
 CHEMBL3732603

 61 65  0  0  0  0  0  0  0  0999 V2000
    1.0565    1.2449    0.3694 C   0  0  0  0  0
   -0.4527    1.5276    0.2261 C   0  0  0  0  0
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   -0.6720   -2.8203    3.9135 C   0  0  0  0  0
    0.7324   -2.4679    0.9417 O   0  0  0  0  0
    1.8478   -3.1009    1.4051 C   0  0  0  0  0
    2.7317   -2.5651    2.0649 O   0  0  0  0  0
    1.8817   -4.4506    1.1906 N   0  0  0  0  0
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    1.2336   -6.6557    0.5328 C   0  0  0  0  0
   -0.8801   -5.2054   -2.8356 N   0  0  0  0  0
   -1.0207   -5.9908   -3.7839 O   0  0  0  0  0
   -1.2625   -4.0272   -2.8324 O   0  0  0  0  0
    1.4032    1.5184    1.3733 H   0  0  0  0  0
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    2.3846   -0.4645    0.0422 H   0  0  0  0  0
    1.1793   -0.8602    2.1973 H   0  0  0  0  0
   -0.6932    0.2369    2.2207 H   0  0  0  0  0
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   -1.4432   -4.2719    1.7960 H   0  0  0  0  0
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    0.3863   -3.7370   -1.0005 H   0  0  0  0  0
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    1.7922   -7.0526    1.3793 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 22  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 16  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
 10 11  2  0  0  0
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 30 31  2  0  0  0
 30 60  1  0  0  0
 31 61  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
M  CHG  2  32   1  34  -1
M  END

>  <Chemical Name>
CHEMBL3732603

>  <PubChem CID>
11503486

>  <Formula>
C27H27N3O4

>  <Molecular Weight>
457.530000

>  <IUPAC Name>
[(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] N-(3-nitrophenyl)carbamate

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN2CCC1C(C2C(C3=CC=CC=C3)C4=CC=CC=C4)OC(=O)NC5=CC(=CC=C5)[N+](=O)[O-]

>  <Isomeric SMILES>
C1CN2CCC1[C@H](C2C(C3=CC=CC=C3)C4=CC=CC=C4)OC(=O)NC5=CC(=CC=C5)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C27H27N3O4/c31-27(28-22-12-7-13-23(18-22)30(32)33)34-26-21-14-16-29(17-15-21)25(26)24(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,18,21,24-26H,14-17H2,(H,28,31)/t25?,26-/m1/s1

>  <InChI Key>
GKPYSHUAQDVIOU-FXDYGKIASA-N

