Mrv1533004261519072D          

 26 27  0  0  0  0            999 V2000
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991    1.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3035    1.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6614    0.8432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3035    0.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991   -0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541    0.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252    0.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252    1.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541    1.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397    2.4932    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7107    1.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107    0.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3156   -0.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9203   -1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7367   -2.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9484   -2.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3436   -1.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5272   -1.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7648   -3.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
 11 16  1  0  0  0  0
  6 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000945

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.OC1=CC=C(C=C1)C1CNCCC2=C(Cl)C(O)=C(O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H16ClNO3.CH4O3S/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21;1-5(2,3)4/h1-4,7,13,18-21H,5-6,8H2;1H3,(H,2,3,4)

> <INCHI_KEY>
CVKUMNRCIJMVAR-UHFFFAOYSA-N

> <FORMULA>
C17H20ClNO6S

> <MOLECULAR_WEIGHT>
401.86

> <EXACT_MASS>
401.0699862

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
30.89591508973848

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol; methanesulfonic acid

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
1.920520197192234

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.706175529253164

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.117505370293962

> <JCHEM_PKA_STRONGEST_BASIC>
10.404716561658438

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
82.6847

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenoldopam; methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000945

> <NAME>
Fenoldopam mesylate

> <DRUG_DRUGBANK_ID>
DB00800

> <DRUG_NAME>
Fenoldopam

> <CAS_NUMBER>
67227-57-0

> <UNII>
HA3R0MY016

$$$$