Mrv1718012181716542D          

 34 37  0  0  0  0            999 V2000
   -4.6284    1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3432    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9135    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9135   -0.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6284   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3432   -0.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0581   -0.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1987   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1987    1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838    0.7028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810    1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3513    1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634   -0.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3513   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662   -0.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783   -0.5330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7810   -0.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959   -0.5330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -0.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256    1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405    0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405   -0.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256   -0.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3553   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581   -0.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581    0.6906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3432    1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7810    0.6906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783   -1.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4967   -1.9386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1987    1.9386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  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 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  6  0  0  0
 19 20  1  0  0  0  0
 19 31  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13931

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(C)=C(C=C1)C(=O)OCC1=CC=C(C=C1)[C@@H](CN)C(=O)NC1=CC=C2C=NC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H27N3O3/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)/t26-/m1/s1

> <INCHI_KEY>
OURRXQUGYQRVML-AREMUKBSSA-N

> <FORMULA>
C28H27N3O3

> <MOLECULAR_WEIGHT>
453.542

> <EXACT_MASS>
453.205241741

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
51.089152526112265

> <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

> <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>
94.31

> <JCHEM_REFRACTIVITY>
134.66320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13931

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Netarsudil

> <SYNONYMS>
(4-((1S)-1-(Aminomethyl)-2-(isoquinolin-6-ylamino)-2-oxoethyl)phenyl)methyl 2,4- dimethylbenzoate; Netarsudil

> <PRODUCTS>
Rhokiinsa; Rhopressa; Rocklatan; Roclanda

> <SALTS>
Netarsudil dihydrochloride; Netarsudil mesylate

$$$$