
 CHEMBL504032

 84 90  0  0  0  0  0  0  0  0999 V2000
    1.8372   -1.1434   -0.9311 C   0  0  0  0  0
    3.1905   -1.6794   -0.4430 C   0  0  0  0  0
    3.6301   -2.8174   -1.3740 C   0  0  0  0  0
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    2.5691   -1.5806    5.9728 N   0  0  0  0  0
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    1.4169   -0.4178   -0.2279 H   0  0  0  0  0
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    6.7133   -1.9751    1.4663 H   0  0  0  0  0
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    4.7855   -3.0558    5.4476 H   0  0  0  0  0
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    1.1323   -3.5408    8.1715 H   0  0  0  0  0
    3.6366   -2.6457    7.4810 H   0  0  0  0  0
    2.6323   -3.6536    6.3933 H   0  0  0  0  0
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    3.2496   -1.8510   11.9867 H   0  0  0  0  0
    1.5422   -1.3380   11.9052 H   0  0  0  0  0
    3.6913    1.7312   -2.3195 H   0  0  0  0  0
    2.8831    4.0502   -2.6090 H   0  0  0  0  0
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    0.7093    9.7176    0.7397 H   0  0  0  0  0
    2.0335    8.6534    1.2828 H   0  0  0  0  0
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    1.5693    8.2797   -1.0978 H   0  0  0  0  0
   -1.9852    8.0896    3.6078 H   0  0  0  0  0
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    1.6637   10.9985    5.2704 H   0  0  0  0  0
    1.9479    9.8045    3.1450 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL504032

>  <PubChem CID>
136233383

>  <Formula>
C35H38FN7O3

>  <Molecular Weight>
623.733000

>  <IUPAC Name>
N-[1-[11-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-oxo-7-propan-2-yl-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-2-yl]pyrrolidin-3-yl]acetamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)C1C(=O)NC2=C(C=C(C=C2)N3CCC(C3)NC(=O)C)C4=NC5=C(N14)C=CC(=C5)C(=O)N6CCN(CC6)C7=CC=C(C=C7)F

>  <Isomeric SMILES>
CC(C)C1C(=O)NC2=C(C=C(C=C2)N3CCC(C3)NC(=O)C)C4=NC5=C(N14)C=CC(=C5)C(=O)N6CCN(CC6)C7=CC=C(C=C7)F

>  <InChI Std. ID>
InChI=1S/C35H38FN7O3/c1-21(2)32-34(45)39-29-10-9-27(42-13-12-25(20-42)37-22(3)44)19-28(29)33-38-30-18-23(4-11-31(30)43(32)33)35(46)41-16-14-40(15-17-41)26-7-5-24(36)6-8-26/h4-11,18-19,21,25,32H,12-17,20H2,1-3H3,(H,37,44)(H,39,45)

>  <InChI Key>
UMYJGHFCRBPRBH-UHFFFAOYSA-N

