Mrv1718004101813132D          

 31 26  0  0  0  0            999 V2000
   -3.5149    1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5149   -0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695   -0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685    2.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891    0.3597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994    0.3597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685    2.8348    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7994    2.0070    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0540   -0.4637    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2262   -0.4637    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9160   -0.4637    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0798    1.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5149   -1.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.7632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262    2.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695   -1.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891   -0.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5149    0.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994   -0.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004    0.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530    0.7632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530    1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695    0.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798    0.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053    2.5727    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -1.4392   -2.6601    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.4159   -2.8348    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.2262   -2.5353    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 19  1  0  0  0  0
  8  5  1  0  0  0  0
  9  1  1  0  0  0  0
 10  4  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  5  2  0  0  0  0
 14  2  2  0  0  0  0
 15  3  2  0  0  0  0
 16  1  2  0  0  0  0
 17  4  2  0  0  0  0
 18  6  1  0  0  0  0
 19  1  1  0  0  0  0
 20  7  1  0  0  0  0
 21  6  1  0  0  0  0
 22 26  1  0  0  0  0
 23 22  1  0  0  0  0
 24 27  1  0  0  0  0
 25  7  1  0  0  0  0
 26 25  1  0  0  0  0
 27 22  1  0  0  0  0
M  CHG  8   8  -1   9  -1  10  -1  11  -1  12  -1  28   2  29   1  30   1
M  CHG  1  31   1
M  END
> <DATABASE_ID>
DBSALT002670

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].[Na+].[Ca++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CCN(CC([O-])=O)CC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H23N3O10.Ca.3Na/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;;;/q;+2;3*+1/p-5

> <INCHI_KEY>
AYFCVLSUPGCQKD-UHFFFAOYSA-I

> <FORMULA>
C14H18CaN3Na3O10

> <MOLECULAR_WEIGHT>
497.356

> <EXACT_MASS>
497.0311175

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
33.90376727803536

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium trisodium 2-[bis({2-[bis(carboxymethyl)amino]ethyl})amino]acetate

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
-6.273562251913112

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.3345681026566747

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.948378830553791

> <JCHEM_PKA_STRONGEST_BASIC>
8.820682146675207

> <JCHEM_POLAR_SURFACE_AREA>
210.36999999999998

> <JCHEM_REFRACTIVITY>
140.63479999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium trisodium [bis({2-[bis(carboxymethyl)amino]ethyl})amino]acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002670

> <SECONDARY_ACCESSION_NUMBERS>
DB06805

> <NAME>
Pentetate calcium trisodium

> <DRUG_DRUGBANK_ID>
DB14007

> <DRUG_NAME>
Pentetic acid

> <CAS_NUMBER>
12111-24-9

> <UNII>
G79YN26H5B

$$$$