
 CHEMBL596804

 67 71  0  0  0  0  0  0  0  0999 V2000
    2.9740    5.0256    2.3492 C   0  0  0  0  0
    2.9328    3.7549    1.5000 C   0  0  0  0  0
    1.5290    3.5125    0.9352 C   0  0  0  0  0
    3.9862    3.6902    0.4568 N   0  0  0  0  0
    3.9060    4.5905   -0.6406 C   0  0  0  0  0
    4.2336    5.9375   -0.4713 C   0  0  0  0  0
    4.1964    6.8128   -1.5586 C   0  0  0  0  0
    3.8311    6.3460   -2.8198 C   0  0  0  0  0
    3.4928    5.0061   -2.9945 C   0  0  0  0  0
    3.5237    4.1311   -1.9072 C   0  0  0  0  0
    4.8294    2.5748    0.4327 C   0  0  0  0  0
    4.7435    1.6609    1.2617 O   0  0  0  0  0
    5.9688    2.5185   -0.6028 C   0  0  0  0  0
    7.0509    3.5159   -0.4372 N   0  0  0  0  0
    7.5857    3.6572    0.8312 C   0  0  0  0  0
    8.4533    4.5484    1.3297 C   0  0  0  0  0
    9.0495    5.6617    0.7476 N   0  0  0  0  0
    8.8925    5.9567   -0.6128 C   0  0  0  0  0
    8.8233    7.1061   -1.0615 O   0  0  0  0  0
    8.8626    4.7983   -1.5724 C   0  0  0  0  0
    7.5445    4.0767   -1.6106 C   0  0  0  0  0
    7.0198    3.8627   -2.7089 O   0  0  0  0  0
   10.0121    3.7880   -1.4449 C   0  0  0  0  0
   11.3893    4.3540   -1.5814 C   0  0  0  0  0
   12.0831    4.9659   -2.5974 C   0  0  0  0  0
   11.5863    5.3013   -3.8540 C   0  0  0  0  0
   12.5885    5.8848   -4.6565 C   0  0  0  0  0
   13.9336    6.0783   -4.2259 C   0  0  0  0  0
   14.4201    5.7252   -2.9563 C   0  0  0  0  0
   13.4400    5.1566   -2.1307 C   0  0  0  0  0
   13.5391    4.7041   -0.8720 N   0  0  0  0  0
   12.3139    4.2432   -0.5717 N   0  0  0  0  0
   14.7924    6.6315   -5.0966 F   0  0  0  0  0
    9.8202    6.6020    1.5537 C   0  0  0  0  0
   10.7970    7.4266    0.9652 C   0  0  0  0  0
   11.5903    8.2877    1.7321 C   0  0  0  0  0
   11.4290    8.3432    3.1106 C   0  0  0  0  0
   10.4660    7.5469    3.7189 C   0  0  0  0  0
    9.6690    6.6882    2.9497 C   0  0  0  0  0
    3.9907    5.2250    2.7043 H   0  0  0  0  0
    2.3286    4.9158    3.2284 H   0  0  0  0  0
    2.6187    5.9013    1.7980 H   0  0  0  0  0
    3.1142    2.9349    2.2056 H   0  0  0  0  0
    1.2167    4.3172    0.2617 H   0  0  0  0  0
    0.7929    3.4537    1.7451 H   0  0  0  0  0
    1.4908    2.5707    0.3769 H   0  0  0  0  0
    4.5632    6.3159    0.4910 H   0  0  0  0  0
    4.4718    7.8563   -1.4254 H   0  0  0  0  0
    3.8219    7.0245   -3.6691 H   0  0  0  0  0
    3.2177    4.6398   -3.9802 H   0  0  0  0  0
    3.2456    3.0917   -2.0621 H   0  0  0  0  0
    5.5462    2.5214   -1.6094 H   0  0  0  0  0
    6.4491    1.5345   -0.5078 H   0  0  0  0  0
    7.2134    2.9221    1.5484 H   0  0  0  0  0
    8.7062    4.3890    2.3750 H   0  0  0  0  0
    8.9547    5.2675   -2.5630 H   0  0  0  0  0
    9.8936    3.0211   -2.2231 H   0  0  0  0  0
    9.9542    3.2321   -0.5022 H   0  0  0  0  0
   10.5741    5.1527   -4.2029 H   0  0  0  0  0
   12.3333    6.2054   -5.6656 H   0  0  0  0  0
   15.4463    5.8721   -2.6552 H   0  0  0  0  0
   12.1821    3.8356    0.3486 H   0  0  0  0  0
   10.9892    7.4068   -0.1058 H   0  0  0  0  0
   12.3381    8.9080    1.2438 H   0  0  0  0  0
   12.0476    9.0096    3.7061 H   0  0  0  0  0
   10.3265    7.5957    4.7960 H   0  0  0  0  0
    8.9068    6.1256    3.4791 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
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M  END

>  <Chemical Name>
CHEMBL596804

>  <PubChem CID>
46228764

>  <Formula>
C30H28FN5O3

>  <Molecular Weight>
525.584000

>  <IUPAC Name>
2-[(6R)-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@@H](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)/t25-/m1/s1

>  <InChI Key>
ACAPSPDLUQSDKO-RUZDIDTESA-N

