Mrv1652311101619242D          

 30 26  0  0  0  0            999 V2000
   -0.7144    3.0937    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.8562    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -2.8578   -3.0937    0.0000 In  0  1  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.2687    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.4437    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -2.2687    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.4437    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -2.2687    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 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
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  CHG  8   1   1   2   1   3   3   4  -1  15  -1  19  -1  26  -1  30  -1
M  ISO  1   3 111
M  END
> <DATABASE_ID>
DBSALT002473

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].[111In+3].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CCN(CC([O-])=O)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H23N3O10.In.2Na/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;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;;/q;+3;2*+1/p-5/i;1-4;;

> <INCHI_KEY>
JKGXLBAWNSPIFF-LWQDMHIUSA-I

> <FORMULA>
C14H18InN3Na2O10

> <MOLECULAR_WEIGHT>
545.194

> <EXACT_MASS>
544.98386803

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.60888913785929

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(111In)indium(3+) ion disodium 2-[bis({2-[bis(carboxymethyl)amino]ethyl})amino]acetate

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
-6.27356225191311

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.3345681026566734

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.948378830553791

> <JCHEM_PKA_STRONGEST_BASIC>
8.820682146675209

> <JCHEM_POLAR_SURFACE_AREA>
210.37

> <JCHEM_REFRACTIVITY>
140.63479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(111In)indium(3+) ion disodium [bis({2-[bis(carboxymethyl)amino]ethyl})amino]acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002473

> <NAME>
Indium In-111 pentetate disodium

> <DRUG_DRUGBANK_ID>
DB09425

> <DRUG_NAME>
Indium In-111 pentetate

> <CAS_NUMBER>
60662-14-8

> <UNII>
7UIT3ZGC8E

$$$$