
 CHEMBL557817

 66 71  0  0  0  0  0  0  0  0999 V2000
    2.5509    1.0454    4.9542 C   0  0  0  0  0
    3.4989   -0.1348    4.8243 C   0  0  0  0  0
    4.8895    0.2628    4.9837 N   0  0  0  0  0
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    8.8027    2.2292    1.5700 N   0  0  0  0  0
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    7.9285    2.3974   -0.5951 O   0  0  0  0  0
   10.1670    3.2245   -0.1645 C   0  0  0  0  0
   11.1532    2.3011   -0.7911 N   0  0  0  0  0
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   16.2106   -0.4916    2.2640 C   0  0  0  0  0
   14.8710   -0.0622    2.4573 O   0  0  0  0  0
   14.1504    0.4802    1.4475 C   0  0  0  0  0
   13.2127    1.2095    1.7567 O   0  0  0  0  0
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   17.1382   -1.8834   -1.6741 C   0  0  0  0  0
   15.9850   -1.1242   -1.4422 C   0  0  0  0  0
   18.7721   -2.1641    1.9258 Cl  0  0  0  0  0
    6.8460    0.7732    5.9294 C   0  0  0  0  0
    7.7494    0.9265    7.0031 C   0  0  0  0  0
    7.3387    0.6205    8.3040 C   0  0  0  0  0
    6.0465    0.1678    8.5463 C   0  0  0  0  0
    5.1331    0.0059    7.5001 C   0  0  0  0  0
    5.5555    0.3125    6.1948 C   0  0  0  0  0
    1.5130    0.7123    4.8589 H   0  0  0  0  0
    2.7420    1.7929    4.1770 H   0  0  0  0  0
    2.6627    1.5399    5.9251 H   0  0  0  0  0
    3.3886   -0.6157    3.8470 H   0  0  0  0  0
    3.2731   -0.8970    5.5773 H   0  0  0  0  0
    8.9158    1.7723    4.1363 H   0  0  0  0  0
    6.3174    1.4121    0.7048 H   0  0  0  0  0
    4.5311    0.5391    2.1247 H   0  0  0  0  0
    9.6549    2.4002    2.0917 H   0  0  0  0  0
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    9.9446    4.0391   -0.8643 H   0  0  0  0  0
   10.1206    0.4972   -0.4759 H   0  0  0  0  0
   11.1776    0.9369    0.8432 H   0  0  0  0  0
   12.1267   -0.9581   -0.3520 H   0  0  0  0  0
   11.7920   -0.2015   -1.8956 H   0  0  0  0  0
   13.9281    0.1167   -1.8856 H   0  0  0  0  0
   14.5787    2.4906   -1.0174 H   0  0  0  0  0
   13.4960    2.1885   -2.3622 H   0  0  0  0  0
   12.7259    3.0669    0.4261 H   0  0  0  0  0
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    8.7585    1.2849    6.8229 H   0  0  0  0  0
    8.0349    0.7417    9.1299 H   0  0  0  0  0
    5.7398   -0.0618    9.5642 H   0  0  0  0  0
    4.1266   -0.3431    7.7060 H   0  0  0  0  0
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  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
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  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6 43  1  0  0  0
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  7 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL557817

>  <PubChem CID>
10437616

>  <Formula>
C29H29ClN4O3

>  <Molecular Weight>
517.026000

>  <IUPAC Name>
2-[4-(5-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(9-ethylcarbazol-3-yl)acetamide

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN1C2=C(C=C(C=C2)NC(=O)CN3CCC(CC3)N4C5=C(COC4=O)C(=CC=C5)Cl)C6=CC=CC=C61

>  <Isomeric SMILES>
CCN1C2=C(C=C(C=C2)NC(=O)CN3CCC(CC3)N4C5=C(COC4=O)C(=CC=C5)Cl)C6=CC=CC=C61

>  <InChI Std. ID>
InChI=1S/C29H29ClN4O3/c1-2-33-25-8-4-3-6-21(25)22-16-19(10-11-26(22)33)31-28(35)17-32-14-12-20(13-15-32)34-27-9-5-7-24(30)23(27)18-37-29(34)36/h3-11,16,20H,2,12-15,17-18H2,1H3,(H,31,35)

>  <InChI Key>
IVDLVHMOXUAYGO-UHFFFAOYSA-N

