
 CHEMBL3704558

 60 64  0  0  0  0  0  0  0  0999 V2000
    6.5741   -1.3928    0.2091 C   0  0  0  0  0
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    2.7683    0.1817    2.0025 C   0  0  0  0  0
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    4.6072   -0.3122   -1.9104 N   0  0  0  0  0
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    4.2759    0.7951   -4.1506 C   0  0  0  0  0
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    3.6372   -0.2226   -6.3838 O   0  0  0  0  0
    4.1225   -1.2560   -4.2247 C   0  0  0  0  0
    4.0811   -2.4595   -4.3021 O   0  0  0  0  0
    4.3631    2.1078   -4.1608 N   0  0  0  0  0
    4.6517    3.0365   -5.1979 C   0  0  0  0  0
    4.9924    2.6783   -6.5021 C   0  0  0  0  0
    5.3838    3.6465   -7.4321 C   0  0  0  0  0
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    4.9830    5.4099   -5.8190 C   0  0  0  0  0
    4.6336    4.4147   -4.8793 C   0  0  0  0  0
    4.3029    4.7191   -3.5703 O   0  0  0  0  0
    5.0031    6.8430   -5.3992 C   0  0  0  0  0
    5.1319    7.0475   -4.1869 O   0  0  0  0  0
    4.8885    7.9001   -6.3059 N   0  0  0  0  0
    5.0822    9.2453   -5.7842 C   0  0  0  0  0
    4.2863    7.8348   -7.6307 C   0  0  0  0  0
    7.4864   -1.9567    0.4397 H   0  0  0  0  0
    6.1509   -1.0899    1.1707 H   0  0  0  0  0
    6.8782   -0.4956   -0.3382 H   0  0  0  0  0
    7.3138   -2.7567   -1.9591 H   0  0  0  0  0
    5.7506   -3.3658   -2.5613 H   0  0  0  0  0
    4.3603   -4.0948   -0.1730 H   0  0  0  0  0
    5.5228   -3.6951    1.1200 H   0  0  0  0  0
    3.7705   -2.2218   -1.7471 H   0  0  0  0  0
    2.0433   -2.8489   -0.3555 H   0  0  0  0  0
    2.9511    1.0143    2.6727 H   0  0  0  0  0
    4.4701    0.5793    0.7753 H   0  0  0  0  0
   -0.0031   -2.4057    3.7709 H   0  0  0  0  0
   -1.0737   -1.3780    2.7846 H   0  0  0  0  0
    4.7727    0.5244   -1.3558 H   0  0  0  0  0
    4.3421    2.6324   -3.2798 H   0  0  0  0  0
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    5.7714    9.2474   -4.9347 H   0  0  0  0  0
    4.1128    9.6337   -5.4567 H   0  0  0  0  0
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    3.8562    6.8594   -7.8545 H   0  0  0  0  0
    5.0529    8.0914   -8.3689 H   0  0  0  0  0
    3.4779    8.5706   -7.6903 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  5  1  0  0  0
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  3  4  1  0  0  0
  3 39  1  0  0  0
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  5 41  1  0  0  0
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  6 16  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
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  9 15  1  0  0  0
  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3704558

>  <PubChem CID>
71525605

>  <Formula>
C25H25N3O7

>  <Molecular Weight>
479.489000

>  <IUPAC Name>
3-[[2-[[1,3-benzodioxol-5-yl-(3-methyloxetan-3-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1(COC1)C(C2=CC3=C(C=C2)OCO3)NC4=C(C(=O)C4=O)NC5=CC=CC(=C5O)C(=O)N(C)C

>  <Isomeric SMILES>
CC1(COC1)C(C2=CC3=C(C=C2)OCO3)NC4=C(C(=O)C4=O)NC5=CC=CC(=C5O)C(=O)N(C)C

>  <InChI Std. ID>
InChI=1S/C25H25N3O7/c1-25(10-33-11-25)23(13-7-8-16-17(9-13)35-12-34-16)27-19-18(21(30)22(19)31)26-15-6-4-5-14(20(15)29)24(32)28(2)3/h4-9,23,26-27,29H,10-12H2,1-3H3

>  <InChI Key>
AERTYNHXIVQLQD-UHFFFAOYSA-N

