46819457
  -OEChem-05052415022D

 54 55  0     0  0  0  0  0  0999 V2000
    5.9071   -3.8843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7024   -4.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -0.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -0.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    3.7423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1672   -2.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    1.6545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8614   -2.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9103   -3.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8124   -2.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1704   -3.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5524   -2.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2161   -2.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -2.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071   -3.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470   -2.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3193   -4.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    2.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    3.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    2.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    4.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    4.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0040   -3.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4021   -2.4838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6208   -2.0857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5807   -4.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3620   -4.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7600   -3.7438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1420   -1.8417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3608   -1.4437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9627   -2.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2961   -2.0178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8386   -2.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0574   -2.4327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554   -3.2139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8177   -4.3289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9549   -5.1949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8209   -5.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984    2.2622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    1.5719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1516    0.0468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531    0.7371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    1.6176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    2.4645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311    2.6914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    3.5507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    5.1949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    5.1949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 19  2  0  0  0  0
  5 24  1  0  0  0  0
  5 28  1  0  0  0  0
  6 23  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 38  1  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 24  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 24 26  2  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  2  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46819457

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
592

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAB4AAAHgQQAAAADgTh2AYyjYPABEiMAqnS2AKDCIBlKBkIiBHOTMgOJjrktb+HGajmxhH46caYEQIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[2-furylmethyl(methyl)amino]-2-oxo-ethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethyl-thiophene-3-carboxylate

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[furan-2-ylmethyl(methyl)amino]-2-oxidanylidene-ethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethyl-thiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,5-dimethyl-2-(pivaloylamino)thiophene-3-carboxylic acid [2-[2-furfuryl(methyl)amino]-2-keto-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26N2O5S/c1-12-13(2)28-17(21-19(25)20(3,4)5)16(12)18(24)27-11-15(23)22(6)10-14-8-7-9-26-14/h7-9H,10-11H2,1-6H3,(H,21,25)

> <PUBCHEM_IUPAC_INCHIKEY>
HSHRDICJCCEVBZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
406.15624311

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
406.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=C1C(=O)OCC(=O)N(C)CC2=CC=CO2)NC(=O)C(C)(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=C1C(=O)OCC(=O)N(C)CC2=CC=CO2)NC(=O)C(C)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.15624311

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  14  8
1  17  8
14  15  8
15  16  8
16  17  8
24  26  8
26  27  8
27  28  8
5  24  8
5  28  8

$$$$