
 CHEMBL69458

 90 94  0  0  0  0  0  0  0  0999 V2000
   30.2944   10.0703   -0.1023 C   0  0  0  0  0
   29.8449   11.5264   -0.2475 C   0  0  0  0  0
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   26.6322   11.4307   -1.8247 N   0  0  0  0  0
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    9.8621    3.0407    1.8450 C   0  0  0  0  0
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   30.4546    9.6116   -1.0845 H   0  0  0  0  0
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   23.2109    9.2660   -1.3468 H   0  0  0  0  0
   23.4962    8.1882   -2.6992 H   0  0  0  0  0
   22.7971    9.9270   -4.3244 H   0  0  0  0  0
   22.5902   11.1069   -3.0193 H   0  0  0  0  0
   21.0311    9.1364   -2.1399 H   0  0  0  0  0
   19.4390    7.9690   -1.9879 H   0  0  0  0  0
   17.2283    7.3765   -1.1961 H   0  0  0  0  0
   15.4715   10.3048   -3.8233 H   0  0  0  0  0
   17.7236   10.9968   -4.5501 H   0  0  0  0  0
   14.1699    9.3144   -2.0326 H   0  0  0  0  0
   14.8675    8.2506   -0.8358 H   0  0  0  0  0
   12.0761    7.6232   -2.9279 H   0  0  0  0  0
   12.5427    7.8475   -1.2502 H   0  0  0  0  0
   11.1457    5.8480   -1.4566 H   0  0  0  0  0
   12.1681    5.1889   -2.6946 H   0  0  0  0  0
   14.8927    5.9525   -0.2455 H   0  0  0  0  0
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   12.6407    6.5168    0.7166 H   0  0  0  0  0
   13.4484    5.1219    1.3128 H   0  0  0  0  0
    9.5606    4.8138    3.0795 H   0  0  0  0  0
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    6.5064    1.8633    3.5240 H   0  0  0  0  0
    7.6414    0.4293    1.8720 H   0  0  0  0  0
   11.3244   -0.1332   -0.2355 H   0  0  0  0  0
   15.2254    2.7668    2.7962 H   0  0  0  0  0
   15.3934    0.4655    1.8380 H   0  0  0  0  0
   13.4167   -0.4646    0.6742 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL69458

>  <PubChem CID>
15050949

>  <Formula>
C35H43N7O5

>  <Molecular Weight>
641.773000

>  <IUPAC Name>
tert-butyl N-[4-[[4-[[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]methyl]benzoyl]amino]butyl]carbamate

>  <XlogP>
2.300

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)(C)OC(=O)NCCCCNC(=O)C1=CC=C(C=C1)CN2CCN(CC2)CC(=O)N3C4=CC=CC=C4C(=O)NC5=C3N=CC=C5

>  <Isomeric SMILES>
CC(C)(C)OC(=O)NCCCCNC(=O)C1=CC=C(C=C1)CN2CCN(CC2)CC(=O)N3C4=CC=CC=C4C(=O)NC5=C3N=CC=C5

>  <InChI Std. ID>
InChI=1S/C35H43N7O5/c1-35(2,3)47-34(46)38-17-7-6-16-37-32(44)26-14-12-25(13-15-26)23-40-19-21-41(22-20-40)24-30(43)42-29-11-5-4-9-27(29)33(45)39-28-10-8-18-36-31(28)42/h4-5,8-15,18H,6-7,16-17,19-24H2,1-3H3,(H,37,44)(H,38,46)(H,39,45)

>  <InChI Key>
BPJFLYYIRYPSDC-UHFFFAOYSA-N

