
 CHEMBL3416877

 46 50  0  0  0  0  0  0  0  0999 V2000
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    2.4569   -0.6459    1.2605 C   0  0  0  0  0
    2.8341    0.6062    0.6093 N   0  0  0  0  0
    1.8221    1.2211   -0.2491 C   0  0  0  0  0
    1.1949    0.2284   -1.2260 C   0  0  0  0  0
    0.6607   -1.0184   -0.4982 C   0  0  0  0  0
    0.0760   -2.0582   -1.4350 C   0  0  0  0  0
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    0.1320   -3.4631   -3.4220 C   0  0  0  0  0
   -0.9837   -4.1641   -2.9711 C   0  0  0  0  0
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   -1.0442   -2.7691   -1.0064 C   0  0  0  0  0
   -1.6346   -2.4282    0.2025 N   0  0  0  0  0
   -1.3166   -1.3195    0.9283 C   0  0  0  0  0
   -1.9302   -1.0292    1.9486 O   0  0  0  0  0
   -0.3307   -0.5285    0.4423 O   0  0  0  0  0
    3.9073    1.4220    1.0114 C   0  0  0  0  0
    4.1847    2.4530    0.3986 O   0  0  0  0  0
    4.7241    1.0249    2.1631 C   0  0  0  0  0
    4.2839    0.5558    3.3910 C   0  0  0  0  0
    5.3719    0.3188    4.1875 N   0  0  0  0  0
    6.5241    0.6906    3.5382 C   0  0  0  0  0
    6.1505    1.1616    2.2780 C   0  0  0  0  0
    7.1613    1.6431    1.4172 C   0  0  0  0  0
    8.4965    1.6325    1.8395 C   0  0  0  0  0
    8.8307    1.1427    3.0982 C   0  0  0  0  0
    7.8551    0.6604    3.9750 C   0  0  0  0  0
   10.4813    1.1352    3.5938 Cl  0  0  0  0  0
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    3.3374   -1.1292    1.6917 H   0  0  0  0  0
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    1.0608    1.6549    0.4104 H   0  0  0  0  0
    1.9560   -0.0432   -1.9668 H   0  0  0  0  0
    0.3823    0.7322   -1.7645 H   0  0  0  0  0
    1.5573   -1.9218   -3.0231 H   0  0  0  0  0
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    3.2874    0.3760    3.7710 H   0  0  0  0  0
    5.3361   -0.0389    5.1327 H   0  0  0  0  0
    6.9031    2.0345    0.4359 H   0  0  0  0  0
    9.2670    2.0144    1.1749 H   0  0  0  0  0
    8.1192    0.2873    4.9587 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3 17  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6 16  1  0  0  0
  6  7  1  0  0  0
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  7 12  1  0  0  0
  8  9  1  0  0  0
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  9 10  2  0  0  0
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 12 13  1  0  0  0
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 21 22  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3416877

>  <PubChem CID>
17757748

>  <Formula>
C21H18ClN3O3

>  <Molecular Weight>
395.843000

>  <IUPAC Name>
1'-(6-chloro-1H-indole-3-carbonyl)spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCC12C3=CC=CC=C3NC(=O)O2)C(=O)C4=CNC5=C4C=CC(=C5)Cl

>  <Isomeric SMILES>
C1CN(CCC12C3=CC=CC=C3NC(=O)O2)C(=O)C4=CNC5=C4C=CC(=C5)Cl

>  <InChI Std. ID>
InChI=1S/C21H18ClN3O3/c22-13-5-6-14-15(12-23-18(14)11-13)19(26)25-9-7-21(8-10-25)16-3-1-2-4-17(16)24-20(27)28-21/h1-6,11-12,23H,7-10H2,(H,24,27)

>  <InChI Key>
BPVSBZYRICTGIY-UHFFFAOYSA-N

