Mrv1718011211716362D          

 31 29  0  0  0  0            999 V2000
   -5.9382    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -2.1496    0.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396    0.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615   -1.8526    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3396   -1.8526    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4489   -0.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0522   -0.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622    1.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389    1.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7030    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9382    0.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9382   -0.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622   -0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270   -0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615   -1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396   -1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867   -1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9145   -1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9145    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2992   -0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018   -0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2992    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496    1.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514    1.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370    1.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640    1.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5225    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 15  1  0  0  0  0
  2 27  1  0  0  0  0
  3 16  1  0  0  0  0
  3 28  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 17  2  0  0  0  0
  7 18  2  0  0  0  0
  8 27  2  0  0  0  0
  9 28  2  0  0  0  0
 10 31  2  0  0  0  0
 11 31  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  CHG  3   1   2   4  -1   5  -1
M  END
> <DATABASE_ID>
DB13612

> <DATABASE_NAME>
drugbank

> <SMILES>
[Ca++].NC(N)=O.CC(=O)OC1=CC=CC=C1C([O-])=O.CC(=O)OC1=CC=CC=C1C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C9H8O4.CH4N2O.Ca/c2*1-6(10)13-8-5-3-2-4-7(8)9(11)12;2-1(3)4;/h2*2-5H,1H3,(H,11,12);(H4,2,3,4);/q;;;+2/p-2

> <INCHI_KEY>
VYMUGTALCSPLDM-UHFFFAOYSA-L

> <FORMULA>
C19H18CaN2O9

> <MOLECULAR_WEIGHT>
458.436

> <EXACT_MASS>
458.0638211

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
16.51154766508922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
calcium urea bis(2-(acetyloxy)benzoate)

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
1.238089698333333

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4147992082888385

> <JCHEM_PKA_STRONGEST_BASIC>
-7.144798751338897

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
55.28370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbasalate calcium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13612

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Carbaspirin calcium

> <SYNONYMS>
Carbasalate calcium; Carbasalato calcico; Carbasalatum calcicum; Carbaspirin calcium

$$$$