Mrv1572004061616052D          

 20 15  0  0  0  0            999 V2000
   -2.5487    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8507    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487    1.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9776    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632    2.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342    2.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9776   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6921    0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439    1.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814    0.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064    0.6248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564    0.6248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6921    0.8034    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141   -2.3644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463   -2.3644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 16 15  3  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001860

> <DATABASE_NAME>
drugbank

> <SMILES>
[H].[H].[CaH2].CNC#N.OC(=O)CC(O)(CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7.C2H4N2.Ca.4H/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-4-2-3;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);4H,1H3;;;;;

> <INCHI_KEY>
NEZBLMYXHFALIF-UHFFFAOYSA-N

> <FORMULA>
C8H16CaN2O7

> <MOLECULAR_WEIGHT>
292.301

> <EXACT_MASS>
292.0583418

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
15.499157687832156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxypropane-1,2,3-tricarboxylic acid cyano(methyl)amine calcium dihydride

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-1.3226874519999998

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.674836176324

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0479515131680732

> <JCHEM_PKA_STRONGEST_BASIC>
-4.185693450231931

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
35.623900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
citric acid cyano(methyl)amine calcium dihydride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001860

> <NAME>
Citrated calcium carbimide

> <DRUG_DRUGBANK_ID>
DB09116

> <DRUG_NAME>
Calcium carbimide

> <CAS_NUMBER>
8013-88-5

> <UNII>
21ZCD2AA4H

$$$$