TDZ
  Mrv0541 02241214122D          

 32 35  0  0  0  0            999 V2000
    0.1775    0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920    1.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064    0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209    1.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209    2.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499    1.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499   -0.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209   -0.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064    0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920   -0.4077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775    0.0048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2597   -0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470   -0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0343   -0.7524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588   -0.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2461   -1.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0706   -1.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960   -0.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205   -0.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5078   -0.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3323   -0.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7695   -0.1679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5925   -0.1104    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7921    0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5570    0.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0924    1.1273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604    0.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6599    0.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0702   -0.6684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  1  0  0  0
 14 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 19 20  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 25 32  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08607

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CC2=CC=C(OC[C@@]3(C)CCC4=C(C)C(O)=C(C)C(C)=C4O3)C=C2)SC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)/t19-,24-/m1/s1

> <INCHI_KEY>
GXPHKUHSUJUWKP-NTKDMRAZSA-N

> <FORMULA>
C24H27NO5S

> <MOLECULAR_WEIGHT>
441.54

> <EXACT_MASS>
441.160993669

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7090127934573722

> <JCHEM_AVERAGE_POLARIZABILITY>
47.211756115391616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-5-[(4-{[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]methoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
5.495204457666666

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.794290516888644

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.613557773657879

> <JCHEM_PKA_STRONGEST_BASIC>
-4.558161720453036

> <JCHEM_POLAR_SURFACE_AREA>
84.85999999999999

> <JCHEM_REFRACTIVITY>
120.99139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08607

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5R)-5-(4-{[(2R)-6-HYDROXY-2,5,7,8-TETRAMETHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL]METHOXY}BENZYL)-1,3-THIAZOLIDINE-2,4-DIONE

$$$$