5327045
  -OEChem-10051720593D

 24 25  0     0  0  0  0  0  0999 V2000
    1.7980    1.9333    0.2689 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788   -0.4008   -0.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833    2.0860   -0.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184    3.7620    0.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796   -1.9098    1.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5985   -1.5370   -1.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040   -0.0222    0.2762 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2551   -0.5556   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174    0.1584   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    0.3117    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701    1.5111   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785   -1.9208   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048   -2.3137   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607   -0.8489    0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492   -1.3420    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169    2.5433   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2463   -1.4550    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117   -2.6578   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891   -3.3553   -0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010   -1.6173    1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935   -0.0075    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923   -1.6211    0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7388    2.8160   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8253   -2.3116    0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  1  0  0  0  0
  5 24  1  0  0  0  0
  6 17  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07298

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JGZSWLHKOMFYHS-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$