51485741
  -OEChem-04192421412D

 54 55  0     1  0  0  0  0  0999 V2000
    5.0032   -1.5356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7006   -1.3048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692    1.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7985   -1.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8596   -0.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3491   -0.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8811   -3.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.2756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3459   -1.3559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032   -1.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122   -0.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154   -2.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    1.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3948   -1.6649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0064   -0.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575   -0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6517   -0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1869   -2.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0890   -2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0401   -1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    3.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8491   -2.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6581   -1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3491   -0.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342    0.2719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    0.1061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -0.4840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -1.3596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -1.4054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138   -1.9802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510   -2.8463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170   -2.7091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3922    0.3309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5237   -1.0585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4461   -0.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6664   -0.0883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5805   -2.5142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0580   -3.2495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7934   -2.7720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748   -0.7495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2478    2.3955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492    3.0858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812    3.5401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342    3.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612    2.4663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8491   -2.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2478   -1.9076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7135   -0.2634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 18  2  0  0  0  0
  5 20  2  0  0  0  0
  6 22  2  0  0  0  0
  7 26  1  0  0  0  0
  7 30  1  0  0  0  0
  8 25  2  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
  9 39  1  0  0  0  0
 19 10  1  1  0  0  0
 10 25  1  0  0  0  0
 10 46  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 27  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  2  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  2  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51485741

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
645

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAB4AAAHgQQAAAADCzh2AYyjYLABEiMAqnS2AKDCIBlKBkIiJHOTMgOJjrktb+HGajm1hH46caYFwIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 4-ethyl-2-[[2-[(2S)-2-(furan-2-carbonylamino)propanoyl]oxyacetyl]amino]-5-methyl-thiophene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-ethyl-2-[[2-[(2S)-2-[[2-furanyl(oxo)methyl]amino]-1-oxopropoxy]-1-oxoethyl]amino]-5-methyl-3-thiophenecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 4-ethyl-2-[[2-[(2<I>S</I>)-2-(furan-2-carbonylamino)propanoyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 4-ethyl-2-[[2-[(2S)-2-(furan-2-carbonylamino)propanoyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 4-ethyl-2-[2-[(2S)-2-(furan-2-ylcarbonylamino)propanoyl]oxyethanoylamino]-5-methyl-thiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-ethyl-2-[[2-[(2S)-2-(2-furoylamino)propanoyl]oxyacetyl]amino]-5-methyl-thiophene-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24N2O7S/c1-5-13-12(4)30-18(16(13)20(26)27-6-2)22-15(23)10-29-19(25)11(3)21-17(24)14-8-7-9-28-14/h7-9,11H,5-6,10H2,1-4H3,(H,21,24)(H,22,23)/t11-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LYGQRJGCWKDNJH-NSHDSACASA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
436.13042228

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24N2O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
436.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(SC(=C1C(=O)OCC)NC(=O)COC(=O)C(C)NC(=O)C2=CC=CO2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(SC(=C1C(=O)OCC)NC(=O)COC(=O)[C@H](C)NC(=O)C2=CC=CO2)C

> <PUBCHEM_CACTVS_TPSA>
152

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.13042228

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  14  8
1  15  8
19  10  5
11  12  8
11  14  8
12  15  8
26  28  8
28  29  8
29  30  8
7  26  8
7  30  8

$$$$