Mrv1718012181716542D          

 37 38  0  0  0  0            999 V2000
   -4.9313   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6445    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9313    1.1903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 10  3  2  0  0  0  0
 12 11  1  0  0  0  0
 18  1  1  0  0  0  0
 18  3  1  0  0  0  0
 18 13  2  0  0  0  0
 19  2  1  0  0  0  0
 19 13  1  0  0  0  0
 20  4  2  0  0  0  0
 20  5  1  0  0  0  0
 20 17  1  0  0  0  0
 21  6  2  0  0  0  0
 21  7  1  0  0  0  0
 22 11  2  0  0  0  0
 22 14  1  0  0  0  0
 23  8  1  0  0  0  0
 23 16  2  0  0  0  0
 23 22  1  0  0  0  0
 24  9  1  0  0  0  0
 24 14  2  0  0  0  0
 25 10  1  0  0  0  0
 25 19  2  0  0  0  0
 26 15  1  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 28 25  1  0  0  0  0
 29 15  1  0  0  0  0
 30 12  2  0  0  0  0
 30 16  1  0  0  0  0
 31 24  1  0  0  0  0
 31 27  1  0  0  0  0
 32 27  2  0  0  0  0
 33 28  2  0  0  0  0
 34 17  1  0  0  0  0
 34 28  1  0  0  0  0
 26 37  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT002598

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.[H][C@](CN)(C(=O)NC1=CC2=CC=NC=C2C=C1)C1=CC=C(COC(=O)C2=C(C)C=C(C)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H27N3O3.2ClH/c1-18-3-10-25(19(2)13-18)28(33)34-17-20-4-6-21(7-5-20)26(15-29)27(32)31-24-9-8-23-16-30-12-11-22(23)14-24;;/h3-14,16,26H,15,17,29H2,1-2H3,(H,31,32);2*1H/t26-;;/m1../s1

> <INCHI_KEY>
LDKTYVXXYUJVJM-FBHGDYMESA-N

> <FORMULA>
C28H29Cl2N3O3

> <MOLECULAR_WEIGHT>
526.46

> <EXACT_MASS>
525.1585972

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
50.74288322443764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{4-[(1S)-2-amino-1-[(isoquinolin-6-yl)carbamoyl]ethyl]phenyl}methyl 2,4-dimethylbenzoate dihydrochloride

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
4.727226517666668

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.492008236909939

> <JCHEM_PKA_STRONGEST_BASIC>
8.690975891940894

> <JCHEM_POLAR_SURFACE_AREA>
94.30999999999999

> <JCHEM_REFRACTIVITY>
134.66319999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(1S)-2-amino-1-[(isoquinolin-6-yl)carbamoyl]ethyl]phenyl}methyl 2,4-dimethylbenzoate dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002598

> <NAME>
Netarsudil dihydrochloride

> <DRUG_DRUGBANK_ID>
DB13931

> <DRUG_NAME>
Netarsudil

> <CAS_NUMBER>
1253952-02-1

> <UNII>
SE030PF6VE

$$$$