P28
  Mrv0541 02231216482D          

 30 31  0  0  0  0            999 V2000
    2.8634   -2.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489   -2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344   -2.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344   -1.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489   -1.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634   -1.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778   -2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2923   -2.3852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2923   -1.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778   -1.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0068   -1.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0068   -2.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7213   -2.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4357   -2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7213   -1.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200   -1.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200   -0.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    0.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    0.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090    1.3273    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4235    0.9148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090    2.1523    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7200    1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200    2.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    0.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489    1.3273    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8634    0.9148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489    2.1523    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4344    0.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866   -2.0932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  6  0  0  0
  8 30  1  6  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  CHG  4  20   1  22  -1  26   1  28  -1
M  END
> <DATABASE_ID>
DB03239

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC1=CC=C(OC2=CC(=C(O)C(=C2)[N+]([O-])=O)[N+]([O-])=O)C=C1)(NC(C)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N3O9/c1-9(21)18-13(17(23)24)6-10-2-4-11(5-3-10)29-12-7-14(19(25)26)16(22)15(8-12)20(27)28/h2-5,7-8,13,22H,6H2,1H3,(H,18,21)(H,23,24)/t13-/m0/s1

> <INCHI_KEY>
VZSQTOXQXPKQJX-ZDUSSCGKSA-N

> <FORMULA>
C17H15N3O9

> <MOLECULAR_WEIGHT>
405.3157

> <EXACT_MASS>
405.080829093

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9952237944298852

> <JCHEM_AVERAGE_POLARIZABILITY>
36.82344244700276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-acetamido-3-[4-(4-hydroxy-3,5-dinitrophenoxy)phenyl]propanoic acid

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
1.9731518959999998

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.681316928075555

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9817180468236963

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9751901218486645

> <JCHEM_POLAR_SURFACE_AREA>
182.14

> <JCHEM_REFRACTIVITY>
95.42279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03239

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02474

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3',5'-Dinitro-N-Acetyl-L-Thyronine

$$$$