Mrv1718007121815292D          

 28 27  0  0  0  0            999 V2000
   -0.5716   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7431   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720   -1.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576   -1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    1.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720    1.4208    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2860    1.6500    0.0000 Cr  0  1  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  CHG  4   9  -1  18  -1  27  -1  28   3
M  END
> <DATABASE_ID>
DB14529

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cr+3].[O-]C(=O)C1=CN=CC=C1.[O-]C(=O)C1=CN=CC=C1.[O-]C(=O)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/3C6H5NO2.Cr/c3*8-6(9)5-2-1-3-7-4-5;/h3*1-4H,(H,8,9);/q;;;+3/p-3

> <INCHI_KEY>
MSPQQAUTCRWLGR-UHFFFAOYSA-K

> <FORMULA>
C18H12CrN3O6

> <MOLECULAR_WEIGHT>
418.305

> <EXACT_MASS>
418.013116

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
10.856422900470635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
chromium(3+) tris(pyridine-3-carboxylate)

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
-0.16644564754087304

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.785610419861248

> <JCHEM_PKA_STRONGEST_BASIC>
4.193250855836253

> <JCHEM_POLAR_SURFACE_AREA>
53.019999999999996

> <JCHEM_REFRACTIVITY>
41.9944

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chromium(III) nicotinate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14529

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001747

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Chromium nicotinate

> <SYNONYMS>
Chromium(III) nicotinate

> <PRODUCTS>
Adelgadina; Dayavite; DermaNIC; Foliflex; Folitin-Z; Multitam; Multitol-M; Omega-3 Rx Complete; Prenatrix; Prenatryl; Pretrate; Prometa; Ribotin-E; Venexa; Venexa FE; Ventrixyl; Ventrixyl Fe; Vitramyn; Vitranol; Vitranol Fe; Vitrexate; Vitrexate FE; Vitrexyl; Vitrexyl plus Iron; Zintrexyl-C

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