7002    3.5602   -2.6648 C   0  0  0  0  0
   11.0999    4.2335   -3.7934 C   0  0  0  0  0
   10.2676    4.8337   -4.7353 C   0  0  0  0  0
   11.0174    5.4976   -5.7261 C   0  0  0  0  0
   12.4421    5.5278   -5.7491 C   0  0  0  0  0
   13.2668    4.8994   -4.7999 C   0  0  0  0  0
   12.5461    4.2367   -3.7959 C   0  0  0  0  0
   12.9887    3.5410   -2.7362 N   0  0  0  0  0
   11.8759    3.1314   -2.1024 N   0  0  0  0  0
   13.0329    6.2035   -6.7473 F   0  0  0  0  0
   10.4643    5.5818    1.4301 C   0  0  0  0  0
   11.7621    5.7524    0.9283 C   0  0  0  0  0
   12.7665    6.2945    1.7341 C   0  0  0  0  0
   12.4753    6.7076    3.0329 C   0  0  0  0  0
   11.1807    6.5760    3.5309 C   0  0  0  0  0
   10.1830    6.0003    2.7402 C   0  0  0  0  0
    4.3033   -1.3919   -1.0584 H   0  0  0  0  0
    3.4124   -1.9584   -2.4819 H   0  0  0  0  0
    2.5527   -1.1476   -1.1711 H   0  0  0  0  0
    4.6323    0.0742   -3.0498 H   0  0  0  0  0
    1.6173    0.5395   -2.9208 H   0  0  0  0  0
    2.5279   -0.2773   -4.1923 H   0  0  0  0  0
    2.7571    1.4570   -3.9236 H   0  0  0  0  0
    2.2208    3.1927   -2.0944 H   0  0  0  0  0
    0.3743    3.9929   -0.6561 H   0  0  0  0  0
    0.0268    3.0017    1.5923 H   0  0  0  0  0
    1.5283    1.2020    2.4042 H   0  0  0  0  0
    3.3742    0.3844    0.9713 H   0  0  0  0  0
    5.2329    2.5440    0.7682 H   0  0  0  0  0
    4.7644    3.6853   -0.5103 H   0  0  0  0  0
    7.2489    2.5099    1.5297 H   0  0  0  0  0
    9.1452    3.5806    2.1824 H   0  0  0  0  0
    8.5240    5.1634   -2.5779 H   0  0  0  0  0
    8.7871    2.6631   -2.7502 H   0  0  0  0  0
    9.5208    2.6292   -1.1649 H   0  0  0  0  0
    9.1867    4.8216   -4.7319 H   0  0  0  0  0
   10.4888    6.0261   -6.5185 H   0  0  0  0  0
   14.3442    4.9360   -4.8400 H   0  0  0  0  0
   11.9940    2.5674   -1.2673 H   0  0  0  0  0
   12.0157    5.4411   -0.0821 H   0  0  0  0  0
   13.7758    6.3962    1.3428 H   0  0  0  0  0
   13.2560    7.1429    3.6518 H   0  0  0  0  0
   10.9464    6.9279    4.5324 H   0  0  0  0  0
    9.1747    5.9284    3.1393 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4 11  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 47  1  0  0  0
  7  8  2  0  0  0
  7 48  1  0  0  0
  8  9  1  0  0  0
  8 49  1  0  0  0
  9 10  2  0  0  0
  9 50  1  0  0  0
 10 51  1  0  0  0
 11 13  1  0  0  0
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 13 14  1  0  0  0
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 14 15  1  0  0  0
 14 21  1  0  0  0
 15 16  2  0  0  0
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 17 34  1  0  0  0
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 24 25  2  0  0  0
 24 32  1  0  0  0
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 26 27  2  0  0  0
 26 59  1  0  0  0
 27 28  1  0  0  0
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 29 61  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 32 62  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 63  1  0  0  0
 36 37  2  0  0  0
 36 64  1  0  0  0
 37 38  1  0  0  0
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 38 39  2  0  0  0
 38 66  1  0  0  0
 39 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL598021

>  <PubChem CID>
11635051

>  <Formula>
C30H28FN5O3

>  <Molecular Weight>
525.584000

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

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

>  <InChI Std. ID>
InChI=1S/C30H28FN5O3/c1-20(2)36(23-11-7-4-8-12-23)28(37)19-34-15-16-35(22-9-5-3-6-10-22)30(39)25(29(34)38)18-27-24-14-13-21(31)17-26(24)32-33-27/h3-17,20,25H,18-19H2,1-2H3,(H,32,33)

>  <InChI Key>
ACAPSPDLUQSDKO-UHFFFAOYSA-N

