Mrv1572004191601082D          

  3  1  0  0  0  0            999 V2000
    2.4750   -0.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
M  CHG  3   1  -1   2  -1   3   2
M  END
> <DATABASE_ID>
CHEM004005

> <DATABASE_NAME>
chemdb

> <SMILES>
[Ca++].[C-]#[C-]

> <INCHI_IDENTIFIER>
InChI=1S/C2.Ca/c1-2;/q-2;+2

> <INCHI_KEY>
UIXRSLJINYRGFQ-UHFFFAOYSA-N

> <FORMULA>
C2Ca

> <MOLECULAR_WEIGHT>
64.1

> <EXACT_MASS>
63.9625909

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
2.346655093973794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium acetylene

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
0.15384704066666668

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
5.4

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium acetylene

> <JCHEM_VEBER_RULE>
1

> <NAME>
Calcium carbide

> <CAS>
75-20-7

$$$$