Mrv1652306031606332D          

 27 27  0  0  0  0            999 V2000
    0.0296    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9204    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1579    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3329    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3329    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5704    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1579    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5704    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9204    4.3974    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9204    1.5395    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3954    2.9684    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5704    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    2.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3954    4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1579    5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20  3  1  4  0  0  0
 20 14  2  0  0  0  0
 21  5  2  0  0  0  0
 22  6  2  0  0  0  0
 23 14  1  0  0  0  0
 24 15  2  0  0  0  0
 25 15  1  0  0  0  0
 26  4  1  0  0  0  0
 26  5  1  0  0  0  0
 27  6  1  0  0  0  0
 27  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043042

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OCC(CN=C(O)C1=C(I)C(C(O)=O)=C(I)C(N)=C1I)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H15I3N2O7/c1-5(21)26-4-7(27-6(2)22)3-20-14(23)8-10(16)9(15(24)25)12(18)13(19)11(8)17/h7H,3-4,19H2,1-2H3,(H,20,23)(H,24,25)

> <INCHI_KEY>
ZNLVMZLCIIIYPV-UHFFFAOYSA-N

> <FORMULA>
C15H15I3N2O7

> <MOLECULAR_WEIGHT>
716.005

> <EXACT_MASS>
715.80134

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
48.523196520507014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-5-{[2,3-bis(acetyloxy)propyl]-C-hydroxycarbonimidoyl}-2,4,6-triiodobenzoic acid

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.6943631621764013

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.453867516847002

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0748155153781926

> <JCHEM_PKA_STRONGEST_BASIC>
2.0548995531599505

> <JCHEM_POLAR_SURFACE_AREA>
148.50999999999996

> <JCHEM_REFRACTIVITY>
123.1567

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-5-{[2,3-bis(acetyloxy)propyl]-C-hydroxycarbonimidoyl}-2,4,6-triiodobenzoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Benzoic acid, 3-amino-5-[[[2,3-bis(acetyloxy)propyl]amino]carbonyl]-2,4,6-triiodo-

> <CAS>
122731-59-3

$$$$