371
  Mrv0541 02241213092D          

 28 31  0  0  0  0            999 V2000
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   -0.8195   -2.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195   -3.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050   -3.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239   -3.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384   -3.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0384   -2.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239   -2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094   -2.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094   -3.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050   -4.8139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340   -2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2484   -2.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629   -2.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629   -1.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2484   -1.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7529   -3.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340   -3.9889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2484   -0.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6774   -1.1014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114   -0.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239   -1.5139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914   -1.0289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7364   -0.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498   -1.6362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001   -0.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2  3  2  0  0  0  0
  3 19  1  0  0  0  0
  3  4  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 10  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8 24  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 16 17  2  0  0  0  0
 22 26  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07024

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(N2CCCS2(=O)=O)=C2OC(=C(O)C(=O)C2=C1)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17NO7S/c1-10-7-12-16(23)17(24)18(11-3-4-14(21)15(22)9-11)27-19(12)13(8-10)20-5-2-6-28(20,25)26/h3-4,7-9,21-22,24H,2,5-6H2,1H3

> <INCHI_KEY>
CEXBEGBNDJVZPK-UHFFFAOYSA-N

> <FORMULA>
C19H17NO7S

> <MOLECULAR_WEIGHT>
403.406

> <EXACT_MASS>
403.072572593

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.044707653694568576

> <JCHEM_AVERAGE_POLARIZABILITY>
39.55011055164903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(3,4-dihydroxyphenyl)-3-hydroxy-6-methyl-4-oxo-4H-chromen-8-yl]-1lambda6,2-thiazolidine-1,1-dione

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.2642907579999998

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.919082676034204

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.403862899445043

> <JCHEM_PKA_STRONGEST_BASIC>
-3.825850136842702

> <JCHEM_POLAR_SURFACE_AREA>
124.37

> <JCHEM_REFRACTIVITY>
102.54169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07024

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(3,4-DIHYDROXYPHENYL)-8-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-3-HYDROXY-6-METHYL-4H-CHROMEN-4-ONE

$$$$