645932
  -OEChem-05072410392D

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    6.4641    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7320   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2437   -1.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9128   -1.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0611    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8535   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4030   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5294   -1.7716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
645932

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
763

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHgQQQAAADATh2AYyB4PABEKIAqlSkHDCCBAkIAAIiJmODMgOZjKEtTuXOSjm1hGYqYeY0SIOEAAAAAAIAAAgAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(2-furylmethylamino)-2-oxo-ethyl]-N-[(2-methoxyphenyl)methyl]-2-(p-tolylsulfonylamino)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(2-furanylmethylamino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(furan-2-ylmethylamino)-2-oxoethyl]-<I>N</I>-[(2-methoxyphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(furan-2-ylmethylamino)-2-oxidanylidene-ethyl]-N-[(2-methoxyphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(2-furfurylamino)-2-keto-ethyl]-N-o-anisyl-2-(tosylamino)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H27N3O6S/c1-18-9-11-21(12-10-18)34(30,31)26-15-24(29)27(16-19-6-3-4-8-22(19)32-2)17-23(28)25-14-20-7-5-13-33-20/h3-13,26H,14-17H2,1-2H3,(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
AGIFALHCQZDFTE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
485.16205676

> <PUBCHEM_MOLECULAR_FORMULA>
C24H27N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
485.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)N(CC2=CC=CC=C2OC)CC(=O)NCC3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)N(CC2=CC=CC=C2OC)CC(=O)NCC3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
485.16205676

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
13  17  8
13  19  8
17  20  8
18  22  8
18  23  8
19  24  8
20  25  8
22  27  8
23  28  8
24  25  8
26  27  8
26  28  8
29  31  8
31  33  8
33  34  8
7  29  8
7  34  8

$$$$