
 CHEMBL610028

 70 76  0  0  0  0  0  0  0  0999 V2000
    5.0698   -2.8264    2.7452 C   0  0  0  0  0
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   11.1317    3.7358   -0.3002 H   0  0  0  0  0
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    9.8676    4.7541    1.2293 H   0  0  0  0  0
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    8.4640    3.0375   -2.5874 H   0  0  0  0  0
    8.4866    4.1205   -5.1163 H   0  0  0  0  0
    5.6932    2.9841   -4.4034 H   0  0  0  0  0
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    4.6832    1.0691   -8.6765 H   0  0  0  0  0
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    9.3393   -0.9691   -0.1844 H   0  0  0  0  0
  1  2  3  0  0  0
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M  END

>  <Chemical Name>
CHEMBL610028

>  <PubChem CID>
10098865

>  <Formula>
C32H31ClN2O4

>  <Molecular Weight>
543.060000

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

>  <XlogP>
5.100

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C#CCOC1=C2C3=C(CC4C5(C3(CCN4CC6CC6)C(O2)C(=O)CC5)NC(=O)C=CC7=CC=C(C=C7)Cl)C=C1

>  <Isomeric SMILES>
C#CCOC1=C2C3=C(C[C@@H]4[C@]5([C@]3(CCN4CC6CC6)[C@@H](O2)C(=O)CC5)NC(=O)/C=C/C7=CC=C(C=C7)Cl)C=C1

>  <InChI Std. ID>
InChI=1S/C32H31ClN2O4/c1-2-17-38-25-11-8-22-18-26-32(34-27(37)12-7-20-5-9-23(33)10-6-20)14-13-24(36)30-31(32,28(22)29(25)39-30)15-16-35(26)19-21-3-4-21/h1,5-12,21,26,30H,3-4,13-19H2,(H,34,37)/b12-7+/t26-,30+,31+,32-/m1/s1

>  <InChI Key>
BGPVJFXENKTUOS-VKQIGKSZSA-N

