
 CHEMBL329744

 75 78  0  0  0  0  0  0  0  0999 V2000
    0.4201    0.9768    1.5244 C   0  0  0  0  0
    1.8841    0.7189    1.1999 C   0  0  0  0  0
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   10.7160   -0.9183    1.0354 C   0  0  0  0  0
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    9.2882    0.7485    1.9795 N   0  0  0  0  0
   11.6174    0.7437    2.6719 C   0  0  0  0  0
    9.7928   -2.5260   -0.6390 C   0  0  0  0  0
   -0.1154    0.0301    1.6454 H   0  0  0  0  0
   -0.0664    1.5433    0.7237 H   0  0  0  0  0
    0.3190    1.5444    2.4554 H   0  0  0  0  0
    1.9515    0.1208    0.2841 H   0  0  0  0  0
    2.3324    0.1304    2.0086 H   0  0  0  0  0
    2.5435    2.6369    1.9289 H   0  0  0  0  0
    2.2058    2.6007    0.1980 H   0  0  0  0  0
    4.2495    1.1876   -0.1645 H   0  0  0  0  0
    4.5601    1.2138    1.5679 H   0  0  0  0  0
    4.6808    3.7319    1.4931 H   0  0  0  0  0
    4.3329    3.6928   -0.1948 H   0  0  0  0  0
    8.2074    4.6063    1.9261 H   0  0  0  0  0
    8.8671    6.8986    1.8179 H   0  0  0  0  0
    8.0121    8.3848    0.0293 H   0  0  0  0  0
    6.5233    7.5044   -1.6725 H   0  0  0  0  0
    6.3652    1.9180   -2.9036 H   0  0  0  0  0
    4.9376    2.3467   -1.9893 H   0  0  0  0  0
    6.8018    1.4030   -0.7466 H   0  0  0  0  0
    5.2657    6.4104   -3.4757 H   0  0  0  0  0
    4.4354    6.8039   -1.9546 H   0  0  0  0  0
    2.4538    5.4770   -1.1603 H   0  0  0  0  0
    0.4213    4.2750   -1.8779 H   0  0  0  0  0
    2.1008    3.7970   -5.8167 H   0  0  0  0  0
    4.1088    4.9887   -5.1137 H   0  0  0  0  0
   -0.8831    1.7135   -5.1966 H   0  0  0  0  0
    0.8766    1.6029   -5.0564 H   0  0  0  0  0
    0.1116    2.7922   -6.1798 H   0  0  0  0  0
    8.2185    2.6227    1.4354 H   0  0  0  0  0
    6.0033    1.7700    4.4255 H   0  0  0  0  0
   11.6914   -1.3810    0.9513 H   0  0  0  0  0
   11.2363    1.4353    3.4303 H   0  0  0  0  0
   12.2883    1.2983    2.0081 H   0  0  0  0  0
   12.1847   -0.0402    3.1828 H   0  0  0  0  0
   10.5445   -2.2983   -1.4013 H   0  0  0  0  0
    8.8489   -2.7486   -1.1468 H   0  0  0  0  0
   10.1012   -3.4183   -0.0855 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL329744

>  <PubChem CID>
11307120

>  <Formula>
C30H36N4O5

>  <Molecular Weight>
532.641000

>  <IUPAC Name>
(2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-5-pentyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCCC1(C2=CC=CC=C2N(C(=O)CN1)CC3=CC=C(C=C3)OC)C(C(=O)O)OC4=NC(=CC(=N4)C)C

>  <Isomeric SMILES>
CCCCC[C@]1(C2=CC=CC=C2N(C(=O)CN1)CC3=CC=C(C=C3)OC)[C@@H](C(=O)O)OC4=NC(=CC(=N4)C)C

>  <InChI Std. ID>
InChI=1S/C30H36N4O5/c1-5-6-9-16-30(27(28(36)37)39-29-32-20(2)17-21(3)33-29)24-10-7-8-11-25(24)34(26(35)18-31-30)19-22-12-14-23(38-4)15-13-22/h7-8,10-15,17,27,31H,5-6,9,16,18-19H2,1-4H3,(H,36,37)/t27-,30+/m1/s1

>  <InChI Key>
AAKCZJIYTMOXJF-OFSOJUDTSA-N

