
 CHEMBL598616

 67 71  0  0  0  0  0  0  0  0999 V2000
    3.4274    1.0176    0.9734 C   0  0  0  0  0
    4.1066    0.9444   -0.3966 C   0  0  0  0  0
    3.4231   -0.1052   -1.2849 C   0  0  0  0  0
    4.2691    2.2765   -1.0305 N   0  0  0  0  0
    3.2873    2.7182   -1.9569 C   0  0  0  0  0
    3.6196    2.8777   -3.3088 C   0  0  0  0  0
    2.6501    3.2863   -4.2274 C   0  0  0  0  0
    1.3501    3.5203   -3.7954 C   0  0  0  0  0
    1.0010    3.3527   -2.4612 C   0  0  0  0  0
    1.9701    2.9495   -1.5402 C   0  0  0  0  0
    0.4196    3.9074   -4.6768 F   0  0  0  0  0
    5.3793    3.0596   -0.6593 C   0  0  0  0  0
    6.1660    2.6931    0.2210 O   0  0  0  0  0
    5.5351    4.4434   -1.3288 C   0  0  0  0  0
    6.7702    5.1562   -0.9332 N   0  0  0  0  0
    6.6504    6.2054   -0.0433 C   0  0  0  0  0
    7.4847    7.2212    0.2215 C   0  0  0  0  0
    8.7015    7.5740   -0.3647 N   0  0  0  0  0
    9.3582    6.7228   -1.2697 C   0  0  0  0  0
   10.0262    7.1251   -2.2280 O   0  0  0  0  0
    9.2572    5.2364   -1.0205 C   0  0  0  0  0
    7.9442    4.6915   -1.5173 C   0  0  0  0  0
    7.9305    3.7985   -2.3707 O   0  0  0  0  0
    9.5770    4.7791    0.4095 C   0  0  0  0  0
   10.9859    5.0540    0.8423 C   0  0  0  0  0
   12.1393    4.3089    0.8407 C   0  0  0  0  0
   12.2803    3.0166    0.3435 C   0  0  0  0  0
   13.5854    2.5254    0.5617 C   0  0  0  0  0
   14.6223    3.2694    1.2070 C   0  0  0  0  0
   14.4514    4.5842    1.6922 C   0  0  0  0  0
   13.1585    5.0967    1.4937 C   0  0  0  0  0
   12.6419    6.2854    1.8402 N   0  0  0  0  0
   11.3549    6.2260    1.4569 N   0  0  0  0  0
    9.3072    8.8786   -0.0963 C   0  0  0  0  0
   10.6791    9.1052   -0.3188 C   0  0  0  0  0
   11.2898   10.3197    0.0150 C   0  0  0  0  0
   10.5420   11.3457    0.5764 C   0  0  0  0  0
    9.1813   11.1612    0.7886 C   0  0  0  0  0
    8.5712    9.9448    0.4524 C   0  0  0  0  0
    3.4810    0.0459    1.4768 H   0  0  0  0  0
    2.3693    1.2810    0.8926 H   0  0  0  0  0
    3.9093    1.7582    1.6186 H   0  0  0  0  0
    5.1220    0.5656   -0.2208 H   0  0  0  0  0
    2.3647    0.1191   -1.4530 H   0  0  0  0  0
    3.4743   -1.0949   -0.8174 H   0  0  0  0  0
    3.9158   -0.1731   -2.2609 H   0  0  0  0  0
    4.6241    2.6549   -3.6639 H   0  0  0  0  0
    2.8984    3.4101   -5.2772 H   0  0  0  0  0
   -0.0222    3.5354   -2.1471 H   0  0  0  0  0
    1.6847    2.8377   -0.4990 H   0  0  0  0  0
    4.6604    5.0555   -1.0806 H   0  0  0  0  0
    5.5751    4.3262   -2.4139 H   0  0  0  0  0
    5.7000    6.2181    0.4930 H   0  0  0  0  0
    7.1291    7.9055    0.9871 H   0  0  0  0  0
   10.0249    4.7885   -1.6701 H   0  0  0  0  0
    9.3959    3.6993    0.4835 H   0  0  0  0  0
    8.9072    5.2218    1.1537 H   0  0  0  0  0
   11.5068    2.4383   -0.1407 H   0  0  0  0  0
   13.8181    1.5151    0.2226 H   0  0  0  0  0
   15.5951    2.7936    1.3351 H   0  0  0  0  0
   15.2337    5.1435    2.1849 H   0  0  0  0  0
   10.7734    7.0333    1.6548 H   0  0  0  0  0
   11.3284    8.3383   -0.7361 H   0  0  0  0  0
   12.3548   10.4525   -0.1627 H   0  0  0  0  0
   11.0178   12.2872    0.8390 H   0  0  0  0  0
    8.5874   11.9679    1.2118 H   0  0  0  0  0
    7.4986    9.8840    0.6054 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 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 47  1  0  0  0
  7  8  2  0  0  0
  7 48  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 49  1  0  0  0
 10 50  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 15 22  1  0  0  0
 16 17  2  0  0  0
 16 53  1  0  0  0
 17 18  1  0  0  0
 17 54  1  0  0  0
 18 19  1  0  0  0
 18 34  1  0  0  0
 19 21  1  0  0  0
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 21 22  1  0  0  0
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 22 23  2  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 24 57  1  0  0  0
 25 33  1  0  0  0
 25 26  2  0  0  0
 26 31  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 58  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
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 29 60  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 33 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
 37 65  1  0  0  0
 38 39  2  0  0  0
 38 66  1  0  0  0
 39 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL598616

>  <PubChem CID>
11512024

>  <Formula>
C30H28FN5O3

>  <Molecular Weight>
525.584000

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

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <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)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)C5=CC=CC=C5

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

>  <InChI Key>
CECATNFQVRKHNO-UHFFFAOYSA-N

