
 CHEMBL504032

 84 90  0  0  0  0  0  0  0  0999 V2000
    1.8414   -1.0643   -1.0009 C   0  0  0  0  0
    3.1715   -1.6492   -0.5006 C   0  0  0  0  0
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    2.1819   -1.8879    5.6700 N   0  0  0  0  0
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    1.4331   -0.3322   -0.2978 H   0  0  0  0  0
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    6.6607   -2.0022    1.5044 H   0  0  0  0  0
    2.1606    0.0293    3.8132 H   0  0  0  0  0
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    6.0130   -3.0222    3.4484 H   0  0  0  0  0
    0.4983   -1.6037    4.3547 H   0  0  0  0  0
    0.5758   -0.5306    5.7764 H   0  0  0  0  0
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   -0.2445   -3.4377    5.5593 H   0  0  0  0  0
    0.6428   -3.9879    7.7124 H   0  0  0  0  0
    3.0961   -2.8745    7.3277 H   0  0  0  0  0
    2.3828   -3.9561    6.0896 H   0  0  0  0  0
    0.8562   -1.0600    8.2117 H   0  0  0  0  0
    0.2429   -0.9020   10.7717 H   0  0  0  0  0
    1.9344   -0.4813   10.3644 H   0  0  0  0  0
    1.5871   -1.6499   11.6618 H   0  0  0  0  0
    4.2054    1.8890   -2.2526 H   0  0  0  0  0
    3.3407    4.1879   -2.5746 H   0  0  0  0  0
    2.0337    4.3388    1.5447 H   0  0  0  0  0
    0.8608    4.0228   -2.5208 H   0  0  0  0  0
    0.5331    5.2771   -3.7217 H   0  0  0  0  0
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    0.8454    7.6300   -3.1894 H   0  0  0  0  0
    1.5047    8.1097   -1.6189 H   0  0  0  0  0
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   -5.0912    7.4701    0.5221 H   0  0  0  0  0
   -5.8509    5.6686   -3.2849 H   0  0  0  0  0
   -3.4222    5.6747   -3.7817 H   0  0  0  0  0
  1  2  1  0  0  0
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  5  6  2  0  0  0
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  8 13  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL504032

>  <PubChem CID>
136036258

>  <Formula>
C35H38FN7O3

>  <Molecular Weight>
623.733000

>  <IUPAC Name>
N-[1-[(7S)-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)[C@H]1C(=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)/t25?,32-/m0/s1

>  <InChI Key>
UMYJGHFCRBPRBH-WYYRYWFOSA-N

