Mrv1718008311812202D          

 25 26  0  0  0  0            999 V2000
   -3.5946    0.1488    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2946    1.7861    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946   -1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -1.7861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    1.0717    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   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553    1.7861    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   -2.5006    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
    3.5946   -2.5006    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
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  2  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000826

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2OS.ClH/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20;/h6-11,21H,4-5,12-13H2,1-3H3;1H

> <INCHI_KEY>
LAOOXBLMIJHMFO-UHFFFAOYSA-N

> <FORMULA>
C20H25ClN2OS

> <MOLECULAR_WEIGHT>
376.94

> <EXACT_MASS>
376.1376123

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.59447884567476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[2-(diethylamino)ethyl]amino}-4-methyl-9H-thioxanthen-9-one hydrochloride

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
5.0165624493333345

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.841315559332447

> <JCHEM_PKA_STRONGEST_BASIC>
8.69395226253895

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
106.01090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lucanthone hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000826

> <NAME>
Lucanthone hydrochloride

> <DRUG_DRUGBANK_ID>
DB04967

> <DRUG_NAME>
Lucanthone

> <CAS_NUMBER>
548-57-2

> <UNII>
918K9N56QZ

$$$$