Ketcher 10082114132D 1   1.00000     0.00000     0

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M  END
> <ID>
CHEBI:31593

> <NAME>
fasudil hydrochloride

> <DEFINITION>
A hydrochloride obtained by reaction of fasudil with one equivalent of hydrochloric acid.

> <STAR>
3

> <SYNONYM>
hexahydro-1-(5-isoquinolinylsulfonyl)-1H-1,4-diazepine monohydrochloride; HA 1077 hydrochloride; fasudil HCl; AT 877 hydrochloride; 4-(isoquinolin-5-ylsulfonyl)-1,4-diazepan-1-ium chloride; 1-(5-isoquinolinesulfonyl)homopiperazine hydrochloride

> <IUPAC_NAME>
5-(1,4-diazepan-1-ylsulfonyl)isoquinoline hydrochloride

> <FORMULA>
C14H18ClN3O2S; C14H17N3O2S.HCl; C14H17N3O2S.ClH

> <MASS>
327.830

> <MONOISOTOPIC_MASS>
327.08083

> <CHARGE>
0

> <SMILES>
Cl.O=S(=O)(N1CCCNCC1)C1=CC=CC2=C1C=CN=C2

> <INCHI>
InChI=1S/C14H17N3O2S.ClH/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14;/h1,3-5,7,11,15H,2,6,8-10H2;1H

> <INCHIKEY>
LFVPBERIVUNMGV-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
105628-07-7

> <CHEMIDPLUS>
105628-07-7

> <DRUGBANK_ACCESSION>
DBSALT002399

> <KEGG_DRUG_ACCESSION>
D01840

> <PUBMED_CITATION>
16998274; 17230085; 17461215; 21483106; 21483110; 21970106; 23558879; 23724655; 24470347; 24793642; 25337198; 25366618; 25366640; 25397949; 26120273; 26554343; 26706682; 27160814; 29807069; 30036829; 30327749; 31183235; 31592086; 32383777

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