57054
  -OEChem-06181302072D

 73 76  0     0  0  0  0  0  0999 V2000
    9.8744    3.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0458    3.0590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7194    2.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7014    4.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0458    1.4410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8744    1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4580    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9969    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8059    3.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0670    0.8559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4985    1.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2210    3.2955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 27  1  0  0  0  0
  2 19  1  0  0  0  0
  2 29  1  0  0  0  0
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  9 72  1  0  0  0  0
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 16 28  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
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 17 45  1  0  0  0  0
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 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
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 23 48  1  0  0  0  0
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 25 51  1  0  0  0  0
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 29 54  1  0  0  0  0
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 31 57  1  0  0  0  0
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 34 62  1  0  0  0  0
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 35 61  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
57054

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1080

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgB/AAAHgAACAAADAzhmgY+ztMIFkCoArX3XAaCiCA/YiAI2CHvbNgPJrrEtb+Peajmxhnb+cfa/7/+CQABAgAIEAASAAIEABAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[6-[bis(carboxymethyl)amino]-5-[2-[2-[bis(carboxymethyl)amino]-5-methyl-phenoxy]ethoxy]benzofuran-2-yl]oxazole-5-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[6-[bis(carboxymethyl)amino]-5-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]-2-benzofuranyl]-5-oxazolecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-[6-[bis(carboxymethyl)amino]-5-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]-1-benzofuran-2-yl]-1,3-oxazole-5-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[6-[bis(2-hydroxy-2-oxoethyl)amino]-5-[2-[2-[bis(2-hydroxy-2-oxoethyl)amino]-5-methyl-phenoxy]ethoxy]-1-benzofuran-2-yl]-1,3-oxazole-5-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[6-[bis(carboxymethyl)amino]-5-[2-[2-[bis(carboxymethyl)amino]-5-methyl-phenoxy]ethoxy]benzofuran-2-yl]oxazole-5-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H27N3O14/c1-15-2-3-17(31(11-24(33)34)12-25(35)36)20(6-15)43-4-5-44-21-7-16-8-22(28-30-10-23(46-28)29(41)42)45-19(16)9-18(21)32(13-26(37)38)14-27(39)40/h2-3,6-10H,4-5,11-14H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)

> <PUBCHEM_IUPAC_INCHIKEY>
YFHXZQPUBCBNIP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
641.149303

> <PUBCHEM_MOLECULAR_FORMULA>
C29H27N3O14

> <PUBCHEM_MOLECULAR_WEIGHT>
641.53638

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=C3C(=C2)C=C(O3)C4=NC=C(O4)C(=O)O)N(CC(=O)O)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=C3C(=C2)C=C(O3)C4=NC=C(O4)C(=O)O)N(CC(=O)O)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
251

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
641.149303

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <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

> <PUBCHEM_BONDANNOTATIONS>
1  21  8
1  27  8
17  37  8
17  45  8
18  19  8
18  22  8
19  23  8
20  21  8
20  23  8
20  24  8
21  22  8
24  27  8
28  30  8
28  32  8
30  33  8
32  38  8
33  36  8
36  38  8
4  37  8
4  44  8
44  45  8

$$$$