
 SCHEMBL2684519

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   -4.8844    1.1087    2.8190 S   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL2684519

>  <PubChem CID>
87422343

>  <Formula>
C17H19BrN4O3S

>  <Molecular Weight>
439.328000

>  <IUPAC Name>
(1R,2R,3R,4S)-2-N-(3-amino-3-oxopropyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC12C3C=CC2C(C3C(=O)NCCC(=O)N)C(=O)NC4=NC=C(S4)Br

>  <Isomeric SMILES>
C1CC12[C@@H]3C=C[C@H]2[C@H]([C@@H]3C(=O)NCCC(=O)N)C(=O)NC4=NC=C(S4)Br

>  <InChI Std. ID>
InChI=1S/C17H19BrN4O3S/c18-10-7-21-16(26-10)22-15(25)13-9-2-1-8(17(9)4-5-17)12(13)14(24)20-6-3-11(19)23/h1-2,7-9,12-13H,3-6H2,(H2,19,23)(H,20,24)(H,21,22,25)/t8-,9+,12-,13-/m1/s1

>  <InChI Key>
BYBOGRTYVAVALV-OTMMVIPVSA-N

