Mrv0541 08301402152D          

  4  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ba  0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    0.0000    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -1.6500    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
M  END
> <DATABASE_ID>
T3D1127

> <DATABASE_NAME>
t3db

> <SMILES>
O.[Cu].[Y].[Ba]

> <INCHI_IDENTIFIER>
InChI=1S/Ba.Cu.H2O.Y/h;;1H2;

> <INCHI_KEY>
DRRYUYDUUMXTQQ-UHFFFAOYSA-N

> <FORMULA>
BaCuH2OY

> <MOLECULAR_WEIGHT>
307.794

> <EXACT_MASS>
307.75125494

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
barium copper hydrate yttrium

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-0.2

> <ALOGPS_LOGS>
-0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
0.0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
barium copper hydrate yttrium

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1127

> <NAME>
Yttrium barium copper oxide

> <CAS>
107539-20-8

> <SYNONYMS>
Barium copper yttrium oxide; Barrier copper yttrium oxide; Yba(2)Cu(3)O(7); Yba2Cu3O7

> <TYPES>
Inorganic Compound; Barium Compound; Copper Compound; Industrial/Workplace Toxin; Synthetic Compound

$$$$