Mrv1652306031608552D          

 67 68  0  0  0  0            999 V2000
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 17 13  1  0  0  0  0
 18 10  1  0  0  0  0
 18 14  1  0  0  0  0
 19 11  1  0  0  0  0
 19 15  1  0  0  0  0
 20  3  1  0  0  0  0
 21  3  1  0  0  0  0
 26 22  2  0  0  0  0
 26 23  1  0  0  0  0
 27 24  2  0  0  0  0
 27 25  1  0  0  0  0
 28 22  1  0  0  0  0
 29 23  2  0  0  0  0
 30 24  1  0  0  0  0
 31 25  2  0  0  0  0
 32 28  2  0  0  0  0
 32 29  1  0  0  0  0
 33 30  2  0  0  0  0
 33 31  1  0  0  0  0
 34 22  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  1  0  0  0  0
 37 25  1  0  0  0  0
 38 26  1  0  0  0  0
 39 27  1  0  0  0  0
 40 28  1  0  0  0  0
 41 29  1  0  0  0  0
 42 30  1  0  0  0  0
 43 31  1  0  0  0  0
 44 12  1  4  0  0  0
 44 34  2  0  0  0  0
 45 13  1  4  0  0  0
 45 35  2  0  0  0  0
 46 14  1  4  0  0  0
 46 36  2  0  0  0  0
 47 15  1  4  0  0  0
 47 37  2  0  0  0  0
 48  1  1  0  0  0  0
 48 20  1  0  0  0  0
 48 32  1  0  0  0  0
 49  2  1  0  0  0  0
 49 21  1  0  0  0  0
 49 33  1  0  0  0  0
 50  4  1  0  0  0  0
 51  5  1  0  0  0  0
 52  6  1  0  0  0  0
 53  7  1  0  0  0  0
 54  8  1  0  0  0  0
 55  9  1  0  0  0  0
 56 10  1  0  0  0  0
 57 11  1  0  0  0  0
 58 16  1  0  0  0  0
 59 17  1  0  0  0  0
 60 18  1  0  0  0  0
 61 19  1  0  0  0  0
 62 20  2  0  0  0  0
 63 21  2  0  0  0  0
 64 34  1  0  0  0  0
 65 35  1  0  0  0  0
 66 36  1  0  0  0  0
 67 37  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045200

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C(=O)CC(=O)N(C)C1=C(I)C(C(O)=NC(CO)C(O)CO)=C(I)C(C(O)=NC(CO)C(O)CO)=C1I)C1=C(I)C(C(O)=NC(CO)C(O)CO)=C(I)C(C(O)=NC(CO)C(O)CO)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C37H48I6N6O18/c1-48(32-28(40)22(34(64)44-12(4-50)16(58)8-54)26(38)23(29(32)41)35(65)45-13(5-51)17(59)9-55)20(62)3-21(63)49(2)33-30(42)24(36(66)46-14(6-52)18(60)10-56)27(39)25(31(33)43)37(67)47-15(7-53)19(61)11-57/h12-19,50-61H,3-11H2,1-2H3,(H,44,64)(H,45,65)(H,46,66)(H,47,67)

> <INCHI_KEY>
XUHXFSYUBXNTHU-UHFFFAOYSA-N

> <FORMULA>
C37H48I6N6O18

> <MOLECULAR_WEIGHT>
1626.242

> <EXACT_MASS>
1625.72933

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
115.6750000968574

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,6-triiodo-5-{N-methyl-2-[methyl({2,4,6-triiodo-3,5-bis[(1,3,4-trihydroxybutan-2-yl)-C-hydroxycarbonimidoyl]phenyl})carbamoyl]acetamido}-N1,N3-bis(1,3,4-trihydroxybutan-2-yl)benzene-1,3-dicarboximidic acid

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-0.3881201016666661

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.856246082557704

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.339915935611278

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4587357801569487

> <JCHEM_POLAR_SURFACE_AREA>
413.74000000000007

> <JCHEM_REFRACTIVITY>
292.80559999999974

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isovist

> <JCHEM_VEBER_RULE>
0

> <NAME>
iotrolan

> <CAS>
79770-24-4

$$$$