Mrv1572004221604522D          

 21 22  0  0  0  0            999 V2000
   -1.0717    1.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841   -2.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697   -2.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5696   -2.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861   -1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553   -2.8358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678   -0.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822   -0.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2035    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7897    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  8  1  0  0  0  0
 12  3  1  0  0  0  0
 12 11  2  0  0  0  0
 13  5  2  0  0  0  0
 13 12  1  0  0  0  0
 14  4  2  0  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16  7  2  0  0  0  0
 16 11  1  0  0  0  0
 17  9  1  0  0  0  0
 17 10  1  0  0  0  0
 20 14  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  2  0  0  0  0
 20 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002399

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.O=S(=O)(N1CCCNCC1)C1=CC=CC2=CN=CC=C12

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
LFVPBERIVUNMGV-UHFFFAOYSA-N

> <FORMULA>
C14H18ClN3O2S

> <MOLECULAR_WEIGHT>
327.83

> <EXACT_MASS>
327.0808257

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.636502122888906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(1,4-diazepane-1-sulfonyl)isoquinoline hydrochloride

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
0.32246442733333314

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.037418281231478

> <JCHEM_POLAR_SURFACE_AREA>
62.300000000000004

> <JCHEM_REFRACTIVITY>
77.9234

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fasudil hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002399

> <NAME>
Fasudil hydrochloride

> <DRUG_DRUGBANK_ID>
DB08162

> <DRUG_NAME>
Fasudil

> <CAS_NUMBER>
105628-07-7

> <UNII>
SQ04N8S7BR

$$$$