
 SCHEMBL2681632

 69 73  0  0  0  0  0  0  0  0999 V2000
    7.9459    3.0739   -6.3428 C   0  0  0  0  0
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    8.8294    2.7313    2.7028 H   0  0  0  0  0
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   12.2991   -3.9113   -6.8616 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL2681632

>  <PubChem CID>
67495059

>  <Formula>
C25H35N5O3S

>  <Molecular Weight>
485.647000

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

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(=O)C1=CSC(=N1)CNC(=O)C2C3C=CC(C2C(=O)NCCCN4CCN(CC4)C)C35CC5

>  <Isomeric SMILES>
CC(=O)C1=CSC(=N1)CNC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCN4CCN(CC4)C)C35CC5

>  <InChI Std. ID>
InChI=1S/C25H35N5O3S/c1-16(31)19-15-34-20(28-19)14-27-24(33)22-18-5-4-17(25(18)6-7-25)21(22)23(32)26-8-3-9-30-12-10-29(2)11-13-30/h4-5,15,17-18,21-22H,3,6-14H2,1-2H3,(H,26,32)(H,27,33)/t17-,18+,21-,22-/m1/s1

>  <InChI Key>
BDECQJVADYPISL-GMQQQROESA-N

