HE1
  Mrv0541 02241213432D          

 16 16  0  0  0  0            999 V2000
   -1.4143   -0.9748    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288   -0.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8268   -1.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018   -0.2603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999   -1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999   -2.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291   -2.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146   -2.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435   -2.6248    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725   -3.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869   -1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869   -2.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725   -2.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580   -2.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580   -1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725   -0.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07890

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=C(SCC\C=C\P(O)(O)=O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13O4PS/c11-9-5-1-2-6-10(9)16-8-4-3-7-15(12,13)14/h1-3,5-7,11H,4,8H2,(H2,12,13,14)/b7-3+

> <INCHI_KEY>
GHNIEXOPSISMGX-XVNBXDOJSA-N

> <FORMULA>
C10H13O4PS

> <MOLECULAR_WEIGHT>
260.247

> <EXACT_MASS>
260.027216106

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0546524301909987

> <JCHEM_AVERAGE_POLARIZABILITY>
25.21146578713025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1E)-4-[(2-hydroxyphenyl)sulfanyl]but-1-en-1-yl]phosphonic acid

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.4859379400000003

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.54047350187284

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6225473960148094

> <JCHEM_PKA_STRONGEST_BASIC>
-5.836179668333695

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
66.1239

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07890

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID

$$$$