
 CHEMBL516085

 65 72  0  0  0  0  0  0  0  0999 V2000
    1.6137   -3.0427   -1.8454 C   0  0  0  0  0
    2.9147   -2.3952   -2.2229 C   0  0  0  0  0
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    6.9296    3.4963    0.0846 O   0  0  0  0  0
    5.8045    1.9270    1.5478 C   0  0  0  0  0
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    2.6218    7.5446   -0.5703 O   0  0  0  0  0
    4.3619    5.1825   -0.1958 O   0  0  0  0  0
    3.0719    2.6184    2.4921 O   0  0  0  0  0
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    2.4981    2.4487    6.0552 C   0  0  0  0  0
    2.5947    3.3381    7.1335 C   0  0  0  0  0
    2.3196    2.9392    8.4514 C   0  0  0  0  0
    2.4280    3.8475    9.5073 C   0  0  0  0  0
    2.8094    5.1645    9.2617 C   0  0  0  0  0
    3.0860    5.5781    7.9589 C   0  0  0  0  0
    2.9835    4.6717    6.8895 C   0  0  0  0  0
    3.2576    5.0325    5.5698 C   0  0  0  0  0
    3.1822    4.1893    4.5165 N   0  0  0  0  0
    1.0190   -3.4811   -2.6392 H   0  0  0  0  0
    1.5640   -3.5831   -0.9069 H   0  0  0  0  0
    3.2005   -2.3943   -3.2682 H   0  0  0  0  0
    3.7484   -2.5106   -1.5387 H   0  0  0  0  0
    1.1897   -0.9966   -2.5685 H   0  0  0  0  0
    2.5194   -1.2609    0.1692 H   0  0  0  0  0
    0.7799   -1.0112   -0.0148 H   0  0  0  0  0
    2.7693    0.9070   -2.5073 H   0  0  0  0  0
    3.8923    0.2541   -1.3556 H   0  0  0  0  0
    4.7547    2.3099   -1.5347 H   0  0  0  0  0
    3.2597    3.0498   -2.0365 H   0  0  0  0  0
    4.4843    4.3230    1.6193 H   0  0  0  0  0
    5.8584    2.2825    2.5830 H   0  0  0  0  0
    6.6874    1.3044    1.3652 H   0  0  0  0  0
    4.6922    0.4259    0.4860 H   0  0  0  0  0
    4.4531    0.3796    2.2031 H   0  0  0  0  0
    1.5933    0.5150    1.4769 H   0  0  0  0  0
   -0.1123    1.9525    0.0920 H   0  0  0  0  0
    0.3207    2.4076    1.7382 H   0  0  0  0  0
    0.0858    6.9334   -0.2850 H   0  0  0  0  0
   -0.8284    4.6889    0.2699 H   0  0  0  0  0
    3.5926    7.4537   -0.6145 H   0  0  0  0  0
    2.2052    1.4138    6.2060 H   0  0  0  0  0
    2.0202    1.9158    8.6686 H   0  0  0  0  0
    2.2140    3.5258   10.5237 H   0  0  0  0  0
    2.8925    5.8697   10.0853 H   0  0  0  0  0
    3.3840    6.6098    7.7833 H   0  0  0  0  0
    3.5601    6.0456    5.3144 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
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  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
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  4  5  1  0  0  0
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  4 44  1  0  0  0
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  5  6  1  0  0  0
  6  7  1  0  0  0
  6 45  1  0  0  0
  6 46  1  0  0  0
  7  8  1  0  0  0
  7 47  1  0  0  0
  7 48  1  0  0  0
  8 14  1  0  0  0
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  8 18  1  0  0  0
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  9 10  1  0  0  0
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 36 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL516085

>  <PubChem CID>
44582198

>  <Formula>
C30H28N2O5

>  <Molecular Weight>
496.563000

>  <IUPAC Name>
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a-yl] isoquinoline-3-carboxylate

>  <XlogP>
4.700

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC1CN2CCC34C5C(=O)CCC3(C2CC6=C4C(=C(C=C6)O)O5)OC(=O)C7=CC8=CC=CC=C8C=N7

>  <Isomeric SMILES>
C1CC1CN2CC[C@]34[C@@H]5C(=O)CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)OC(=O)C7=CC8=CC=CC=C8C=N7

>  <InChI Std. ID>
InChI=1S/C30H28N2O5/c33-22-8-7-19-14-24-30(37-28(35)21-13-18-3-1-2-4-20(18)15-31-21)10-9-23(34)27-29(30,25(19)26(22)36-27)11-12-32(24)16-17-5-6-17/h1-4,7-8,13,15,17,24,27,33H,5-6,9-12,14,16H2/t24-,27+,29+,30-/m1/s1

>  <InChI Key>
AKIHQQGZUGZPDK-BJXGRRSKSA-N

