AL2
  Mrv0541 02231215512D          

 25 27  0  0  0  0            999 V2000
   -2.1647   -0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807   -2.3519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807   -1.5269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2482    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482    0.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627    1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6772    0.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6772    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627   -0.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147   -0.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897   -1.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897    0.1231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897   -0.7019    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798   -1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952   -0.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798   -0.0345    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807    0.1231    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110    0.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    0.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338   -0.2894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    1.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    2.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3250   -1.8189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  2  0  0  0  0
  1 18  1  0  0  0  0
  4  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  4 16  1  0  0  0  0
  4 25  1  1  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
 11 14  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01964

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)CN(C2=CC=C(OC)C=C2)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O6S3/c1-21-9-4-2-8(3-5-9)15-7-11(16)10-6-12(23(14,17)18)22-13(10)24(15,19)20/h2-6,11,16H,7H2,1H3,(H2,14,17,18)/t11-/m0/s1

> <INCHI_KEY>
ZWTSOJQGEWPWGO-NSHDSACASA-N

> <FORMULA>
C13H14N2O6S3

> <MOLECULAR_WEIGHT>
390.455

> <EXACT_MASS>
390.00139826

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0671498635746285

> <JCHEM_AVERAGE_POLARIZABILITY>
36.823172307923535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-hydroxy-2-(4-methoxyphenyl)-1,1-dioxo-2H,3H,4H-1lambda6-thieno[3,2-e][1,2]thiazine-6-sulfonamide

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
0.3662729253333336

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.223095026049052

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.142770892536586

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6245498277722965

> <JCHEM_POLAR_SURFACE_AREA>
127.0

> <JCHEM_REFRACTIVITY>
86.35069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01964

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00487

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
AL5424

$$$$