6207
  -OEChem-05302104152D

 50 49  0     0  0  0  0  0  0999 V2000
    7.1962    2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    5.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    2.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    3.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    5.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    5.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    5.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    5.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -3.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 21  1  0  0  0  0
  2 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 47  1  0  0  0  0
  4 24  1  0  0  0  0
  4 48  1  0  0  0  0
  5 25  1  0  0  0  0
  5 49  1  0  0  0  0
  6 26  1  0  0  0  0
  6 50  1  0  0  0  0
  7 23  2  0  0  0  0
  8 24  2  0  0  0  0
  9 25  2  0  0  0  0
 10 26  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 23  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 24  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 25  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 26  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6207

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
397

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAAAADhgAYACAMABgAIAACQCAAAAAAAAAAAAACIAAADAAAAACADAAAAAACSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[2-[2-[bis(2-hydroxy-2-oxoethyl)amino]ethoxy]ethoxy]ethyl-(2-hydroxy-2-oxoethyl)amino]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
DEFVIWRASFVYLL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-6.2

> <PUBCHEM_EXACT_MASS>
380.14309497

> <PUBCHEM_MOLECULAR_FORMULA>
C14H24N2O10

> <PUBCHEM_MOLECULAR_WEIGHT>
380.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(COCCOCCN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(COCCOCCN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
174

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.14309497

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
