Mrv1652301201722252D          

 25 24  0  0  0  0            999 V2000
   -2.9444    1.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    1.9293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4830    2.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686    3.3786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436    3.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292    2.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128    1.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561    1.5713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561    0.7463    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811    0.7463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311    0.7463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2705   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2705   -1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561   -1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416   -1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872   -1.3161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   -1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271    0.7463    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444    0.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295   -3.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740   -3.3786    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  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
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002191

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H18FN3O2S.ClH.2H2O/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;1H;2*1H2/t11-;;;/m0.../s1

> <INCHI_KEY>
CMDJNMACGABCKQ-XVSRHIFFSA-N

> <FORMULA>
C15H23ClFN3O4S

> <MOLECULAR_WEIGHT>
395.87

> <EXACT_MASS>
395.1081833

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
32.14782729374749

> <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 dihydrate hydrochloride

> <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>
82.5586

> <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 dihydrate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002191

> <NAME>
Ripasudil hydrochloride dihydrate

> <DRUG_DRUGBANK_ID>
DB13165

> <DRUG_NAME>
Ripasudil

> <CAS_NUMBER>
887375-67-9

> <UNII>
016TTR32QF

$$$$