Mrv0541 05221322412D          
 
 40 37  0  0  0  0            999 V2000
   12.7407   -7.1925    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.7288   -5.2416    0.0000 Gd  0  1  0  0  0  0  0  0  0  0  0  0
    6.0540   -3.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3395   -3.6654    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0542   -2.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8791   -3.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6349   -4.9089    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6349   -5.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474   -6.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0639   -7.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7783   -6.9714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494   -6.1464    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3494   -6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4929   -7.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2073   -6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2073   -6.1464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9218   -5.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9218   -4.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2073   -4.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2073   -3.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4929   -3.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7783   -3.6713    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8242   -5.9512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -7.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9218   -6.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6275   -6.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3278   -6.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276   -5.3215    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.4929   -2.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6247   -4.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3392   -4.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3392   -5.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0537   -6.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7682   -5.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7682   -4.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0537   -4.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4710   -6.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1855   -5.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9000   -6.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7407   -7.1925    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 11  1  0  0  0  0
  8 23  2  0  0  0  0
 13 24  2  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  6 19  1  0  0  0  0
 21 29  2  0  0  0  0
 18 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  CHG  8   1   1   2   3   4  -1   7  -1  12  -1  22  -1  28  -1  40   1
M  STY  1   1 MUL
M  SCN  1   1 HT 
M  SAL   1  2   1  40
M  SPA   1  1   1
M  SDI   1  4   12.1690   -7.7139   12.1690   -6.6001
M  SDI   1  4   13.5303   -6.6001   13.5303   -7.7139
M  SMT   1 2
M  END
> <DATABASE_ID>
DBSALT000091

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].[Gd+3].CCOC1=CC=C(CC(CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)N(CC([O-])=O)CC([O-])=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H33N3O11.Gd.2Na/c1-2-37-18-5-3-16(4-6-18)9-17(26(14-22(33)34)15-23(35)36)10-24(11-19(27)28)7-8-25(12-20(29)30)13-21(31)32;;;/h3-6,17H,2,7-15H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36);;;/q;+3;2*+1/p-5

> <INCHI_KEY>
SLYTULCOCGSBBJ-UHFFFAOYSA-I

> <FORMULA>
C23H28GdN3Na2O11

> <MOLECULAR_WEIGHT>
725.71

> <EXACT_MASS>
726.076023636

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.4131542566319784

> <JCHEM_AVERAGE_POLARIZABILITY>
49.99296587337398

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
gadolinium(3+) disodium 2-({2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl}({2-[bis(carboxylatomethyl)amino]ethyl})amino)acetate

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
-4.064481160871556

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.4504296578670766

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9983250094153355

> <JCHEM_PKA_STRONGEST_BASIC>
9.221582612358686

> <JCHEM_POLAR_SURFACE_AREA>
219.59999999999997

> <JCHEM_REFRACTIVITY>
180.8843999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000091

> <NAME>
Gadoxetate disodium

> <DRUG_DRUGBANK_ID>
DB08884

> <DRUG_NAME>
Gadoxetic acid

> <CAS_NUMBER>
135326-22-6

> <UNII>
HOY74VZE0M

$$$$