Mrv1572004201615532D          

 30 31  0  0  0  0            999 V2000
   -4.0920   -1.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545    0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670   -1.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670   -0.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205   -1.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3330   -0.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955   -1.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205    0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795    1.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920    0.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170   -0.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295   -1.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580    2.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455    1.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830   -0.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795    0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955    0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455    0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580   -0.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580    0.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920   -0.4573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545   -1.1717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830    2.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455   -1.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830    0.9717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9259    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9259   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1009    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7509   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9259   -0.0000    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
 30 26  1  0  0  0  0
 30 27  1  0  0  0  0
 30 28  2  0  0  0  0
 30 29  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016161

> <DATABASE_NAME>
chemdb

> <SMILES>
CS(O)(=O)=O.CCN(CC)CCNC1=C2C(=O)C3=CC=CC=C3SC2=C(CO)C=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>
40.99160968687244

> <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; 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>
107.78559999999997

> <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

> <NAME>
Hycanthone mesylate

> <CAS>
23255-93-8

$$$$