982
  Mrv0541 02241213202D          

 17 18  0  0  0  0            999 V2000
    1.5325    0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2469   -0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2469   -0.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325   -1.2943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180   -0.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180   -0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0334   -1.1368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515   -0.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0334    0.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765   -0.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890    0.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216    0.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285    1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835    1.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904    2.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890   -1.1838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314    2.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07298

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)COC1=C(SC2=NC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H7NO5S/c12-6(13)4-16-7-5-2-1-3-11-9(5)17-8(7)10(14)15/h1-3H,4H2,(H,12,13)(H,14,15)

> <INCHI_KEY>
JGZSWLHKOMFYHS-UHFFFAOYSA-N

> <FORMULA>
C10H7NO5S

> <MOLECULAR_WEIGHT>
253.231

> <EXACT_MASS>
253.004493029

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9986057724485384

> <JCHEM_AVERAGE_POLARIZABILITY>
22.75933610926136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(carboxymethoxy)thieno[2,3-b]pyridine-2-carboxylic acid

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
1.109394611

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.603066930302169

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3602756325768435

> <JCHEM_PKA_STRONGEST_BASIC>
0.887354265628157

> <JCHEM_POLAR_SURFACE_AREA>
96.72

> <JCHEM_REFRACTIVITY>
56.78190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07298

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(CARBOXYMETHOXY)THIENO[2,3-B]PYRIDINE-2-CARBOXYLIC ACID

$$$$