Mrv1652306161700252D          

 28 26  0  0  0  0            999 V2000
   -0.7144   -0.2062    0.0000 C   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
    1.4289    0.2062    0.0000 C   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
   -2.8578    0.2062    0.0000 C   0  0  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    0.2062    0.0000 C   0  0  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
    0.7144    1.4437    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
   -2.8578   -1.4437    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
    2.8578   -1.4437    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
   -2.1434   -0.2062    0.0000 N   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
    0.7144    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0312    0.0000 O   0  5  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
   -2.8578   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.0312    0.0000 O   0  5  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  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  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6187    0.0000 In  0  1  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  5  1  0  0  0  0
 16  3  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  4  1  0  0  0  0
 17  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 19 10  1  0  0  0  0
 20 11  2  0  0  0  0
 21 11  1  0  0  0  0
 22 12  2  0  0  0  0
 23 12  1  0  0  0  0
 24 13  2  0  0  0  0
 25 13  1  0  0  0  0
 26 14  2  0  0  0  0
 27 14  1  0  0  0  0
M  CHG  4  19  -1  21  -1  23  -1  28   3
M  ISO  1  28 111
M  END
> <DATABASE_ID>
DB09425

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H23N3O10.In/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/p-3/i;1-4

> <INCHI_KEY>
BLALCKLYSDDAOC-JWFOFJTQSA-K

> <FORMULA>
C14H20InN3O10

> <MOLECULAR_WEIGHT>
501.23

> <EXACT_MASS>
501.019979533

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.90875222130251

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-6.27356225191311

> <ALOGPS_LOGS>
-2.03

> <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>
204.70999999999995

> <JCHEM_REFRACTIVITY>
118.9606

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.71e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09425

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Indium In-111 pentetate

> <SYNONYMS>
Indium (111In) pentetic acid; Indium In 111 pentetate; Indium In-111 pentetate

> <PRODUCTS>
In-111 DTPA; Indium DTPA In 111

> <SALTS>
Indium In-111 pentetate disodium

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