Mrv1572004251600182D          

 29 24  0  0  0  0            999 V2000
    0.4806    0.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806    0.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036   -0.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484   -0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339   -0.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    1.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    1.3784    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4161   -1.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161   -0.2716    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9484   -1.5091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628   -0.2716    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6464    0.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2113    0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9093   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2113    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7343   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7824   -0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4968   -0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4968    1.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9258    1.5610    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1468   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468   -1.5179    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7824   -1.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0679   -0.0890    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0843    0.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484    1.7909    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    1.8286    0.4428    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -2.3773    0.1409    0.0000 Ca  0  2  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 14  1  0  0  0  0
 17 15  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 22 17  2  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
M  CHG  8   8  -1  10  -1  12  -1  21  -1  23  -1  25  -1  27   2  28   2
M  CHG  1  29   2
M  END
> <DATABASE_ID>
DB11093

> <DATABASE_NAME>
drugbank

> <SMILES>
[Ca++].[Ca++].[Ca++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C6H8O7.3Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6

> <INCHI_KEY>
FNAQSUUGMSOBHW-UHFFFAOYSA-H

> <FORMULA>
C12H10Ca3O14

> <MOLECULAR_WEIGHT>
498.432

> <EXACT_MASS>
497.8948277

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
14.227786958814349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tricalcium bis(2-hydroxypropane-1,2,3-tricarboxylate)

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
-1.3226874519999998

> <ALOGPS_LOGS>
-2.08

> <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>
140.61999999999998

> <JCHEM_REFRACTIVITY>
68.13520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tricalcium dicitrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11093

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Calcium citrate

> <SYNONYMS>
tricalcium citrate

> <PRODUCTS>
AzesChew; Bakanasan Calcium Citrate Powder; BasoSAN; Bodysmarts With Calcium; Cal-citrus; Cal-mag (one To One) With Potass & Zinc; Cal-mag Complete With Zinc, C and D; Cal-mag With Vitamin D; Calcium & Magnesium With Vitamin D; Calcium 350 Mg (calcium Citrate) - Caplet; Calcium 350 Mg (calcium Citrate) Caplet; Calcium Citrate; Calcium Citrate 300mg; Calcium Citrate Tab 350mg; Calcium Citrate W Vitamin D Tab; Calcium Citrate With Vitamin D; Calcium Citrate and Vitamin D 200mg/160iu; Calcium Magnesium 2:1 Tablets With Vitamin D; Calcium and Mag-potass and Zinc Cap; Calcium and Magnesium Citrate With Vitamin D; Calcium and Magnesium Citrate and Vitamin D 250mg/125mg/200iu; Calcium, Magnesium, Zinc and D; Calcium-magnesium Cap 1:1 W Vitamin D; Calcium-magnesium With K & Zn and Vitamin D3; Calcium/magnesium/vitamin D - Capsule; Children's Chewable Vit and Min Tab; CitraNatal 90 DHA; CitraNatal Assure; CitraNatal B-Calm; CitraNatal DHA; CitraNatal Essence; CitraNatal Harmony; CitraNatal Harmony 3.0; CitraNatal Medley; CitraNatal Rx; Citracal Liquitab - Evt; Citranatal B-calm; Citranatal Harmony 2.1; Citrate De Calcium Plus Vitamine D Et Zinc; Derma-force; Eden With Calcium and Vitamin D; Femidause; Focalgin 90 DHA; Focalgin CA; Folcyteine; Folene; Foltabs Prenatal; Foltabs Prenatal Plus DHA; G.A.S. Complex; INATAL Ultra; LiquiCal with Magnesium; Livita Adults; Livita Children; Magnacal; Mid-life Magnacal 2; Natalvirt 90dha; Natalvirt Ca; Nutravite Calcium Magnesium and Zinc Caps; Osteo Formula; Osteo-plus; Osteocit-D; Pnv Ob DHA; Prenaissance Plus; Prenatal Chelated Mineral; Re Ob 90 DHA; Remedient; Soluble Calcium Citrate 1200mg; Trinatal Ultra; VP CH Plus; VP CH Ultra; Vinacal; Virt-Tabs; Vp-CH-pnv; Zatean-CH

> <SALTS>
Calcium citrate malate; Calcium citrate tetrahydrate

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