
 CHEMBL596602

 67 71  0  0  0  0  0  0  0  0999 V2000
    8.8385    0.4980   -5.7651 C   0  0  0  0  0
    8.3097    0.2938   -4.3397 C   0  0  0  0  0
    9.3883   -0.3349   -3.4573 C   0  0  0  0  0
    7.7160    1.5225   -3.7520 N   0  0  0  0  0
    6.4551    1.3524   -3.1187 C   0  0  0  0  0
    6.3536    0.6130   -1.9371 C   0  0  0  0  0
    5.1160    0.4559   -1.3122 C   0  0  0  0  0
    3.9758    1.0308   -1.8705 C   0  0  0  0  0
    4.0700    1.7591   -3.0558 C   0  0  0  0  0
    5.3075    1.9185   -3.6833 C   0  0  0  0  0
    8.3994    2.7509   -3.7315 C   0  0  0  0  0
    9.4943    2.9172   -4.2823 O   0  0  0  0  0
    7.6809    3.9298   -3.0323 C   0  0  0  0  0
    8.5063    5.1400   -2.8055 N   0  0  0  0  0
    8.4371    6.1488   -3.7409 C   0  0  0  0  0
    9.1443    7.2776   -3.8825 C   0  0  0  0  0
   10.2411    7.7766   -3.1825 N   0  0  0  0  0
   10.7333    7.1331   -2.0369 C   0  0  0  0  0
   11.9279    7.1132   -1.7185 O   0  0  0  0  0
    9.7379    6.4780   -1.1139 C   0  0  0  0  0
    9.2130    5.1609   -1.6112 C   0  0  0  0  0
    9.2723    4.1711   -0.8733 O   0  0  0  0  0
    8.5823    7.3763   -0.6330 C   0  0  0  0  0
    9.0286    8.4725    0.2805 C   0  0  0  0  0
    9.2530    9.8180    0.1150 C   0  0  0  0  0
    9.0699   10.5445   -1.0565 C   0  0  0  0  0
    9.5005   11.8770   -0.8990 C   0  0  0  0  0
   10.0264   12.3975    0.3190 C   0  0  0  0  0
   10.1684   11.6564    1.5043 C   0  0  0  0  0
    9.7648   10.3202    1.3702 C   0  0  0  0  0
    9.7680    9.3263    2.2713 N   0  0  0  0  0
    9.3254    8.2471    1.6026 N   0  0  0  0  0
   10.4180   13.6816    0.3279 F   0  0  0  0  0
   10.9454    8.9779   -3.6530 C   0  0  0  0  0
   11.7870    9.7183   -2.8008 C   0  0  0  0  0
   12.3618   10.9340   -3.1949 C   0  0  0  0  0
   12.1170   11.4438   -4.4626 C   0  0  0  0  0
   11.3184   10.7238   -5.3417 C   0  0  0  0  0
   10.7480    9.5052   -4.9448 C   0  0  0  0  0
    8.1226    1.0548   -6.3776 H   0  0  0  0  0
    9.0128   -0.4715   -6.2454 H   0  0  0  0  0
    9.7931    1.0331   -5.7784 H   0  0  0  0  0
    7.4973   -0.4409   -4.4354 H   0  0  0  0  0
   10.1790    0.3790   -3.2074 H   0  0  0  0  0
    9.8447   -1.1964   -3.9556 H   0  0  0  0  0
    8.9643   -0.7012   -2.5160 H   0  0  0  0  0
    7.2339    0.1838   -1.4698 H   0  0  0  0  0
    5.0443   -0.1099   -0.3864 H   0  0  0  0  0
    3.0121    0.9071   -1.3815 H   0  0  0  0  0
    3.1769    2.1974   -3.4941 H   0  0  0  0  0
    5.3637    2.4659   -4.6203 H   0  0  0  0  0
    7.2988    3.5940   -2.0603 H   0  0  0  0  0
    6.8167    4.2151   -3.6439 H   0  0  0  0  0
    7.6838    5.9794   -4.5118 H   0  0  0  0  0
    8.8159    7.8944   -4.7150 H   0  0  0  0  0
   10.3263    6.2177   -0.2176 H   0  0  0  0  0
    7.8462    6.7633   -0.0933 H   0  0  0  0  0
    8.0275    7.8150   -1.4688 H   0  0  0  0  0
    8.6876   10.1608   -1.9908 H   0  0  0  0  0
    9.4515   12.5492   -1.7548 H   0  0  0  0  0
   10.5670   12.0726    2.4169 H   0  0  0  0  0
    9.2641    7.3711    2.1114 H   0  0  0  0  0
   11.9872    9.4016   -1.7793 H   0  0  0  0  0
   12.9879   11.4840   -2.4967 H   0  0  0  0  0
   12.5527   12.3921   -4.7647 H   0  0  0  0  0
   11.1370   11.1060   -6.3426 H   0  0  0  0  0
   10.1697    8.9823   -5.6986 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
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 52  1  0  0  0
 13 53  1  0  0  0
 14 15  1  0  0  0
 14 21  1  0  0  0
 15 16  2  0  0  0
 15 54  1  0  0  0
 16 17  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 20 56  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 23 58  1  0  0  0
 24 25  2  0  0  0
 24 32  1  0  0  0
 25 26  1  0  0  0
 25 30  1  0  0  0
 26 27  2  0  0  0
 26 59  1  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 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
 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>
CHEMBL596602

>  <PubChem CID>
46228763

>  <Formula>
C30H28FN5O3

>  <Molecular Weight>
525.584000

>  <IUPAC Name>
2-[(6S)-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-/m0/s1

>  <InChI Key>
ACAPSPDLUQSDKO-VWLOTQADSA-N

