Mrv1909 12021904092D          

 21 23  0  0  0  0            999 V2000
   -0.8250    2.9676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372    1.7271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372    0.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068    0.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068    1.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053    2.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3235    1.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3235    0.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053    0.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053   -0.3324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196   -0.3324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303   -0.3324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053   -1.1574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204   -2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958   -2.9676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208   -2.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372   -2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  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
 11 12  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>
O=C1NC=CC2=C(C=CC=C12)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>
ZAVGJDAFCZAWSZ-UHFFFAOYSA-N

> <FORMULA>
C14H17N3O3S

> <MOLECULAR_WEIGHT>
307.368

> <EXACT_MASS>
307.099062115

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.06583448075648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(1,4-diazepane-1-sulfonyl)-1,2-dihydroisoquinolin-1-one

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-0.09835599099999999

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.643750297884647

> <JCHEM_PKA_STRONGEST_BASIC>
8.037397008047789

> <JCHEM_POLAR_SURFACE_AREA>
78.51

> <JCHEM_REFRACTIVITY>
81.00789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1,3-benzodiazol-1-ylsulfonyl}phenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04707

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hydroxyfasudil

> <SYNONYMS>
Hydroxy-fasudil

$$$$