Mrv1652306031608552D          

 28 28  0  0  0  0            999 V2000
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -0.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -2.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959   -0.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959   -2.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073    0.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178   -2.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928   -0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928   -2.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907    1.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104    0.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313   -1.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011   -3.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063   -1.1415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761    0.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761   -3.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063   -1.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17  1  1  0  0  0  0
 17  3  1  0  0  0  0
 17  9  1  0  0  0  0
 18  2  1  0  0  0  0
 18  5  1  0  0  0  0
 18 10  1  0  0  0  0
 19  4  1  0  0  0  0
 19  7  1  0  0  0  0
 19 11  1  0  0  0  0
 20  6  1  0  0  0  0
 20  8  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  2  0  0  0  0
 22 13  1  0  0  0  0
 23 14  2  0  0  0  0
 24 14  1  0  0  0  0
 25 15  2  0  0  0  0
 26 15  1  0  0  0  0
 27 16  2  0  0  0  0
 28 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045194

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H28N4O8/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)

> <INCHI_KEY>
WDLRUFUQRNWCPK-UHFFFAOYSA-N

> <FORMULA>
C16H28N4O8

> <MOLECULAR_WEIGHT>
404.42

> <EXACT_MASS>
404.190713878

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.84750414482669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl]acetic acid

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-7.551199204825897

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-0.5505413888920332

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6551845215866408

> <JCHEM_PKA_STRONGEST_BASIC>
9.283644040029925

> <JCHEM_POLAR_SURFACE_AREA>
162.16000000000003

> <JCHEM_REFRACTIVITY>
96.41479999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DOTA

> <JCHEM_VEBER_RULE>
0

> <NAME>
gadoteric acid

> <CAS>
72573-82-1

$$$$