
 CHEMBL1921873

 78 81  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1921873

>  <PubChem CID>
57396054

>  <Formula>
C26H38Cl2N8O3S

>  <Molecular Weight>
613.603000

>  <IUPAC Name>
3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[2-(methanesulfonamido)ethyl]pyrazine-2-carboxamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCC1CN(CCN1C2CCN(CC2)CC3=CC=C(C=C3)Cl)C4=NC(=C(N=C4Cl)C(=O)NCCNS(=O)(=O)C)N

>  <Isomeric SMILES>
CC[C@H]1CN(CCN1C2CCN(CC2)CC3=CC=C(C=C3)Cl)C4=NC(=C(N=C4Cl)C(=O)NCCNS(=O)(=O)C)N

>  <InChI Std. ID>
InChI=1S/C26H38Cl2N8O3S/c1-3-20-17-35(25-23(28)32-22(24(29)33-25)26(37)30-10-11-31-40(2,38)39)14-15-36(20)21-8-12-34(13-9-21)16-18-4-6-19(27)7-5-18/h4-7,20-21,31H,3,8-17H2,1-2H3,(H2,29,33)(H,30,37)/t20-/m0/s1

>  <InChI Key>
BQOUEGKIAFOJQC-FQEVSTJZSA-N

