Mrv0541 02231218032D          

 24 26  0  0  0  0            999 V2000
    3.7709   -2.2345    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7709    0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5649    1.8504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1839    0.2180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8698    1.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8791    0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932   -0.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709   -1.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2694    1.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5556    2.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709   -1.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932   -2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7709   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -1.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255   -1.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -1.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9647    1.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2508    3.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1839   -3.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486   -0.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486   -2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164   -1.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 21  2  0  0  0  0
 17 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04967

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2OS/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

> <INCHI_KEY>
FBQPGGIHOFZRGH-UHFFFAOYSA-N

> <FORMULA>
C20H24N2OS

> <MOLECULAR_WEIGHT>
340.482

> <EXACT_MASS>
340.16093409

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9947510415712328

> <JCHEM_AVERAGE_POLARIZABILITY>
39.60037771660034

> <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

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
5.0165624493333345

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.841315559332447

> <JCHEM_PKA_STRONGEST_BASIC>
9.27728489708154

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
106.01090000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04967

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Lucanthone

> <SYNONYMS>
1-((2-(Diethylamino)ethyl)amino)-4-methylthioxanthen-9-one; 1-{[2-(diethylamino)ethyl]amino}-4-methylthioxanthen-9-one; 1-diethylaminoethylethylamino-4-methyl-thioxanthenone; Lucanthone; Lucanthonum; Lucantona

> <INTERNATIONAL_BRANDS>
Miracil D

> <SALTS>
Lucanthone hydrochloride

$$$$