121841
  -OEChem-05042413392D

 56 56  0     0  0  0  0  0  0999 V2000
    2.6147    3.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8879   -3.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8356    3.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2194   -2.9872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886    1.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397   -1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1036    3.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9934   -1.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715    1.0727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715   -1.3415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1036    1.0727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0105   -1.5310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715    1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374   -1.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375    1.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445   -1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644   -0.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5105   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644    0.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1036    0.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888    1.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127   -2.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9696    1.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6192   -2.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974    2.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -2.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9696    2.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6107   -2.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595    0.4901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2110    1.6716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453   -0.7271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0754   -0.5208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5367   -2.1454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3066   -2.3517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9906   -0.2727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9828   -1.0666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7040    0.2273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5223    0.2885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8390    2.0476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6361    2.0476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3544    0.9025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655    0.2051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655   -0.4740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3544   -1.1714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5941    2.1308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9618    2.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667   -2.9251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303   -2.3615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1816    0.9901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5802    1.6803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0693   -2.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8057   -2.9157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891   -3.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8356    3.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8341   -2.9063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 53  1  0  0  0  0
  2 26  1  0  0  0  0
  2 54  1  0  0  0  0
  3 27  1  0  0  0  0
  3 55  1  0  0  0  0
  4 28  1  0  0  0  0
  4 56  1  0  0  0  0
  5 25  2  0  0  0  0
  6 26  2  0  0  0  0
  7 27  2  0  0  0  0
  8 28  2  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
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 12 18  1  0  0  0  0
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 13 15  1  0  0  0  0
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 15 40  1  0  0  0  0
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 16 34  1  0  0  0  0
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 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 25  1  0  0  0  0
 21 45  1  0  0  0  0
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 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 27  1  0  0  0  0
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 24 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121841

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
447

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAAAADBgAQACAMAAgAIAACQCAAAAAAAAAAAAACIAAACQAAAACAQAAAAAACQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4,7,10-tris(2-hydroxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H28N4O8/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
WDLRUFUQRNWCPK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-10.6

> <PUBCHEM_EXACT_MASS>
404.19071386

> <PUBCHEM_MOLECULAR_FORMULA>
C16H28N4O8

> <PUBCHEM_MOLECULAR_WEIGHT>
404.42

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
162

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.19071386

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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

$$$$