
 CHEMBL369938

 77 82  0  0  0  0  0  0  0  0999 V2000
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    7.9997   -4.4262    2.4992 H   0  0  0  0  0
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   -5.2423    8.2690   -0.9099 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL369938

>  <PubChem CID>
44402346

>  <Formula>
C31H38N4O4

>  <Molecular Weight>
530.669000

>  <IUPAC Name>
benzyl N-[3-[[(1S,15R,18S,19R)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carbonyl]amino]propyl]carbamate

>  <XlogP>
3.900

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(C(C2C1CN3CCC4=C(C3C2)NC5=CC=CC=C45)C(=O)NCCCNC(=O)OCC6=CC=CC=C6)O

>  <Isomeric SMILES>
C1C[C@@H]([C@@H](C2[C@@H]1CN3CCC4=C([C@@H]3C2)NC5=CC=CC=C45)C(=O)NCCCNC(=O)OCC6=CC=CC=C6)O

>  <InChI Std. ID>
InChI=1S/C31H38N4O4/c36-27-12-11-21-18-35-16-13-23-22-9-4-5-10-25(22)34-29(23)26(35)17-24(21)28(27)30(37)32-14-6-15-33-31(38)39-19-20-7-2-1-3-8-20/h1-5,7-10,21,24,26-28,34,36H,6,11-19H2,(H,32,37)(H,33,38)/t21-,24?,26-,27-,28+/m0/s1

>  <InChI Key>
CDNZAOVICDKJNC-ZXLWIGOHSA-N

