Mrv0541 02231216192D          

 22 22  0  0  1  0            999 V2000
   -1.3184    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.6664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5559    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0309    1.9520    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0309    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0309    4.8099    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02598

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H14I2N2O5/c1-6(18)17-10(13(22)16-5-11(19)20)4-7-2-8(14)12(21)9(15)3-7/h2-3,10,21H,4-5H2,1H3,(H,16,22)(H,17,18)(H,19,20)/t10-/m0/s1

> <INCHI_KEY>
SXRYVFRVDCDPKH-JTQLQIEISA-N

> <FORMULA>
C13H14I2N2O5

> <MOLECULAR_WEIGHT>
532.0696

> <EXACT_MASS>
531.899208408

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.3570633312578977

> <JCHEM_AVERAGE_POLARIZABILITY>
38.23563603424236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S)-2-acetamido-3-(4-hydroxy-3,5-diiodophenyl)propanamido]acetic acid

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
1.3455020513333333

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.2553901238511616

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5432603028891902

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9477650758015153

> <JCHEM_POLAR_SURFACE_AREA>
115.73000000000002

> <JCHEM_REFRACTIVITY>
96.06949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02598

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01950

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Alpha-Acetyl-3,5-Diiodotyrosylglycine

$$$$