Mrv1652301201722222D          

 22 24  0  0  0  0            999 V2000
    0.1722   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722   -0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5521   -0.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5521   -1.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866   -0.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866   -1.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009   -2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153   -1.7322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3153   -0.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009   -0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009    0.1665    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1771    0.3322    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363    0.7503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301    0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183    0.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4771    1.5787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3153    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794    2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974    2.0269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387    1.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517    0.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477   -0.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  5  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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  5  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  6  0  0  0
 12 21  2  0  0  0  0
 12 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13165

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1CNCCCN1S(=O)(=O)C1=C2C(F)=CN=CC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18FN3O2S/c1-11-8-17-6-3-7-19(11)22(20,21)14-5-2-4-12-9-18-10-13(16)15(12)14/h2,4-5,9-11,17H,3,6-8H2,1H3/t11-/m0/s1

> <INCHI_KEY>
QSKQVZWVLOIIEV-NSHDSACASA-N

> <FORMULA>
C15H18FN3O2S

> <MOLECULAR_WEIGHT>
323.39

> <EXACT_MASS>
323.110376169

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.25479700495837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-fluoro-5-{[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl}isoquinoline

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.8817413883333332

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.20426528356289

> <JCHEM_POLAR_SURFACE_AREA>
62.300000000000004

> <JCHEM_REFRACTIVITY>
82.55859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-fluoro-5-[(2S)-2-methyl-1,4-diazepan-1-ylsulfonyl]isoquinoline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13165

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ripasudil

> <SYNONYMS>
Ripasudil

> <SALTS>
Ripasudil hydrochloride dihydrate

$$$$