Mrv1718006141815412D          

 25 27  0  0  0  0            999 V2000
   -1.0407   -2.0703    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407    0.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110   -3.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.0989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015    0.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1016    1.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110    0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4110   -0.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262   -0.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262   -1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016    2.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302    1.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4110   -2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407   -0.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551   -0.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584   -1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551   -1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111    3.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -2.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924   -0.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924   -2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398   -1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  2  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 22  2  0  0  0  0
 18 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14061

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)CCNC1=C2C(=O)C3=CC=CC=C3SC2=C(CO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O2S/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/h5-10,21,23H,3-4,11-13H2,1-2H3

> <INCHI_KEY>
MFZWMTSUNYWVBU-UHFFFAOYSA-N

> <FORMULA>
C20H24N2O2S

> <MOLECULAR_WEIGHT>
356.48

> <EXACT_MASS>
356.155849195

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.56750190859393

> <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

> <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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14061

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hycanthone

> <SYNONYMS>
1-((2-(Diethylamino)ethyl)amino)-4-(hydroxymethyl)-9H-thioxanthen-9-one; 1-((2-(Diethylamino)ethyl)amino)-4-(hydroxymethyl)thioxanthen-9-one; Hicantona; Hycanthon; Hycanthone; Hycanthonum; Lucanthone metabolite

> <SALTS>
Hycanthone mesylate

$$$$