Mrv1572004221605432D          

 29 29  0  0  0  0            999 V2000
    2.9864    0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    1.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568   -0.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180   -2.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965   -1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174   -1.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8041    0.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936    1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195    0.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172    0.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4611   -0.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782    0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457   -0.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    1.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582   -0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2018    0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895   -1.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431   -0.6721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131    0.7800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588   -1.1732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    2.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332   -0.0047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5793    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5793   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7543    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4043   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5793   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4221    1.8419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17  1  1  0  0  0  0
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 20 16  1  0  0  0  0
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 28 24  1  0  0  0  0
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 28 27  2  0  0  0  0
 29  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019430

> <DATABASE_NAME>
chemdb

> <SMILES>
CS(O)(=O)=O.[H]\C(=C1\SC(=N)N=C1O)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C18H24N2O2S.CH4O3S/c1-17(2,3)11-7-10(8-12(14(11)21)18(4,5)6)9-13-15(22)20-16(19)23-13;1-5(2,3)4/h7-9,21H,1-6H3,(H2,19,20,22);1H3,(H,2,3,4)/b13-9-;

> <INCHI_KEY>
BAZGFSKJAVQJJI-CHHCPSLASA-N

> <FORMULA>
C19H28N2O5S2

> <MOLECULAR_WEIGHT>
428.56

> <EXACT_MASS>
428.143964358

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
37.5107982316973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-5-[(3,5-di-tert-butyl-4-hydroxyphenyl)methylidene]-2-imino-2,5-dihydro-1,3-thiazol-4-ol; methanesulfonic acid

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
4.942029736931904

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.656175423398826

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.596111946934497

> <JCHEM_PKA_STRONGEST_BASIC>
3.8550786013949674

> <JCHEM_POLAR_SURFACE_AREA>
76.67

> <JCHEM_REFRACTIVITY>
108.5274

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-5-[(3,5-di-tert-butyl-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazol-4-ol; methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Darbufelone mesylate

> <CAS>
139340-56-0

> <SYNONYMS>
(5Z)-5-[(3,5-di-tert-butyl-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one; methanesulfonic acid

$$$$