24I
  Mrv0541 02241213052D          

 22 22  0  0  0  0            999 V2000
   -2.6687    0.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451    0.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   -0.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655    0.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1376    0.3380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2936    1.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    1.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301    1.6882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    0.0679    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.8109   -0.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708    0.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204    0.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3472   -0.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881   -1.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -1.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913   -1.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150   -1.8224    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3038    0.7202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  6  0  0  0
  6 22  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  6  0  0  0
 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06928

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CCC(O)=O)(C[P@](O)(=O)CC1=CC=C(I)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16IO6P/c14-11-4-1-9(2-5-11)7-21(19,20)8-10(13(17)18)3-6-12(15)16/h1-2,4-5,10H,3,6-8H2,(H,15,16)(H,17,18)(H,19,20)/t10-/m1/s1

> <INCHI_KEY>
PPTCQJLGUKWAEP-SNVBAGLBSA-N

> <FORMULA>
C13H16IO6P

> <MOLECULAR_WEIGHT>
426.1408

> <EXACT_MASS>
425.972918176

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.997423697803953

> <JCHEM_AVERAGE_POLARIZABILITY>
34.13444611522104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-({hydroxy[(4-iodophenyl)methyl]phosphoryl}methyl)pentanedioic acid

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.5598012523333336

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.597885046863081

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8249743934616864

> <JCHEM_POLAR_SURFACE_AREA>
111.89999999999999

> <JCHEM_REFRACTIVITY>
85.13390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06928

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-{[HYDROXY(4-IODOBENZYL)PHOSPHORYL]METHYL}PENTANEDIOIC ACID

$$$$