
 CHEMBL3733191

 74 77  0  0  0  0  0  0  0  0999 V2000
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    7.8231   -5.0922   -4.5810 H   0  0  0  0  0
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    6.6405   -7.1557   -2.7792 H   0  0  0  0  0
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   10.1015   -5.1321   -1.1730 H   0  0  0  0  0
   12.8729    1.9437   -3.1415 H   0  0  0  0  0
   14.1216    0.6486   -3.4151 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3733191

>  <PubChem CID>
127024442

>  <Formula>
C28H38BrN3O4

>  <Molecular Weight>
560.533000

>  <IUPAC Name>
(1R,2R,3R,4S)-3-N-[2-(4-bromophenyl)ethyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide;formic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCN(C1)CCCCNC(=O)C2C3C=CC(C2C(=O)NCCC4=CC=C(C=C4)Br)C35CC5.C(=O)O

>  <Isomeric SMILES>
C1CCN(C1)CCCCNC(=O)[C@@H]2[C@H]3C=C[C@@H]([C@H]2C(=O)NCCC4=CC=C(C=C4)Br)C35CC5.C(=O)O

>  <InChI Std. ID>
InChI=1S/C27H36BrN3O2.CH2O2/c28-20-7-5-19(6-8-20)11-15-30-26(33)24-22-10-9-21(27(22)12-13-27)23(24)25(32)29-14-1-2-16-31-17-3-4-18-31;2-1-3/h5-10,21-24H,1-4,11-18H2,(H,29,32)(H,30,33);1H,(H,2,3)/t21-,22+,23-,24-;/m1./s1

>  <InChI Key>
BNFZKZYDJKVHGM-NVGWGOIQSA-N

