447834
  -OEChem-10051720213D

 30 31  0     1  0  0  0  0  0999 V2000
   -6.7939   -1.5162   -0.0065 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3180    0.7156   -0.2014 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515   -1.6364    0.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4150   -2.1316   -0.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9918    2.5092   -0.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064    0.1125    0.3752 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4546    0.4274    0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458    0.3923   -1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    0.7563    1.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612    1.0149   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8246    1.0799   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880    0.6861   -1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475    1.0500    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2369   -1.3263   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769    1.3215   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011    0.2601   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926   -1.0523    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7332   -1.7521    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8070   -0.9107    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824    0.1783    1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    0.1392   -1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1635    0.7883    2.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7157    0.9588   -1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5912    2.1207   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8781    0.9061   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241    0.6561   -2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267    1.3051    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296   -1.5289    0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8190   -2.8203    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7417   -2.5614   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  2  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03752

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$