Mrv0541 02241221402D
25 20 0 0 0 0 999 V2000
0.0000 0.0000 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0
1.1196 0.0000 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0
0.0000 -3.0061 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0
2.0036 -3.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8286 -3.6020 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.8286 -4.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6536 -3.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8286 -2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5430 -2.3645 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.9555 -3.0789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1305 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2575 -1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2582 -7.0934 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.5437 -7.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5437 -8.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8293 -7.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1148 -7.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5273 -8.2204 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
0.2977 -6.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1227 -6.7914 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.1148 -6.0770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5997 -7.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3141 -7.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5691 -6.7213 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
2.0286 -7.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
17 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
M CHG 7 1 3 2 3 3 1 13 -1 18 -1 20 -1 24 -1
M END
> <DATABASE_ID>
NP0338591
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[Na+].[Fe+3].[Fe+3].OP(O)(=O)CP(O)(O)=O.[O-]C(=O)CC([O-])(CC([O-])=O)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H7O7.CH6O6P2.2Fe.Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;2-8(3,4)1-9(5,6)7;;;/h1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2,(H2,2,3,4)(H2,5,6,7);;;/q-1;;2*+3;+1/p-3
> <INCHI_KEY>
RBQYQHNTEZSIOM-UHFFFAOYSA-K
> <FORMULA>
C7H10Fe2NaO13P2
> <MOLECULAR_WEIGHT>
498.774
> <EXACT_MASS>
498.819317371
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
13.967850506381321
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
3
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
diiron(3+) ion sodium (phosphonomethyl)phosphonic acid 2-oxidopropane-1,2,3-tricarboxylate
> <JCHEM_LOGP>
-1.3226874519999998
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
4.674836176324001
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0479515131680714
> <JCHEM_PKA_STRONGEST_BASIC>
-4.185693450231931
> <JCHEM_POLAR_SURFACE_AREA>
143.45
> <JCHEM_REFRACTIVITY>
78.6855
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
diiron(3+) ion sodium methylene diphosphonate 2-oxidopropane-1,2,3-tricarboxylate
> <JCHEM_VEBER_RULE>
0
$$$$