ISF
  Mrv0541 02231217092D          

 20 21  0  0  0  0            999 V2000
    0.5557    2.5693    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008    1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242    1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7791    2.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117    3.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117    3.8792    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857    1.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062    1.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502    0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351   -0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995   -1.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2209   -1.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059   -0.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703    0.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5565   -1.8975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0716   -2.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125   -2.7374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8619   -1.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -1.8365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 15 20  1  1  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03752

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=C(I)S1

> <INCHI_IDENTIFIER>
InChI=1S/C14H11IO3S/c1-8(14(17)18)9-2-4-10(5-3-9)13(16)11-6-7-12(15)19-11/h2-8H,1H3,(H,17,18)/t8-/m0/s1

> <INCHI_KEY>
UIZPHGUBGPJBAR-QMMMGPOBSA-N

> <FORMULA>
C14H11IO3S

> <MOLECULAR_WEIGHT>
386.205

> <EXACT_MASS>
385.947358328

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9993654648081965

> <JCHEM_AVERAGE_POLARIZABILITY>
32.67165453695578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[4-(5-iodothiophene-2-carbonyl)phenyl]propanoic acid

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
4.6211552440000006

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.802731376003347

> <JCHEM_PKA_STRONGEST_BASIC>
-7.831076649851522

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
81.9279

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03752

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01934

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
P-(2'-Iodo-5'-Thenoyl)Hydrotropic Acid

$$$$