Mrv0541 02241200502D          

 36 38  0  0  1  0            999 V2000
   18.7957   -9.3638    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   15.9377   -9.3638    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   18.7957   -7.7137    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   17.3667   -5.2387    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   15.9377  -10.1888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9377  -12.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3667  -10.1888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5088  -11.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3667  -11.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7942  -10.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5088   -9.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3667   -6.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9391   -3.1761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6536   -4.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5101   -4.0012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9377  -11.8388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2232  -11.4263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6522  -11.4263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2232  -10.6013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6522  -10.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5088  -10.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3667   -9.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0812   -8.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6522   -8.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0812   -8.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6522   -8.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3667   -7.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2247   -5.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5101   -5.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2247   -4.4137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0812   -6.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5101   -6.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7957   -5.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7957   -6.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0812   -5.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9391   -4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
 16  6  1  1  0  0  0
  7 20  1  0  0  0  0
  7 22  1  0  0  0  0
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 18  9  1  6  0  0  0
 10 21  1  0  0  0  0
 11 21  2  0  0  0  0
 12 27  1  0  0  0  0
 12 31  1  0  0  0  0
 13 36  1  0  0  0  0
 14 36  2  0  0  0  0
 30 15  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 36  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00586

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C(I)=C2)C(I)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H19I4NO10/c22-8-1-6(3-12(26)19(30)31)2-9(23)16(8)34-7-4-10(24)17(11(25)5-7)35-21-15(29)13(27)14(28)18(36-21)20(32)33/h1-2,4-5,12-15,18,21,27-29H,3,26H2,(H,30,31)(H,32,33)/t12-,13-,14-,15+,18-,21?/m0/s1

> <INCHI_KEY>
RGHRJBIKIYUHEV-SGPDEFQSSA-N

> <FORMULA>
C21H19I4NO10

> <MOLECULAR_WEIGHT>
952.9941

> <EXACT_MASS>
952.718769513

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0037093924857665

> <JCHEM_AVERAGE_POLARIZABILITY>
63.81722918595722

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-(4-{4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy}-2,6-diiodophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
1.6902351417782895

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.0724679329963966

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.2606905566514334

> <JCHEM_PKA_STRONGEST_BASIC>
9.428297238708668

> <JCHEM_POLAR_SURFACE_AREA>
189.00000000000003

> <JCHEM_REFRACTIVITY>
158.79979999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00586

> <NAME>
Thyroxine glucuronide

$$$$