Mrv1909 08112015302D          

 25 22  0  0  0  0            999 V2000
   -2.2857   -0.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7078    0.3847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7078   -0.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2857    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9968   -0.8700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9968    0.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747   -0.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4147   -0.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9968    1.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8678   -0.4516    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5747   -1.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078    0.4474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078   -0.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857    0.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9968   -0.8072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9968    0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5747   -0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4147   -0.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9968    1.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678   -0.3888    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5747   -1.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731    0.6985    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
   -0.8148    2.8015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371    2.8461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  3  2  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  7  2  0  0  0  0
  6  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 12  2  0  0  0  0
 16 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
 19 14  2  0  0  0  0
 20 17  2  0  0  0  0
 21 18  1  0  0  0  0
 22 18  2  0  0  0  0
 17 13  1  0  0  0  0
  4  1  2  0  0  0  0
M  CHG  3  10  -1  21  -1  23   2
M  END
> <DATABASE_ID>
DBSALT002965

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.[Zn++].[O-]C(=O)C1=CC(=O)NC(=O)N1.[O-]C(=O)C1=CC(=O)NC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/2C5H4N2O4.2H2O.Zn/c2*8-3-1-2(4(9)10)6-5(11)7-3;;;/h2*1H,(H,9,10)(H2,6,7,8,11);2*1H2;/q;;;;+2/p-2

> <INCHI_KEY>
KAXHRUFHOVCLAS-UHFFFAOYSA-L

> <FORMULA>
C10H10N4O10Zn

> <MOLECULAR_WEIGHT>
411.59

> <EXACT_MASS>
409.968835

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0162239275427305

> <JCHEM_AVERAGE_POLARIZABILITY>
12.014741096540371

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
zinc(2+) bis(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate) dihydrate

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-1.227664501

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.781577636043496

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6352223431108714

> <JCHEM_PKA_STRONGEST_BASIC>
-6.031557163303447

> <JCHEM_POLAR_SURFACE_AREA>
98.32999999999998

> <JCHEM_REFRACTIVITY>
44.111700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002965

> <NAME>
Zinc orotate dihydrate

> <DRUG_DRUGBANK_ID>
DB15720

> <DRUG_NAME>
Zinc orotate

> <CAS_NUMBER>
270083-97-1

> <UNII>
2R18GO895S

$$$$