60400202
  -OEChem-05112409522D

 42 43  0     0  0  0  0  0  0999 V2000
    4.2601   -1.4657    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    1.5731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554   -1.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    1.5731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118   -0.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4438   -2.5731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.2056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086   -0.9259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -1.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -0.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575   -1.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   -2.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6517   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6028   -1.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4118   -1.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    2.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2208   -1.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9118   -0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7029   -0.1840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9233   -0.0183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4689   -1.6166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2486   -1.7823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6490    0.4008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    0.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.0140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.7953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707   -1.9103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -2.7763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739   -2.6392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0374   -0.3194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4118   -2.4938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8104   -1.4776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140    2.5731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    3.1931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740    2.5731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2762    0.1667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  2  0  0  0  0
  5 20  1  0  0  0  0
  5 24  1  0  0  0  0
  6 19  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 29  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  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 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60400202

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
487

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAB4AAAHgQQAAAADATh2AYyjYLABEiMAqnS2AKDCIBlKBkIiJHOTMgOJjrk9b+HGajm1hH46caYFwIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[3-(furan-2-carbonylamino)propanoylamino]-4,5-dimethyl-thiophene-3-carboxylate

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[3-(furan-2-carbonylamino)propanoylamino]-4,5-dimethylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 2-[3-(furan-2-carbonylamino)propanoylamino]-4,5-dimethylthiophene-3-carboxylate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18N2O5S/c1-9-10(2)24-15(13(9)16(21)22-3)18-12(19)6-7-17-14(20)11-5-4-8-23-11/h4-5,8H,6-7H2,1-3H3,(H,17,20)(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
MZRBFMDNSQSVES-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
350.09364285

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
350.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=C1C(=O)OC)NC(=O)CCNC(=O)C2=CC=CO2)C

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.09364285

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
1  11  8
1  12  8
10  11  8
20  21  8
21  23  8
23  24  8
5  20  8
5  24  8
9  10  8
9  12  8

$$$$