51900009
  -OEChem-04262407292D

 48 49  0     1  0  0  0  0  0999 V2000
    4.2601   -1.2856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575   -1.0548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    1.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1060   -2.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1165    0.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    1.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554   -1.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1380   -2.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.0256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6028   -1.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -1.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6517   -1.4149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0000   -0.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   -2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4438   -2.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086   -0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -0.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3459   -1.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2970   -1.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6060   -0.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6060   -0.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    2.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9150   -1.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7806   -0.8085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    0.5641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.1660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.6152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6490    0.5809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707   -1.7302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -2.5963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739   -2.4591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8373   -2.2642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3149   -2.9995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0502   -2.5220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7317   -0.4995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7029   -0.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9233    0.1617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2415   -0.0134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9704   -0.0134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5046   -1.6576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140    2.7532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    3.3732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740    2.7532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  1  0  0  0  0
  3 27  1  0  0  0  0
  4 24  1  0  0  0  0
  4 28  1  0  0  0  0
  5 20  2  0  0  0  0
  6 19  2  0  0  0  0
  7 21  2  0  0  0  0
  8 23  2  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 33  1  0  0  0  0
 15 10  1  1  0  0  0
 10 23  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 21 22  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  2  0  0  0  0
 26 44  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51900009

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
615

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAB4AAAHgQQAAAADCzh2AYyjYLABEiMAqnS2AKDCIBlKBkIiJHOTMgOJjrktb+HGajm1hH46caYFwIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_NAME>
methyl 2-[[2-[(2S)-2-(furan-2-carbonylamino)propanoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20N2O7S/c1-9-11(3)28-16(14(9)18(24)25-4)20-13(21)8-27-17(23)10(2)19-15(22)12-6-5-7-26-12/h5-7,10H,8H2,1-4H3,(H,19,22)(H,20,21)/t10-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BHPQWYPSMUSAFV-JTQLQIEISA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
408.09912215

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20N2O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
408.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=C1C(=O)OC)NC(=O)COC(=O)C(C)NC(=O)C2=CC=CO2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=C1C(=O)OC)NC(=O)COC(=O)[C@H](C)NC(=O)C2=CC=CO2)C

> <PUBCHEM_CACTVS_TPSA>
152

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.09912215

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  13  8
1  14  8
15  10  5
11  12  8
11  14  8
12  13  8
24  25  8
25  26  8
26  28  8
4  24  8
4  28  8

$$$$