HFS
  Mrv0541 02231217512D          

 21 23  0  0  0  0            999 V2000
   -1.4373   -3.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373   -2.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518   -1.9954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518   -1.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373   -0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228   -1.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061   -1.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061   -1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -2.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228   -1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    0.0671    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166    0.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334    0.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    0.8921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7517    1.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9352    2.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209    2.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041    2.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9185    2.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349    1.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04707

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=C2C=CC=C(C2=CC=N1)S(=O)(=O)N1CCCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18)

> <INCHI_KEY>
InChIKey=ZAVGJDAFCZAWSZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.065666240585102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
307.099062115

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H17N3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(1,4-diazepane-1-sulfonyl)isoquinolin-1-ol

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
0.6133566356666664

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MASS>
307.368

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.086960634207372

> <JCHEM_PKA_STRONGEST_BASIC>
8.036236111029279

> <JCHEM_POLAR_SURFACE_AREA>
82.53

> <JCHEM_REFRACTIVITY>
80.2178

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(1,4-diazepane-1-sulfonyl)isoquinolin-1-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04707

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
HYDROXYFASUDIL

$$$$