Mrv0541 05271409052D          

 39 40  0  0  0  0            999 V2000
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    8.6625    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
   10.0025    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8604    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7170    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8604    9.9000    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
   12.1460    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8604   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   11.1375    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    9.9000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   11.1375    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   12.8604    7.4250    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.9000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7170    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   11.1375    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
    5.0012    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  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 15  2  0  0  0  0
 18 16  2  0  0  0  0
 19 11  2  0  0  0  0
 19 17  1  0  0  0  0
 20 12  2  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23  9  1  0  0  0  0
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 26 12  1  0  0  0  0
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 32 14  1  0  0  0  0
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 34 21  1  0  0  0  0
 35 22  2  0  0  0  0
 36 22  1  0  0  0  0
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 37  2  1  0  0  0  0
 38  3  1  0  0  0  0
 38  7  1  0  0  0  0
 39  4  1  0  0  0  0
 39  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020002

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(COCCOCCOCC(O)=NC1=C(I)C=C(I)C(C(O)=O)=C1I)=NC1=C(I)C=C(I)C(C(O)=O)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C22H18I6N2O9/c23-9-5-11(25)19(17(27)15(9)21(33)34)29-13(31)7-38-3-1-37-2-4-39-8-14(32)30-20-12(26)6-10(24)16(18(20)28)22(35)36/h5-6H,1-4,7-8H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36)

> <INCHI_KEY>
JXMIBUGMYLQZGO-UHFFFAOYSA-N

> <FORMULA>
C22H18I6N2O9

> <MOLECULAR_WEIGHT>
1215.8131

> <EXACT_MASS>
1215.528040704

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
80.04535252469556

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{11-[(3-carboxy-2,4,6-triiodophenyl)-C-hydroxycarbonimidoyl]-2-hydroxy-4,7,10-trioxa-1-azaundec-1-en-1-yl}-2,4,6-triiodobenzoic acid

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
8.198914856999998

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2230258752872047

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6559015308289182

> <JCHEM_PKA_STRONGEST_BASIC>
-1.337888695565749

> <JCHEM_POLAR_SURFACE_AREA>
167.46999999999997

> <JCHEM_REFRACTIVITY>
200.0209000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biliscopin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Biliscopin

> <CAS>
51022-74-3

$$$$