789
  Mrv0541 02231215002D          

 54 50  0  0  1  0            999 V2000
    9.6808    6.0309    0.0000 Gd  0  1  0  0  0  0  0  0  0  0  0  0
    3.3009    5.5297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6886    8.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    7.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4031   10.8035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    7.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9741   10.8035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    5.5297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1175    8.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    6.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5466    9.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2533    2.3183    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.8243    2.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6823    6.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1099    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9678    5.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8243    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3954    6.4434    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.2519    2.7308    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.1099    5.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9664    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8243    3.9683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5388    6.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3954    2.3183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    6.7672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5451    9.9785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    6.3547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6886    9.5660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0154    6.7672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4031    9.9785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5864    6.7672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9741    9.9785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7299    6.3547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1175    9.5660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8243    4.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1099    3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    6.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2596    9.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5388    5.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1099    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    6.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8320    9.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5388    3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2533    6.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3954    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8243    6.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6808    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5388    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    6.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8307    9.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9678    6.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1099    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1099    6.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9664    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 27  2  1  6  0  0  0
 28  3  1  6  0  0  0
 29  4  1  6  0  0  0
 30  5  1  6  0  0  0
 31  6  1  6  0  0  0
 32  7  1  6  0  0  0
 33  8  1  1  0  0  0
 34  9  1  1  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 48  1  0  0  0  0
 13 48  2  0  0  0  0
 14 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 51  2  0  0  0  0
 17 52  2  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 53  2  0  0  0  0
 21 54  2  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 43  1  0  0  0  0
 23 39  1  0  0  0  0
 23 44  1  0  0  0  0
 23 46  1  0  0  0  0
 24 40  1  0  0  0  0
 24 45  1  0  0  0  0
 24 47  1  0  0  0  0
 25 37  1  0  0  0  0
 25 49  1  0  0  0  0
 26 38  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  1  0  0  0  0
 27 31  1  0  0  0  0
 28 30  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 37  1  0  0  0  0
 32 38  1  0  0  0  0
 33 41  1  0  0  0  0
 34 42  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 43 48  1  0  0  0  0
 44 51  1  0  0  0  0
 45 52  1  0  0  0  0
 46 53  1  0  0  0  0
 47 54  1  0  0  0  0
M  CHG  4   1   3  12  -1  18  -1  19  -1
M  END
> <DATABASE_ID>
DB00789

> <DATABASE_NAME>
drugbank

> <SMILES>
[Gd+3].CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H23N3O10.2C7H17NO5.Gd/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;2*1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);2*4-13H,2-3H2,1H3;/q;;;+3/p-3/t;2*4-,5+,6+,7+;/m.00./s1

> <INCHI_KEY>
InChIKey=LGMLJQFQKXPRGA-VPVMAENOSA-K

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
34.16569751406804

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
938.260314726

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C28H54GdN5O20

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
gadolinium(3+) ion bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol) 2-[bis({2-[(carboxylatomethyl)(carboxymethyl)amino]ethyl})amino]acetate

> <JCHEM_LOGP>
-6.370276478884105

> <JCHEM_MASS>
938

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.3933884905345035

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.09370801622671898

> <JCHEM_PKA_STRONGEST_BASIC>
9.587805862947135

> <JCHEM_POLAR_SURFACE_AREA>
204.71

> <JCHEM_REFRACTIVITY>
118.96059999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
gadolinium(3+) H2dtpa bis(meglumine)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00789

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Gadopentetate dimeglumine

> <SYNONYMS>
Gd-DTPA

> <BRANDS>
Magnevist

$$$$