Mrv1718006141815472D          

 30 31  0  0  0  0            999 V2000
   -2.3571    1.7861    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0071    0.2143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8321    1.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0071   -0.6106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0071    1.0393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    0.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571   -1.0716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946   -1.7861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5946    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5946   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196    2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946    2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196   -1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178   -2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428   -2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  2 30  1  0  0  0  0
  3 12  2  0  0  0  0
  4 21  1  0  0  0  0
  8 15  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002713

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.CCN(CC)CCNC1=CC=C(CO)C2=C1C(=O)C1=C(S2)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O2S.CH4O3S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20;1-5(2,3)4/h5-10,21,23H,3-4,11-13H2,1-2H3;1H3,(H,2,3,4)

> <INCHI_KEY>
LOEQGPPJCCUXEJ-UHFFFAOYSA-N

> <FORMULA>
C21H28N2O5S2

> <MOLECULAR_WEIGHT>
452.58

> <EXACT_MASS>
452.143964358

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.55135701036008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[2-(diethylamino)ethyl]amino}-4-(hydroxymethyl)-9H-thioxanthen-9-one; methanesulfonic acid

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.7357912926666663

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.947414029171817

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.787850078743098

> <JCHEM_PKA_STRONGEST_BASIC>
8.66988196715969

> <JCHEM_POLAR_SURFACE_AREA>
52.57

> <JCHEM_REFRACTIVITY>
107.78560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hycanthone; methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002713

> <NAME>
Hycanthone mesylate

> <DRUG_DRUGBANK_ID>
DB14061

> <DRUG_NAME>
Hycanthone

> <CAS_NUMBER>
23255-93-8

> <UNII>
48830NW22A

$$$$