Mrv1902 04091915582D          

 32 32  0  0  0  0            999 V2000
    0.8321    2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555    2.1433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0578    2.1433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4888    2.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    1.4301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0578    0.7169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135    1.4301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7147    2.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135    0.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8321    1.4301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4309    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4309    2.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6567    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259   -0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011   -0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888   -0.0259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8826   -0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147   -0.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888   -1.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6567    1.4301    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6567   -1.4598    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.8321    0.0036    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259   -2.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544   -1.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3 12  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 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
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  2  0  0  0  0
 19 28  1  0  0  0  0
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 28 29  1  0  0  0  0
 28 32  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01578

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C(C)=O)C1=C(I)C(C(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)=C(I)C(NC(C)=O)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C18H22I3N3O8/c1-6(27)22-14-11(19)10(12(20)15(13(14)21)24(3)7(2)28)18(32)23-8(4-25)16(30)17(31)9(29)5-26/h4,8-9,16-17,26,29-31H,5H2,1-3H3,(H,22,27)(H,23,32)/t8-,9+,16+,17+/m0/s1

> <INCHI_KEY>
DTZMSDADRKLCQE-RFMXWLSYSA-N

> <FORMULA>
C18H22I3N3O8

> <MOLECULAR_WEIGHT>
789.1

> <EXACT_MASS>
788.8541

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
55.67523299572563

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-acetamido-2,4,6-triiodo-5-(N-methylacetamido)-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]benzamide

> <ALOGPS_LOGP>
-1.30

> <JCHEM_LOGP>
-0.8759010799999997

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.406838444189756

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.750857035283136

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0194321640013233

> <JCHEM_POLAR_SURFACE_AREA>
176.5

> <JCHEM_REFRACTIVITY>
142.04680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxytestosterone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01578

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Metrizamide

> <SYNONYMS>
Metrizamida; Metrizamide; Metrizamidum

> <INTERNATIONAL_BRANDS>
Amipaque

$$$$