
 CHEMBL315299

 70 74  0  0  0  0  0  0  0  0999 V2000
   17.5200    1.2648    0.0471 C   0  0  0  0  0
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   17.7336   -1.5069    0.2092 H   0  0  0  0  0
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    9.4082   -3.8064    4.4227 H   0  0  0  0  0
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   10.5978   -2.5508   -1.1251 H   0  0  0  0  0
   11.1356   -4.2037   -1.1517 H   0  0  0  0  0
    9.2991   -3.5271   -2.7975 H   0  0  0  0  0
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    6.4159  -11.4088    2.6794 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL315299

>  <PubChem CID>
10554097

>  <Formula>
C29H31N7O3

>  <Molecular Weight>
525.613000

>  <IUPAC Name>
1-(1H-indazol-5-yl)-3-[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]urea

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)NC(=O)NC1=CC=CC(=C1)CN2C3=CC=CC=C3CCC(C2=O)NC(=O)NC4=CC5=C(C=C4)NN=C5

>  <Isomeric SMILES>
CC(C)NC(=O)NC1=CC=CC(=C1)CN2C3=CC=CC=C3CCC(C2=O)NC(=O)NC4=CC5=C(C=C4)NN=C5

>  <InChI Std. ID>
InChI=1S/C29H31N7O3/c1-18(2)31-28(38)32-22-8-5-6-19(14-22)17-36-26-9-4-3-7-20(26)10-12-25(27(36)37)34-29(39)33-23-11-13-24-21(15-23)16-30-35-24/h3-9,11,13-16,18,25H,10,12,17H2,1-2H3,(H,30,35)(H2,31,32,38)(H2,33,34,39)

>  <InChI Key>
BRLBNIBPJJVSFE-UHFFFAOYSA-N

