Mrv1652306031608552D          

 29 28  0  0  0  0            999 V2000
   -1.6204    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    3.1599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    1.9224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.9224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    2.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    2.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    1.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    1.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.1401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17  1  1  4  0  0  0
 17 12  2  0  0  0  0
 18  2  1  4  0  0  0
 18 13  2  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19  9  1  0  0  0  0
 20  5  1  0  0  0  0
 20  7  1  0  0  0  0
 20 10  1  0  0  0  0
 21  6  1  0  0  0  0
 21  8  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  2  0  0  0  0
 25 14  1  0  0  0  0
 26 15  2  0  0  0  0
 27 15  1  0  0  0  0
 28 16  2  0  0  0  0
 29 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045193

> <DATABASE_NAME>
chemdb

> <SMILES>
CN=C(O)CN(CCN(CCN(CC(O)=O)CC(O)=NC)CC(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H29N5O8/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29)

> <INCHI_KEY>
RZESKRXOCXWCFX-UHFFFAOYSA-N

> <FORMULA>
C16H29N5O8

> <MOLECULAR_WEIGHT>
419.435

> <EXACT_MASS>
419.201612914

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.345430698556264

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[bis({2-[(carboxymethyl)[(methyl-C-hydroxycarbonimidoyl)methyl]amino]ethyl})amino]acetic acid

> <ALOGPS_LOGP>
-1.47

> <JCHEM_LOGP>
-8.147415790825706

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.983315392982776

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.927918762180445

> <JCHEM_PKA_STRONGEST_BASIC>
8.767718901226457

> <JCHEM_POLAR_SURFACE_AREA>
186.79999999999998

> <JCHEM_REFRACTIVITY>
100.93049999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[bis({2-[(carboxymethyl)[(methyl-C-hydroxycarbonimidoyl)methyl]amino]ethyl})amino]acetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
gadodiamide

> <CAS>
119895-95-3

$$$$