Mrv1718012181716562D          

 44 45  0  0  0  0            999 V2000
   -4.5440    2.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2583    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2583    0.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5440    0.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8298    0.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8298    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1156    2.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    1.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870    2.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9728    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585    2.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556    0.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585    0.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9728    0.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698    0.5787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8718    0.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860    0.5787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002    0.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0268    2.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7410    1.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7410    0.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0268    0.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4552    0.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572    0.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572    1.7978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4429    2.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718    1.7978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698   -0.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1156    3.0539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1156    0.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9725    0.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1572   -2.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4429   -2.2535    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7287   -2.6722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4429   -1.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2336   -3.0539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910   -2.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3767   -1.9580    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6624   -2.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3767   -1.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673   -2.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  6  0  0  0
 17 18  1  0  0  0  0
 17 29  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 30 31  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 41 44  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002599

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.CS(O)(=O)=O.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/C28H27N3O3.2CH4O3S/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;2*1-5(2,3)4/h3-14,16,26H,15,17,29H2,1-2H3,(H,31,32);2*1H3,(H,2,3,4)/t26-;;/m1../s1

> <INCHI_KEY>
QQDRLKRHJOAQDC-FBHGDYMESA-N

> <FORMULA>
C30H35N3O9S2

> <MOLECULAR_WEIGHT>
645.74

> <EXACT_MASS>
645.181472067

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
51.03693328564367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(methanesulfonic acid); {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>
134.6632

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.77e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002599

> <NAME>
Netarsudil mesylate

> <DRUG_DRUGBANK_ID>
DB13931

> <DRUG_NAME>
Netarsudil

> <CAS_NUMBER>
1422144-42-0

> <UNII>
VL756B1K0U

$$$$