18278547
  -OEChem-05072406022D

 53 54  0     1  0  0  0  0  0999 V2000
    4.5823   -0.7536    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776   -1.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    2.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9282    0.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660   -1.8611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -2.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    2.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2797   -0.5228    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.8424    0.5064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9250   -0.5739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5366    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2308   -0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    0.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733    0.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5855   -0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -0.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0718   -1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9739   -0.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    0.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6681   -1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    1.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6192   -0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -1.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4282   -1.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2372   -0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9282    0.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135   -3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252    0.5280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2455    0.6938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7194    0.1679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9397    0.3336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9713    1.1129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4654   -1.3720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9429   -2.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6783   -1.6298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    1.0961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326    0.6980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306   -0.0832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0539    0.0326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1796   -1.6247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9592   -1.7905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4282   -2.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8269   -1.1256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2926    0.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8363    3.2852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    3.9052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5963    3.2852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119   -2.9208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490   -3.7868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151   -3.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  2  0  0  0  0
  3 23  1  0  0  0  0
  3 29  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 25  1  0  0  0  0
  6 30  1  0  0  0  0
  7 23  2  0  0  0  0
  8 25  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 35  1  0  0  0  0
 11 20  1  0  0  0  0
 11 22  1  0  0  0  0
 11 42  1  0  0  0  0
 12 17  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 20  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 18 25  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  2  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18278547

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
648

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAB4AAAHgQQAAAADATh2AYyjYPABEiMAqnS2ACDCIBlKBkIiJGOTMgOZjrktbuXGajm1hH46caYNwoOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
dimethyl 5-[[2-[[2-(2-furylmethylamino)-2-oxo-ethyl]-methyl-amino]acetyl]amino]-3-methyl-thiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[2-[[2-(2-furanylmethylamino)-2-oxoethyl]-methylamino]-1-oxoethyl]amino]-3-methylthiophene-2,4-dicarboxylic acid dimethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
dimethyl 5-[[2-[[2-(furan-2-ylmethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_NAME>
dimethyl 5-[[2-[[2-(furan-2-ylmethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
dimethyl 5-[2-[[2-(furan-2-ylmethylamino)-2-oxidanylidene-ethyl]-methyl-amino]ethanoylamino]-3-methyl-thiophene-2,4-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[[2-[[2-(2-furfurylamino)-2-keto-ethyl]-methyl-amino]acetyl]amino]-3-methyl-thiophene-2,4-dicarboxylic acid dimethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H23N3O7S/c1-11-15(18(25)27-3)17(30-16(11)19(26)28-4)21-14(24)10-22(2)9-13(23)20-8-12-6-5-7-29-12/h5-7H,8-10H2,1-4H3,(H,20,23)(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
DTPUYPUSZSSQKB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
437.12567125

> <PUBCHEM_MOLECULAR_FORMULA>
C19H23N3O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
437.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=C1C(=O)OC)NC(=O)CN(C)CC(=O)NCC2=CC=CO2)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=C1C(=O)OC)NC(=O)CN(C)CC(=O)NCC2=CC=CO2)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
155

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.12567125

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  18  8
14  15  8
15  16  8
16  18  8
24  26  8
26  27  8
27  28  8
4  24  8
4  28  8

$$$$