
 CHEMBL2419124

 68 75  0  0  0  0  0  0  0  0999 V2000
    1.0726   -0.6664    6.6116 C   0  0  0  0  0
   -0.3452   -0.4022    6.1906 C   0  0  0  0  0
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    0.8297    1.1291    1.9848 C   0  0  0  0  0
    1.0037    2.2943    1.0023 C   0  0  0  0  0
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    2.6067    7.9364    0.4280 O   0  0  0  0  0
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    3.3954   -2.6856   -2.9327 C   0  0  0  0  0
    3.2936   -2.1924   -1.6171 C   0  0  0  0  0
    3.5172   -0.9159   -1.2376 N   0  0  0  0  0
    2.8538   -3.1872   -0.2782 Cl  0  0  0  0  0
    1.3654   -0.4054    7.6225 H   0  0  0  0  0
    1.5594   -1.5559    6.2275 H   0  0  0  0  0
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   -0.8198   -1.1115    5.5230 H   0  0  0  0  0
    0.8585    1.4613    6.0678 H   0  0  0  0  0
    0.8296   -0.5826    3.8154 H   0  0  0  0  0
    2.3288    0.2434    4.2158 H   0  0  0  0  0
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    1.6165    0.3955    1.7727 H   0  0  0  0  0
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    0.0283    2.7840    0.8742 H   0  0  0  0  0
    2.5020    3.4941   -0.7337 H   0  0  0  0  0
    5.0805    3.3569   -0.3630 H   0  0  0  0  0
    5.3631    3.4613    2.0024 H   0  0  0  0  0
    5.7142    1.8080    1.5442 H   0  0  0  0  0
    3.4987    1.0406    2.2880 H   0  0  0  0  0
    4.3500    1.8559    3.5856 H   0  0  0  0  0
    1.8983    2.7348    4.7466 H   0  0  0  0  0
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    0.7282    8.3805    2.1948 H   0  0  0  0  0
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    3.2717    7.4661   -0.1107 H   0  0  0  0  0
    2.9095    4.9317    3.4878 H   0  0  0  0  0
    3.8850    0.7010    0.1062 H   0  0  0  0  0
    4.2772    0.3297   -4.3004 H   0  0  0  0  0
    4.1698   -1.4519   -6.0361 H   0  0  0  0  0
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    3.1134   -5.4561   -4.9385 H   0  0  0  0  0
    2.8815   -4.7797   -2.5911 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  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
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
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  5 14  1  0  0  0
  5  6  1  0  0  0
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 36 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2419124

>  <PubChem CID>
72164179

>  <Formula>
C30H30ClN3O4

>  <Molecular Weight>
532.037000

>  <IUPAC Name>
N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl]-1-chloroisoquinoline-3-carboxamide

>  <XlogP>
2.800

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

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

>  <Isomeric SMILES>
C1C[C@]2([C@H]3CC4=C5[C@@]2(CCN3CC6CC6)[C@H]([C@H]1NC(=O)C7=CC8=CC=CC=C8C(=N7)Cl)OC5=C(C=C4)O)O

>  <InChI Std. ID>
InChI=1S/C30H30ClN3O4/c31-27-19-4-2-1-3-17(19)13-21(32-27)28(36)33-20-9-10-30(37)23-14-18-7-8-22(35)25-24(18)29(30,26(20)38-25)11-12-34(23)15-16-5-6-16/h1-4,7-8,13,16,20,23,26,35,37H,5-6,9-12,14-15H2,(H,33,36)/t20-,23+,26-,29-,30+/m0/s1

>  <InChI Key>
AVWCTYGZQSFPNB-XKXSCJQESA-N

