52743825
  -OEChem-04252400102D

 60 62  0     1  0  0  0  0  0999 V2000
    4.5823   -0.5469    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1583   -1.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    2.5913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776   -0.9341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    2.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    2.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5366    0.3531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424    0.7132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0718   -1.2942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7410   -2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2410   -2.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2797   -0.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2628   -2.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7445    1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5855    0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6956    1.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5046    1.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733    0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -0.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3136    1.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0046    2.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    1.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -1.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135   -3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503    3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5900   -0.9040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2425   -2.4018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1558   -1.5766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0494   -3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8073   -3.1555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -0.5483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6083    0.2098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428   -2.6954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1980   -3.3120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582    1.9452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1249    1.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9713    1.3197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5046    0.4325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9032    1.4487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3690    3.0929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    1.3029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326    0.9048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306    0.1236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269    3.3843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283    4.0746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828   -2.6324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995   -3.4251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    4.5289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133    4.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0403    3.4550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -4.2442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724   -4.5584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866   -3.7398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 17  2  0  0  0  0
  5 27  1  0  0  0  0
  5 29  1  0  0  0  0
  6 28  1  0  0  0  0
  6 30  1  0  0  0  0
  7 27  2  0  0  0  0
  8 28  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 44  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  6  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
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 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
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 26 49  1  0  0  0  0
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 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
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 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
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 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52743825

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
664

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASJEgAAAAAAAAAAAAAAB4AAAHgQQAAAADBTh2AYzjYPABEiMAqjS2ACDCIBlKBkIiBGOTMiOJjrktbuHGajuxhP46eaYNwoOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
diethyl 5-[[2-furylmethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]carbamoyl]amino]-3-methyl-thiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[[2-furanylmethyl-[[(2S)-2-oxolanyl]methyl]amino]-oxomethyl]amino]-3-methylthiophene-2,4-dicarboxylic acid diethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
diethyl 5-[[furan-2-ylmethyl-[[(2<I>S</I>)-oxolan-2-yl]methyl]carbamoyl]amino]-3-methylthiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_NAME>
diethyl 5-[[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]amino]-3-methylthiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
diethyl 5-[[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]amino]-3-methyl-thiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[[2-furfuryl-[[(2S)-tetrahydrofuran-2-yl]methyl]carbamoyl]amino]-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28N2O7S/c1-4-28-20(25)17-14(3)18(21(26)29-5-2)32-19(17)23-22(27)24(12-15-8-6-10-30-15)13-16-9-7-11-31-16/h6,8,10,16H,4-5,7,9,11-13H2,1-3H3,(H,23,27)/t16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HWHHJYHONLBRGO-INIZCTEOSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
464.16172241

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28N2O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
464.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)N(CC2CCCO2)CC3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)N(C[C@@H]2CCCO2)CC3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
136

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.16172241

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  19  8
1  23  8
11  14  6
18  20  8
19  21  8
20  24  8
21  22  8
22  23  8
24  25  8
3  18  8
3  25  8

$$$$