8779
  -OEChem-05062403062D

 50 44  0     0  0  0  0  0  0999 V2000
    2.8660   -2.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 28  1  0  0  0  0
  7 28  2  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 29  2  0  0  0  0
 13 30  2  0  0  0  0
 14 31  2  0  0  0  0
 15 32  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 22  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 28  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 29  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 30  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 31  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 32  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  CHG  8   1   1   2   1   3   1   4   1   5   1   6  -1   8  -1   9  -1
M  CHG  2  10  -1  11  -1
M  END
> <PUBCHEM_COMPOUND_CID>
8779

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
454

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzPDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAAAADBgAQACAMAAAAIAACQCAAAAAAAAAAAAACIAAACQAAAACAQAAAAAACQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
pentasodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
pentasodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate

> <PUBCHEM_IUPAC_NAME_MARKUP>
pentasodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate

> <PUBCHEM_IUPAC_NAME>
pentasodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pentasodium;2-[bis[2-[bis(2-oxidanidyl-2-oxidanylidene-ethyl)amino]ethyl]amino]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pentasodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H23N3O10.5Na/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;5*+1/p-5

> <PUBCHEM_IUPAC_INCHIKEY>
LQPLDXQVILYOOL-UHFFFAOYSA-I

> <PUBCHEM_EXACT_MASS>
503.0480652

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18N3Na5O10

> <PUBCHEM_MOLECULAR_WEIGHT>
503.26

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

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

> <PUBCHEM_CACTVS_TPSA>
210

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
503.0480652

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
6

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$