
 CHEMBL413258

 71 77  0  0  0  0  0  0  0  0999 V2000
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    6.2487    6.9187    1.5036 H   0  0  0  0  0
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    0.4311    2.8312   -6.9058 H   0  0  0  0  0
  1  2  1  0  0  0
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M  CHG  2  38   1  40  -1
M  END

>  <Chemical Name>
CHEMBL413258

>  <PubChem CID>
44337243

>  <Formula>
C31H31N3O6

>  <Molecular Weight>
541.604000

>  <IUPAC Name>
(E)-N-[(4aS,7aR)-3-(cyclopropylmethyl)-9-methoxy-7a-methyl-7-oxo-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a-yl]-3-(4-nitrophenyl)prop-2-enamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC12C(=O)C=CC3(C14CCN(C3CC5=C4C(=C(C=C5)OC)O2)CC6CC6)NC(=O)C=CC7=CC=C(C=C7)[N+](=O)[O-]

>  <Isomeric SMILES>
C[C@]12C(=O)C=C[C@@]3(C14CCN(C3CC5=C4C(=C(C=C5)OC)O2)CC6CC6)NC(=O)/C=C/C7=CC=C(C=C7)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C31H31N3O6/c1-29-25(35)13-14-31(32-26(36)12-7-19-5-9-22(10-6-19)34(37)38)24-17-21-8-11-23(39-2)28(40-29)27(21)30(29,31)15-16-33(24)18-20-3-4-20/h5-14,20,24H,3-4,15-18H2,1-2H3,(H,32,36)/b12-7+/t24?,29-,30?,31+/m0/s1

>  <InChI Key>
AKKJUDSRXGKWBT-BLGOHELNSA-N

