ITB
  Mrv0541 02241213472D          

 23 25  0  0  0  0            999 V2000
    1.3676   -0.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -0.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248   -0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282   -1.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886   -0.3799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898   -0.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168   -0.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6181   -0.8591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9426    0.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4280    0.4429    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526    0.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5398    1.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268    0.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2368    1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    2.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814    2.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    2.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9776    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1530    0.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816    0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084   -0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9330   -0.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08000

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CN1C(=O)C2=C(C(=CC3=CC=CC=C23)C(O)=O)S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H9NO7S/c16-10(17)6-15-13(18)11-8-4-2-1-3-7(8)5-9(14(19)20)12(11)23(15,21)22/h1-5H,6H2,(H,16,17)(H,19,20)

> <INCHI_KEY>
ZTJGXDGAXGWOGR-UHFFFAOYSA-N

> <FORMULA>
C14H9NO7S

> <MOLECULAR_WEIGHT>
335.289

> <EXACT_MASS>
335.009972337

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9999082528689456

> <JCHEM_AVERAGE_POLARIZABILITY>
30.056769640131037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(carboxymethyl)-1,3,3-trioxo-1H,2H-3lambda6-naphtho[1,2-d][1,2]thiazole-4-carboxylic acid

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
0.7975325523333333

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.985936321743485

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7993042697986579

> <JCHEM_POLAR_SURFACE_AREA>
129.04999999999998

> <JCHEM_REFRACTIVITY>
77.08200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08000

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(CARBOXYMETHYL)-1-OXO-1,2-DIHYDRONAPHTHO[1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID 3,3-DIOXIDE

$$$$