
 CHEMBL2397017

 66 73  0  0  0  0  0  0  0  0999 V2000
    0.1081   -1.4041    0.3189 C   0  0  0  0  0
    0.0008   -0.1780    1.1790 C   0  0  0  0  0
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    3.7073    9.2952    5.1465 C   0  0  0  0  0
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    3.2168    6.7444    6.1678 C   0  0  0  0  0
    2.9821    5.4529    6.6593 C   0  0  0  0  0
    3.0471    4.3635    5.7979 C   0  0  0  0  0
    0.1536   -2.3695    0.8099 H   0  0  0  0  0
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   -0.6183    0.6356    0.8195 H   0  0  0  0  0
    2.1317   -0.8655    1.0419 H   0  0  0  0  0
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    2.0565   -0.3911   -1.4796 H   0  0  0  0  0
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    3.6310    1.0735   -2.3733 H   0  0  0  0  0
    5.4153    2.1824   -1.3433 H   0  0  0  0  0
    4.6606    3.3589   -2.3809 H   0  0  0  0  0
    5.3341    5.3526    0.8535 H   0  0  0  0  0
    6.6418    3.4832    2.2695 H   0  0  0  0  0
    7.4066    2.2288    1.2856 H   0  0  0  0  0
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    5.1566    1.5795    2.3167 H   0  0  0  0  0
    2.3329    1.6197    1.5765 H   0  0  0  0  0
    0.6262    2.7713   -0.1100 H   0  0  0  0  0
    1.0880    3.5922    1.3697 H   0  0  0  0  0
    0.9463    7.3838   -1.9036 H   0  0  0  0  0
   -0.0194    5.4098   -0.7401 H   0  0  0  0  0
    4.4637    7.7550   -2.3076 H   0  0  0  0  0
    3.6658    4.8712    2.0701 H   0  0  0  0  0
    3.9701    8.3095    3.2542 H   0  0  0  0  0
    3.9026   10.2839    4.7376 H   0  0  0  0  0
    3.3927   10.0093    7.1526 H   0  0  0  0  0
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    2.7579    5.2898    7.7103 H   0  0  0  0  0
    2.8840    3.3530    6.1581 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
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  4  5  1  0  0  0
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  5  6  1  0  0  0
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  6 45  1  0  0  0
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 37 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2397017

>  <PubChem CID>
71681077

>  <Formula>
C30H29N3O4

>  <Molecular Weight>
495.579000

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

>  <XlogP>
4.200

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC1CN2CCC34C5C(=O)CCC3(C2CC6=C4C(=C(C=C6)O)O5)NC(=O)C7=NC8=CC=CC=C8C=C7

>  <Isomeric SMILES>
C1CC1CN2CC[C@]34[C@@H]5C(=O)CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)NC(=O)C7=NC8=CC=CC=C8C=C7

>  <InChI Std. ID>
InChI=1S/C30H29N3O4/c34-22-10-8-19-15-24-30(32-28(36)21-9-7-18-3-1-2-4-20(18)31-21)12-11-23(35)27-29(30,25(19)26(22)37-27)13-14-33(24)16-17-5-6-17/h1-4,7-10,17,24,27,34H,5-6,11-16H2,(H,32,36)/t24-,27+,29+,30-/m1/s1

>  <InChI Key>
ABLVJJLALUMAFD-BJXGRRSKSA-N

