Mrv1572004221603182D          

 25 27  0  0  0  0            999 V2000
   -0.8250    3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    7.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    4.2355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    7.8079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    6.3789    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 12 11  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  7  2  0  0  0  0
 16 10  1  0  0  0  0
 17  8  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  2  0  0  0  0
 19 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  2  0  0  0  0
 20 18  1  0  0  0  0
 21 11  1  0  0  0  0
 21 16  1  0  0  0  0
 22  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 19  2  0  0  0  0
 25 17  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016727

> <DATABASE_NAME>
chemdb

> <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>
40.99160968687244

> <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>
107.78559999999997

> <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

> <NAME>
Hycanthone

> <CAS>
3105-97-3

$$$$