60160206
  -OEChem-05102423512D

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    8.0622   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9282    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9282   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7942    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6900   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0560   -3.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -3.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7287   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1972    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4651   -6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1972    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    6.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  2  0  0  0  0
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  2 18  1  0  0  0  0
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  9 21  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60160206

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
705

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQQQAAADETF2AayDoLABAKIAiBCGHCCCAAgIAAIiIAODIkMJiKEsRuMMChkxhEIqAew0JAOoAABAAAQAABAAAIAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl N-[[5-methoxy-2-[(E)-2-[(4-methoxyphenyl)methylsulfamoyl]vinyl]phenyl]methyl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[5-methoxy-2-[(E)-2-[(4-methoxyphenyl)methylsulfamoyl]ethenyl]phenyl]methyl]carbamic acid tert-butyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>tert</I>-butyl <I>N</I>-[[5-methoxy-2-[(<I>E</I>)-2-[(4-methoxyphenyl)methylsulfamoyl]ethenyl]phenyl]methyl]carbamate

> <PUBCHEM_IUPAC_NAME>
tert-butyl N-[[5-methoxy-2-[(E)-2-[(4-methoxyphenyl)methylsulfamoyl]ethenyl]phenyl]methyl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl N-[[5-methoxy-2-[(E)-2-[(4-methoxyphenyl)methylsulfamoyl]ethenyl]phenyl]methyl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[5-methoxy-2-[(E)-2-(p-anisylsulfamoyl)vinyl]benzyl]carbamic acid tert-butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H30N2O6S/c1-23(2,3)31-22(26)24-16-19-14-21(30-5)11-8-18(19)12-13-32(27,28)25-15-17-6-9-20(29-4)10-7-17/h6-14,25H,15-16H2,1-5H3,(H,24,26)/b13-12+

> <PUBCHEM_IUPAC_INCHIKEY>
QKJFESXYHXUPKK-OUKQBFOZSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
462.18245785

> <PUBCHEM_MOLECULAR_FORMULA>
C23H30N2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
462.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)OC(=O)NCC1=C(C=CC(=C1)OC)C=CS(=O)(=O)NCC2=CC=C(C=C2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)OC(=O)NCC1=C(C=CC(=C1)OC)/C=C/S(=O)(=O)NCC2=CC=C(C=C2)OC

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
462.18245785

> <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>
1

> <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>
14  16  8
14  17  8
16  20  8
17  22  8
20  24  8
22  24  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8

$$$$