Mrv1718007121815282D          

 40 36  0  0  1  0            999 V2000
   -2.1434    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    0.2357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.1768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.2357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2357    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4581    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725   -0.1269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8870    0.2856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6015   -0.1269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3160    0.2856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0304   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7449    0.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0304   -0.9519    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3160    1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6015   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870    1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436   -0.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236   -3.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091   -3.8893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4946   -3.4768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2198   -3.8893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9343   -3.4768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6488   -3.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633   -3.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488   -4.7143    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9343   -2.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -4.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -2.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091   -4.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380   -3.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.6482    0.0000 Cr  0  1  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  1  0  0  0
  4 10  1  1  0  0  0
  3 11  1  1  0  0  0
  2 12  1  6  0  0  0
  1 13  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  2  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  1  0  0  0
 17 23  1  1  0  0  0
 16 24  1  1  0  0  0
 15 25  1  6  0  0  0
 14 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 31 35  1  1  0  0  0
 30 36  1  1  0  0  0
 29 37  1  1  0  0  0
 28 38  1  6  0  0  0
 27 39  1  0  0  0  0
M  CHG  4   8  -1  21  -1  34  -1  40   3
M  END
> <DATABASE_ID>
DB14528

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cr+3].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/3C6H12O7.Cr/c3*7-1-2(8)3(9)4(10)5(11)6(12)13;/h3*2-5,7-11H,1H2,(H,12,13);/q;;;+3/p-3/t3*2-,3-,4+,5-;/m111./s1

> <INCHI_KEY>
ANPGUZATXCGJJH-OPDGVEILSA-K

> <FORMULA>
C18H33CrO21

> <MOLECULAR_WEIGHT>
637.437

> <EXACT_MASS>
637.091939

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
16.62222025293751

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chromium(3+) tris((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-3.4097443106666665

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.593710458724516

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3882055743218547

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974220927705365

> <JCHEM_POLAR_SURFACE_AREA>
141.28

> <JCHEM_REFRACTIVITY>
49.10809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chromium(3+) tris(D-gluconate)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14528

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT002356

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Chromium gluconate

$$$$