Mrv1652309011622472D          

 34 36  0  0  0  0            999 V2000
    0.0354    0.2268    0.0000 In  0  1  0  0  0  0  0  0  0  0  0  0
   -0.8735   -0.7630    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1591    1.2580    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5187   -0.4331    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8736    0.8868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880    0.4331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898   -1.2580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880    0.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880    1.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043   -1.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025    0.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    1.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043   -2.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880   -0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8736    1.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187   -1.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169    0.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    2.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187   -2.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025    1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169    1.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898   -2.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -0.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8736    2.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2332   -1.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169   -0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880    2.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2332   -2.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736    1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245   -1.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169    0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245   -2.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 29  2  0  0  0  0
  6  9  1  0  0  0  0
  6 30  2  0  0  0  0
  7 10  1  0  0  0  0
  7 31  2  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 12 18  1  0  0  0  0
 12 21  1  0  0  0  0
 13 19  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  2  0  0  0  0
 15 24  2  0  0  0  0
 16 25  2  0  0  0  0
 17 26  2  0  0  0  0
 18 27  2  0  0  0  0
 19 28  2  0  0  0  0
 20 32  2  0  0  0  0
 21 33  2  0  0  0  0
 22 34  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  CHG  4   1   3   2  -1   3  -1   4  -1
M  ISO  1   1 111
M  END
> <DATABASE_ID>
DB09473

> <DATABASE_NAME>
drugbank

> <SMILES>
[111In+3].[O-]C1=CC=CC2=C1N=CC=C2.[O-]C1=CC=CC2=C1N=CC=C2.[O-]C1=CC=CC2=C1N=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/3C9H7NO.In/c3*11-8-5-1-3-7-4-2-6-10-9(7)8;/h3*1-6,11H;/q;;;+3/p-3/i;;;1-4

> <INCHI_KEY>
AEGSYIKLTCZUEZ-FZTWWWDYSA-K

> <FORMULA>
C27H18InN3O3

> <MOLECULAR_WEIGHT>
543.364

> <EXACT_MASS>
543.039927129

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
14.482147243858414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(111In)indium(3+) ion tris(quinolin-8-olate)

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
1.8273351496666665

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.357697226795183

> <JCHEM_PKA_STRONGEST_BASIC>
4.827847757000724

> <JCHEM_POLAR_SURFACE_AREA>
35.95

> <JCHEM_REFRACTIVITY>
52.51050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(111In)indium(3+) ion tris(quinolin-8-olate)

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09473

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Indium In-111 oxyquinoline

> <SYNONYMS>
In-111 oxyquinoline; Indium (111 In) oxyquinoline; Indium (In111) oxine; Indium (In111) oxyquinoline; Indium 111In oxyquinoline; Indium In-111 oxine; Indium In111 oxine; Indium-111 oxine; Indium-111 oxyquinoline

> <PRODUCTS>
Indium 111 Oxyquinolone; Indium In 111 Oxyquinoline; Indium in 111 Oxyquinoline

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