M77
  Mrv0541 02241213542D          

 20 22  0  0  0  0            999 V2000
   -1.2660   -0.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410   -0.1843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840   -0.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    0.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843    0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679    1.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535    2.4480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285    2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859    1.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023    0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410   -1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554   -1.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554   -2.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410   -2.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735   -2.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735   -1.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880   -1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880   -2.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024   -2.2468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024   -1.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08162

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O2S/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

> <INCHI_KEY>
NGOGFTYYXHNFQH-UHFFFAOYSA-N

> <FORMULA>
C14H17N3O2S

> <MOLECULAR_WEIGHT>
291.369

> <EXACT_MASS>
291.104147493

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9162264847271329

> <JCHEM_AVERAGE_POLARIZABILITY>
29.589175478018237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
0.32246442733333314

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <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>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08162

> <SECONDARY_ACCESSION_NUMBERS>
DB12469

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Fasudil

> <SYNONYMS>
Fasudil

> <SALTS>
Fasudil hydrochloride

$$$$