
 CHEMBL598442

 67 71  0  0  0  0  0  0  0  0999 V2000
    2.5565    3.0725   -1.7215 C   0  0  0  0  0
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    7.0693    4.4651   -0.2544 N   0  0  0  0  0
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    7.6630    0.1604   -4.8667 C   0  0  0  0  0
    8.0269    0.7378   -3.6397 C   0  0  0  0  0
    7.8057    0.3012   -2.3919 N   0  0  0  0  0
    8.3023    1.2665   -1.5969 N   0  0  0  0  0
   10.7318    6.8143    1.0893 C   0  0  0  0  0
   11.1728    8.0074    0.4890 C   0  0  0  0  0
   12.0401    8.8929    1.1445 C   0  0  0  0  0
   12.4739    8.6224    2.4348 C   0  0  0  0  0
   12.0469    7.4615    3.0650 C   0  0  0  0  0
   11.1950    6.5682    2.3979 C   0  0  0  0  0
    3.4629    3.0503   -2.3356 H   0  0  0  0  0
    1.9561    3.9302   -2.0446 H   0  0  0  0  0
    1.9840    2.1752   -1.9585 H   0  0  0  0  0
    3.3277    4.2073   -0.1570 H   0  0  0  0  0
    2.0225    3.5763    1.7102 H   0  0  0  0  0
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    1.0367    4.1304    0.3508 H   0  0  0  0  0
    5.3469    0.4516    1.7903 H   0  0  0  0  0
    4.7225   -1.8142    2.3689 H   0  0  0  0  0
    2.5750   -2.7852    1.5891 H   0  0  0  0  0
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    5.2045    4.7371    0.6228 H   0  0  0  0  0
    5.1551    4.3415   -1.1154 H   0  0  0  0  0
    7.2686    4.0551    1.7692 H   0  0  0  0  0
    9.1665    5.1164    2.2617 H   0  0  0  0  0
    9.1442    5.0190   -2.7811 H   0  0  0  0  0
    9.7415    3.1108   -0.4717 H   0  0  0  0  0
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   13.1417    9.3114    2.9443 H   0  0  0  0  0
   12.3829    7.2388    4.0741 H   0  0  0  0  0
   10.9510    5.6577    2.9349 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL598442

>  <PubChem CID>
46228725

>  <Formula>
C30H29N5O3

>  <Molecular Weight>
507.594000

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

>  <InChI Key>
BVRSDJIBEHHQHM-VWLOTQADSA-N

