
 CHEMBL603468

 67 71  0  0  0  0  0  0  0  0999 V2000
    1.6167    4.0183    1.7135 C   0  0  0  0  0
    2.1073    2.5751    1.5753 C   0  0  0  0  0
    0.9247    1.6033    1.4705 C   0  0  0  0  0
    3.1238    2.4008    0.5138 N   0  0  0  0  0
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    1.9466    2.9961   -1.5510 C   0  0  0  0  0
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    4.4726    2.6738    0.8176 C   0  0  0  0  0
    4.8390    2.9715    1.9594 O   0  0  0  0  0
    5.5053    2.4968   -0.3158 C   0  0  0  0  0
    6.7284    3.3125   -0.1808 N   0  0  0  0  0
    7.7982    2.7760    0.5016 C   0  0  0  0  0
    8.9703    3.3128    0.8702 C   0  0  0  0  0
    9.4744    4.6107    0.7502 N   0  0  0  0  0
    8.7786    5.6000    0.0301 C   0  0  0  0  0
    8.7835    6.8034    0.3111 O   0  0  0  0  0
    8.0156    5.1657   -1.1981 C   0  0  0  0  0
    6.7087    4.5205   -0.8542 C   0  0  0  0  0
    5.6734    4.9808   -1.3503 O   0  0  0  0  0
    8.8713    4.3796   -2.2043 C   0  0  0  0  0
    8.2098    3.8945   -3.4664 C   0  0  0  0  0
    8.7029    3.1448   -4.5094 C   0  0  0  0  0
   10.0190    2.7088   -4.6528 C   0  0  0  0  0
   10.1779    1.9285   -5.8180 C   0  0  0  0  0
    9.1133    1.6189   -6.7206 C   0  0  0  0  0
    7.7878    2.0727   -6.5459 C   0  0  0  0  0
    7.6052    2.8645   -5.4004 C   0  0  0  0  0
    6.4985    3.4574   -4.9312 N   0  0  0  0  0
    6.8910    4.0949   -3.8115 N   0  0  0  0  0
   10.7164    4.9957    1.4396 C   0  0  0  0  0
   11.3810    6.2038    1.1524 C   0  0  0  0  0
   12.5740    6.5702    1.7921 C   0  0  0  0  0
   13.1587    5.7226    2.7215 C   0  0  0  0  0
   12.5428    4.5152    3.0176 C   0  0  0  0  0
   11.3363    4.1630    2.3937 C   0  0  0  0  0
    2.4523    4.7246    1.7363 H   0  0  0  0  0
    1.0479    4.1379    2.6427 H   0  0  0  0  0
    0.9511    4.3061    0.8950 H   0  0  0  0  0
    2.6072    2.3303    2.5218 H   0  0  0  0  0
    0.3064    1.7967    0.5879 H   0  0  0  0  0
    0.2769    1.6901    2.3498 H   0  0  0  0  0
    1.2770    0.5673    1.4165 H   0  0  0  0  0
    1.6382    3.9473   -1.1310 H   0  0  0  0  0
    1.0751    3.4509   -3.4688 H   0  0  0  0  0
    1.8734    1.3589   -4.5324 H   0  0  0  0  0
    3.1811   -0.2833   -3.2127 H   0  0  0  0  0
    3.6986    0.1626   -0.8389 H   0  0  0  0  0
    5.0655    2.7374   -1.2843 H   0  0  0  0  0
    5.7914    1.4396   -0.3446 H   0  0  0  0  0
    7.6405    1.7411    0.8137 H   0  0  0  0  0
    9.6203    2.6102    1.3796 H   0  0  0  0  0
    7.7464    6.1045   -1.7089 H   0  0  0  0  0
    9.3253    3.4994   -1.7361 H   0  0  0  0  0
    9.7198    5.0145   -2.4959 H   0  0  0  0  0
   10.8343    2.9315   -3.9796 H   0  0  0  0  0
   11.1697    1.5358   -6.0457 H   0  0  0  0  0
    9.3375    1.0007   -7.5903 H   0  0  0  0  0
    6.9828    1.8358   -7.2267 H   0  0  0  0  0
    6.1786    4.6171   -3.3020 H   0  0  0  0  0
   11.0036    6.9075    0.4160 H   0  0  0  0  0
   13.0397    7.5242    1.5560 H   0  0  0  0  0
   14.0845    6.0042    3.2155 H   0  0  0  0  0
   12.9912    3.8432    3.7459 H   0  0  0  0  0
   10.9045    3.2227    2.7163 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
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  3 43  1  0  0  0
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  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
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 38 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL603468

>  <PubChem CID>
11627577

>  <Formula>
C30H29N5O3

>  <Molecular Weight>
507.594000

>  <IUPAC Name>
2-[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(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)

>  <InChI Key>
BVRSDJIBEHHQHM-UHFFFAOYSA-N

