
 CHEMBL598643

 67 71  0  0  0  0  0  0  0  0999 V2000
    2.3005    1.9790   -1.7605 C   0  0  0  0  0
    2.8135    3.2457   -1.0680 C   0  0  0  0  0
    1.9647    4.4925   -1.3567 C   0  0  0  0  0
    3.1832    3.0226    0.3595 N   0  0  0  0  0
    2.1525    3.1666    1.3851 C   0  0  0  0  0
    2.4649    3.5062    2.7117 C   0  0  0  0  0
    1.4790    3.6377    3.7020 C   0  0  0  0  0
    0.1409    3.4495    3.3872 C   0  0  0  0  0
   -0.2065    3.1253    2.0849 C   0  0  0  0  0
    0.7877    2.9796    1.1053 C   0  0  0  0  0
    4.5005    2.6373    0.7283 C   0  0  0  0  0
    4.8727    2.4538    1.8958 O   0  0  0  0  0
    5.5556    2.3293   -0.3597 C   0  0  0  0  0
    6.7700    3.1755   -0.2563 N   0  0  0  0  0
    7.8094    2.7097    0.5270 C   0  0  0  0  0
    8.9615    3.2815    0.9159 C   0  0  0  0  0
    9.4589    4.5737    0.7376 N   0  0  0  0  0
    8.7232    5.5312    0.0293 C   0  0  0  0  0
    8.6648    6.7295    0.3242 O   0  0  0  0  0
    8.0390    5.0802   -1.2317 C   0  0  0  0  0
    6.7564    4.3409   -1.0034 C   0  0  0  0  0
    5.7423    4.7138   -1.6035 O   0  0  0  0  0
    8.9426    4.3367   -2.2244 C   0  0  0  0  0
   10.1444    5.0981   -2.6953 C   0  0  0  0  0
   11.4098    4.7018   -3.0582 C   0  0  0  0  0
   11.8986    3.3979   -3.0485 C   0  0  0  0  0
   13.2335    3.3463   -3.5027 C   0  0  0  0  0
   13.9798    4.4932   -3.9184 C   0  0  0  0  0
   13.4565    5.8040   -3.9155 C   0  0  0  0  0
   12.1273    5.8842   -3.4695 C   0  0  0  0  0
   11.3240    6.9514   -3.3494 N   0  0  0  0  0
   10.1566    6.4588   -2.9006 N   0  0  0  0  0
   10.7265    4.9938    1.3398 C   0  0  0  0  0
   11.3741    6.1742    0.9250 C   0  0  0  0  0
   12.6123    6.5695    1.4491 C   0  0  0  0  0
   13.2523    5.7832    2.3949 C   0  0  0  0  0
   12.6474    4.6080    2.8220 C   0  0  0  0  0
   11.4007    4.2218    2.3056 C   0  0  0  0  0
    2.9880    1.1414   -1.6019 H   0  0  0  0  0
    2.2146    2.1419   -2.8403 H   0  0  0  0  0
    1.3197    1.6597   -1.4039 H   0  0  0  0  0
    3.7310    3.4973   -1.5916 H   0  0  0  0  0
    0.9125    4.3872   -1.0892 H   0  0  0  0  0
    1.9885    4.7166   -2.4300 H   0  0  0  0  0
    2.3675    5.3636   -0.8288 H   0  0  0  0  0
    3.4848    3.7186    3.0202 H   0  0  0  0  0
    1.7684    3.8957    4.7164 H   0  0  0  0  0
   -0.6255    3.5574    4.1506 H   0  0  0  0  0
   -1.2508    2.9759    1.8213 H   0  0  0  0  0
    0.4361    2.6901    0.1254 H   0  0  0  0  0
    5.1896    2.3488   -1.3838 H   0  0  0  0  0
    5.8422    1.2783   -0.2126 H   0  0  0  0  0
    7.6472    1.6995    0.9079 H   0  0  0  0  0
    9.5931    2.6217    1.4999 H   0  0  0  0  0
    7.7291    6.0142   -1.7256 H   0  0  0  0  0
    8.3520    4.0701   -3.1120 H   0  0  0  0  0
    9.2759    3.3800   -1.8061 H   0  0  0  0  0
   11.3513    2.5185   -2.7428 H   0  0  0  0  0
   13.7289    2.3749   -3.5438 H   0  0  0  0  0
   15.0055    4.3469   -4.2562 H   0  0  0  0  0
   14.0194    6.6707   -4.2332 H   0  0  0  0  0
    9.4042    7.1219   -2.7443 H   0  0  0  0  0
   10.9531    6.8228    0.1608 H   0  0  0  0  0
   13.0720    7.4925    1.1017 H   0  0  0  0  0
   14.2154    6.0850    2.7967 H   0  0  0  0  0
   13.1421    3.9855    3.5635 H   0  0  0  0  0
   10.9843    3.3101    2.7152 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  3 45  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 46  1  0  0  0
  7  8  2  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
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  9 49  1  0  0  0
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 24 32  1  0  0  0
 24 25  2  0  0  0
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 25 26  1  0  0  0
 26 27  2  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
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 28 29  2  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
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 63  1  0  0  0
 35 36  2  0  0  0
 35 64  1  0  0  0
 36 37  1  0  0  0
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 37 38  2  0  0  0
 37 66  1  0  0  0
 38 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL598643

>  <PubChem CID>
46228726

>  <Formula>
C30H29N5O3

>  <Molecular Weight>
507.594000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

>  <InChI Std. ID>
InChI=1S/C30H29N5O3/c1-21(2)35(23-13-7-4-8-14-23)28(36)20-33-17-18-34(22-11-5-3-6-12-22)30(38)25(29(33)37)19-27-24-15-9-10-16-26(24)31-32-27/h3-18,21,25H,19-20H2,1-2H3,(H,31,32)/t25-/m1/s1

>  <InChI Key>
BVRSDJIBEHHQHM-RUZDIDTESA-N

