Mrv1909 08112015282D          

 23 22  0  0  0  0            999 V2000
   -2.2858   -0.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080    0.3848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080   -0.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858    0.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9970   -0.8700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9970    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748   -0.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149   -0.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9970    1.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8678   -0.4517    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5748   -1.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858   -0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080    0.4475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080   -0.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858    0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9970   -0.8072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9970    0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748   -0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4149   -0.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9970    1.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678   -0.3890    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5748   -1.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732    0.6985    0.0000 Zn  0  2  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>
DB15720

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
YNMDOZLVAPMCBD-UHFFFAOYSA-L

> <FORMULA>
C10H6N4O8Zn

> <MOLECULAR_WEIGHT>
375.56

> <EXACT_MASS>
373.947705

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <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)

> <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>
DB15720

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Zinc orotate

> <SYNONYMS>
Orotate zinc; Zinc diorotate; Zinc orotate

> <SALTS>
Zinc orotate dihydrate

$$$$