Mrv1909 10162002492D          

 33 28  0  0  0  0            999 V2000
    1.0912   -1.7052    0.0000 Gd  0  1  0  0  0  0  0  0  0  0  0  0
   -1.3270    2.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707    1.7554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910    1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2324    2.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347    0.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5449    0.4059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019   -0.6748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8582    0.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379    0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2613   -0.1353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409    0.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972    0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5738    1.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9769    1.2141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331    2.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050   -0.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284   -1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5082   -1.2161    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5722   -2.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254   -1.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691   -2.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926   -2.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3894   -2.2949    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1682    0.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479    0.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5714    1.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043   -0.1335    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1332    0.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992   -0.8607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769    1.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 20 22  2  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 28  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
M  CHG  4   1   3  21  -1  26  -1  30  -1
M  END
> <DATABASE_ID>
DBSALT000888

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.[Gd+3].CNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NC)CC([O-])=O)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H29N5O8.Gd.3H2O/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);;3*1H2/q;+3;;;/p-3

> <INCHI_KEY>
WYKPQCVMUQQKCL-UHFFFAOYSA-K

> <FORMULA>
C16H32GdN5O11

> <MOLECULAR_WEIGHT>
627.71

> <EXACT_MASS>
628.13394

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.6692406983034476

> <JCHEM_AVERAGE_POLARIZABILITY>
40.059092001181895

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
gadolinium(3+) 2-[bis({2-[(carboxylatomethyl)[(methylcarbamoyl)methyl]amino]ethyl})amino]acetate trihydrate

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
-8.739639080391429

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.6200119201237124

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0195322990510363

> <JCHEM_PKA_STRONGEST_BASIC>
8.344335479847869

> <JCHEM_POLAR_SURFACE_AREA>
188.31

> <JCHEM_REFRACTIVITY>
132.39839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorine dioxide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000888

> <NAME>
Gadodiamide hydrate

> <DRUG_DRUGBANK_ID>
DB00225

> <DRUG_NAME>
Gadodiamide

> <CAS_NUMBER>
122795-43-1

> <UNII>
0RPE15QPL0

$$$$