Mrv0541 08221314202D          

 28 28  0  0  0  0            999 V2000
    3.2928   -0.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494    0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349    1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -1.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -0.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230    1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375    0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638    1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928    1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0073    0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230   -1.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796    0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -1.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085    0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230   -0.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -2.6723    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375   -0.1973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940    1.0402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    0.6277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7217    1.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5503    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5503   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7253    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3753   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5503   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 12 11  1  0  0  0  0
 14  2  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15 13  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  2  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 20  9  1  0  0  0  0
 20 18  2  0  0  0  0
 21 14  1  0  0  0  0
 21 17  1  0  0  0  0
 22  3  1  0  0  0  0
 22 10  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
 28 26  2  0  0  0  0
 28 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000096

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.CCN(CCO)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H26ClN3O.H2O4S/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18;1-5(2,3)4/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21);(H2,1,2,3,4)

> <INCHI_KEY>
JCBIVZZPXRZKTI-UHFFFAOYSA-N

> <FORMULA>
C18H28ClN3O5S

> <MOLECULAR_WEIGHT>
433.95

> <EXACT_MASS>
433.143819418

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.6562482730237391

> <JCHEM_AVERAGE_POLARIZABILITY>
38.28000357108306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({4-[(7-chloroquinolin-4-yl)amino]pentyl}(ethyl)amino)ethan-1-ol; sulfuric acid

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
2.8869711746666673

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593290562313843

> <JCHEM_PKA_STRONGEST_BASIC>
9.757020259065293

> <JCHEM_POLAR_SURFACE_AREA>
48.39

> <JCHEM_REFRACTIVITY>
97.96669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000096

> <NAME>
Hydroxychloroquine sulfate

> <DRUG_DRUGBANK_ID>
DB01611

> <DRUG_NAME>
Hydroxychloroquine

> <CAS_NUMBER>
747-36-4

> <UNII>
8Q2869CNVH

$$$$