
 CHEMBL345208

 65 71  0  0  0  0  0  0  0  0999 V2000
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    4.3439    4.6281    1.1116 H   0  0  0  0  0
    6.0626    3.7016   -0.3020 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL345208

>  <PubChem CID>
44369628

>  <Formula>
C28H30N2O4S

>  <Molecular Weight>
490.618000

>  <IUPAC Name>
(4aS,7R,7aR)-3-(cyclopropylmethyl)-7-[(2-isothiocyanatophenyl)methoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

>  <XlogP>
3.100

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC1CN2CCC34C5C(CCC3(C2CC6=C4C(=C(C=C6)O)O5)O)OCC7=CC=CC=C7N=C=S

>  <Isomeric SMILES>
C1C[C@]2(C3CC4=C5C2(CCN3CC6CC6)[C@H]([C@@H]1OCC7=CC=CC=C7N=C=S)OC5=C(C=C4)O)O

>  <InChI Std. ID>
InChI=1S/C28H30N2O4S/c31-21-8-7-18-13-23-28(32)10-9-22(33-15-19-3-1-2-4-20(19)29-16-35)26-27(28,24(18)25(21)34-26)11-12-30(23)14-17-5-6-17/h1-4,7-8,17,22-23,26,31-32H,5-6,9-15H2/t22-,23?,26+,27?,28-/m1/s1

>  <InChI Key>
ASQKMNDCAVTNOQ-OWGJQLEISA-N

