17370797
  -OEChem-05142410282D

 44 45  0     0  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 S   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
    2.0000   -1.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0398   -0.8016    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
    5.8424    0.5064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -2.4762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5366    0.1463    0.0000 N   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
    4.0823    0.7852    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
    4.8913    0.1974    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
    2.9945   -1.5627    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
    6.5855   -0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2797   -0.5228    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
    4.3958   -2.5807    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
    9.5398    0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5398    0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8488   -0.2138    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
    2.5138    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
    5.9713    1.1129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7912   -0.9045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5708   -1.0702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6655    0.7528    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
    4.3310   -3.1973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0124   -2.6455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4606   -1.9641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1754    1.2389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9042    1.2389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4385   -0.4054    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
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  2  0  0  0  0
  3 16  1  0  0  0  0
  3 25  1  0  0  0  0
  4 15  2  0  0  0  0
  5 21  1  0  0  0  0
  5 24  1  0  0  0  0
  6 16  2  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 29  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17370797

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
518

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAB4AAAHgQQAAAADATh2AYzjYPABEiMAqnS2ACDCIBlKBkIiJGOTMiOJjrktbuHGajuwhN46eaYFwIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 5-(dimethylcarbamoyl)-2-(2-furylmethylcarbamothioylamino)-4-methyl-thiophene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5-[dimethylamino(oxo)methyl]-2-[[(2-furanylmethylamino)-sulfanylidenemethyl]amino]-4-methyl-3-thiophenecarboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 5-(dimethylcarbamoyl)-2-(furan-2-ylmethylcarbamothioylamino)-4-methylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 5-(dimethylcarbamoyl)-2-(furan-2-ylmethylcarbamothioylamino)-4-methylthiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 5-(dimethylcarbamoyl)-2-(furan-2-ylmethylcarbamothioylamino)-4-methyl-thiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(dimethylcarbamoyl)-2-(2-furfurylthiocarbamoylamino)-4-methyl-thiophene-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H19N3O4S2/c1-9-11(15(21)22-4)13(25-12(9)14(20)19(2)3)18-16(24)17-8-10-6-5-7-23-10/h5-7H,8H2,1-4H3,(H2,17,18,24)

> <PUBCHEM_IUPAC_INCHIKEY>
PZCDFUUSQVDQRQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
381.08169844

> <PUBCHEM_MOLECULAR_FORMULA>
C16H19N3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
381.5

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

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

> <PUBCHEM_CACTVS_TPSA>
144

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.08169844

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  12  8
1  13  8
10  11  8
10  12  8
11  13  8
21  22  8
22  23  8
23  24  8
5  21  8
5  24  8

$$$$