Mrv1718004091818052D          

 24 26  0  0  0  0            999 V2000
   -2.4843    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813    1.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3514    1.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -0.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3514   -0.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664   -0.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -0.5331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7813   -0.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963   -0.5331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114   -0.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263    1.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414    0.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414   -0.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263   -0.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562   -0.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591   -0.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    0.6907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442    1.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813    0.6907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -1.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968   -1.9390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  6  0  0  0
 10 11  1  0  0  0  0
 10 22  2  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 21  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02043

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N3O2/c20-10-18(14-3-1-13(12-23)2-4-14)19(24)22-17-6-5-16-11-21-8-7-15(16)9-17/h1-9,11,18,23H,10,12,20H2,(H,22,24)/t18-/m1/s1

> <INCHI_KEY>
LTXBFJFJUIJOQE-GOSISDBHSA-N

> <FORMULA>
C19H19N3O2

> <MOLECULAR_WEIGHT>
321.38

> <EXACT_MASS>
321.147726864

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.27772003449759

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-amino-2-[4-(hydroxymethyl)phenyl]-N-(isoquinolin-6-yl)propanamide

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.2050838903333334

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.02194426917795

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.47890697144857

> <JCHEM_PKA_STRONGEST_BASIC>
8.69100391182012

> <JCHEM_POLAR_SURFACE_AREA>
88.24

> <JCHEM_REFRACTIVITY>
94.7588

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-amino-2-[4-(hydroxymethyl)phenyl]-N-(isoquinolin-6-yl)propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02043

> <NAME>
Netarsudil-M1

> <UNII>
4MVW7F3BCT

$$$$