743
  Mrv0541 02231214582D          

 63 60  0  0  1  0            999 V2000
   10.4811   13.8108    0.0000 Gd  0  1  0  0  0  0  0  0  0  0  0  0
   11.5528    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    6.9054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6246    7.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2673    2.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    8.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8383    2.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    8.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9818    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    6.9054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4108    1.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    7.7304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7680    8.8607    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.0535    7.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7680   11.3357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3391   11.3357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1956   13.3983    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.4811   12.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3376   12.5733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7666   12.5733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0521    8.8607    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3376   10.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9100   11.3357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3391    9.6857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7666   10.9232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4093    1.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    8.1429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6246   10.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6246   10.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1956   10.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3391    8.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4811   11.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5528    1.0808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3009    7.7304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2673    1.4933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0154    8.1429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8383    1.4933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5864    8.1429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0535   10.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9100   12.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6246    8.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9818    1.0808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7299    7.7304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1239    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    7.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0535    8.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0521   11.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7666   10.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6963    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    8.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0535   10.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1956   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9100    7.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0521   12.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0521    9.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    7.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9100    6.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6246    5.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1956    5.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6246    5.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1956    5.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9100    4.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 33  2  1  6  0  0  0
 34  3  1  6  0  0  0
  4 41  1  0  0  0  0
  4 53  1  0  0  0  0
 35  5  1  6  0  0  0
 36  6  1  6  0  0  0
 37  7  1  6  0  0  0
 38  8  1  6  0  0  0
 42  9  1  1  0  0  0
 43 10  1  1  0  0  0
 11 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 46  1  0  0  0  0
 14 46  2  0  0  0  0
 15 51  1  0  0  0  0
 16 51  2  0  0  0  0
 17 52  1  0  0  0  0
 18 52  2  0  0  0  0
 19 54  1  0  0  0  0
 20 54  2  0  0  0  0
 21 55  1  0  0  0  0
 22 55  2  0  0  0  0
 23 28  1  0  0  0  0
 23 30  1  0  0  0  0
 23 40  1  0  0  0  0
 24 29  1  0  0  0  0
 24 31  1  0  0  0  0
 24 39  1  0  0  0  0
 25 32  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 44  1  0  0  0  0
 26 56  1  0  0  0  0
 27 45  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  1  0  0  0  0
 30 32  1  0  0  0  0
 31 41  1  0  0  0  0
 31 46  1  0  0  0  0
 33 35  1  0  0  0  0
 33 37  1  0  0  0  0
 34 36  1  0  0  0  0
 34 38  1  0  0  0  0
 35 42  1  0  0  0  0
 36 43  1  0  0  0  0
 37 44  1  0  0  0  0
 38 45  1  0  0  0  0
 39 51  1  0  0  0  0
 40 52  1  0  0  0  0
 42 49  1  0  0  0  0
 43 50  1  0  0  0  0
 47 54  1  0  0  0  0
 48 55  1  0  0  0  0
 53 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 59 61  1  0  0  0  0
 60 62  2  0  0  0  0
 61 63  2  0  0  0  0
 62 63  1  0  0  0  0
M  CHG  4   1   3  13  -1  17  -1  21  -1
M  END
> <DATABASE_ID>
DBSALT001794

> <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)C(COCC1=CC=CC=C1)C([O-])=O)CC([O-])=O)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H31N3O11.2C7H17NO5.Gd/c26-18(27)10-23(6-7-24(11-19(28)29)12-20(30)31)8-9-25(13-21(32)33)17(22(34)35)15-36-14-16-4-2-1-3-5-16;2*1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35);2*4-13H,2-3H2,1H3;/q;;;+3/p-3/t;2*4-,5+,6+,7+;/m.00./s1

> <INCHI_KEY>
OCDAWJYGVOLXGZ-VPVMAENOSA-K

> <FORMULA>
C36H62GdN5O21

> <MOLECULAR_WEIGHT>
1058.15

> <EXACT_MASS>
1058.317829604

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.4398182062253704

> <JCHEM_AVERAGE_POLARIZABILITY>
48.50619806208262

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
gadolinium(3+) bis((2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol) 8-(carboxylatomethyl)-5,11-bis(carboxymethyl)-1-phenyl-2-oxa-5,8,11-triazatridecane-4,13-dioate

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
-4.332636039099354

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.4168107179810883

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.016467338729301

> <JCHEM_PKA_STRONGEST_BASIC>
8.825911627637074

> <JCHEM_POLAR_SURFACE_AREA>
213.94

> <JCHEM_REFRACTIVITY>
154.36199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001794

> <NAME>
Gadobenate dimeglumine

> <DRUG_DRUGBANK_ID>
DB00743

> <DRUG_NAME>
Gadobenic acid

> <CAS_NUMBER>
127000-20-8

> <UNII>
3Q6PPC19PO

$$$$