5359
  -OEChem-10051719253D

 30 31  0     1  0  0  0  0  0999 V2000
   -4.5250   -0.2791    0.9377 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5337    0.5578    0.5904 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615    0.2582    1.8320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4725   -2.2513    0.2297 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882    0.0704   -0.5973 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0371   -0.2301   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    0.7187    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261   -1.4598   -0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772   -0.7913   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7735    1.2807   -1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662    0.4382    0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688   -1.7403   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2078    0.2965    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922   -1.0841    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1395   -0.0190    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898    1.1274   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2793    1.8781   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1458    1.2289    0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783   -0.8043   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5711    1.6797    0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709   -2.2098   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2433    1.1803   -2.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573    2.2210   -1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426    1.3680   -1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849    1.1868    0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115   -2.7020   -1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    1.4521   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4909    2.8429   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1145    1.5677    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9747    0.7042    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 30  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00870

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)

> <INCHI_KEY>
MDKGKXOCJGEUJW-UHFFFAOYSA-N

> <FORMULA>
C14H12O3S

> <MOLECULAR_WEIGHT>
260.308

> <EXACT_MASS>
260.05071494

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9989732348939202

> <JCHEM_AVERAGE_POLARIZABILITY>
26.838067657526736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.526214794

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.011917248549899

> <JCHEM_PKA_STRONGEST_BASIC>
-7.822050416838823

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
69.40550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$