Mrv1652310211605212D          

 27 28  0  0  1  0            999 V2000
   -2.0672   -0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221    0.6580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7346    1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826    1.9856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152    0.8295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0758    0.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1621   -0.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433    0.8074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13120

> <DATABASE_NAME>
drugbank

> <SMILES>
COCCOCCOCCOC1=C(O)C(=CC=C1)C1=N[C@](C)(CS1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H25NO7S/c1-18(17(21)22)12-27-16(19-18)13-4-3-5-14(15(13)20)26-11-10-25-9-8-24-7-6-23-2/h3-5,20H,6-12H2,1-2H3,(H,21,22)/t18-/m1/s1

> <INCHI_KEY>
AWHIMFSHNAAMBM-GOSISDBHSA-N

> <FORMULA>
C18H25NO7S

> <MOLECULAR_WEIGHT>
399.46

> <EXACT_MASS>
399.135173323

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.16202430884253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-2-(2-hydroxy-3-{2-[2-(2-methoxyethoxy)ethoxy]ethoxy}phenyl)-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.507021868

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.116346230333086

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1996938042337613

> <JCHEM_PKA_STRONGEST_BASIC>
0.46061202722885525

> <JCHEM_POLAR_SURFACE_AREA>
106.81000000000002

> <JCHEM_REFRACTIVITY>
101.68480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-2-(2-hydroxy-3-{2-[2-(2-methoxyethoxy)ethoxy]ethoxy}phenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13120

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Deferitazole

> <SYNONYMS>
Deferitazole

$$$$