3273008
  -OEChem-04162416522D

 51 53  0     0  0  0  0  0  0999 V2000
    7.1932    0.9506    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304   -0.1576    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3826    0.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2555   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138   -3.9386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912   -3.7226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3306   -0.8204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9565   -1.8748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651   -2.0054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    3.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    2.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7607    3.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    1.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8368    3.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7607    1.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4541    2.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8368    1.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6801    0.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7133    0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4394   -0.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3392   -0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1419   -0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0851   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5824   -2.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5909   -3.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026   -2.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305   -3.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2993    3.6368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7655    4.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5591    2.2546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5591    3.0095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1381    4.4305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3833    4.4305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7655    1.0935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2993    1.6272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7559    4.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2221    3.6368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9623    3.0095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9623    2.2546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7081   -1.3123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6628   -1.0282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4463   -1.1748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3340   -2.3667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2911   -0.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6699   -0.0966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8792    0.2823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5876   -1.5135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156   -1.7248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551   -2.4691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808   -4.1831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 21  2  0  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4 20  2  0  0  0  0
  5 25  1  0  0  0  0
  5 28  1  0  0  0  0
  6 24  2  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 44  1  0  0  0  0
  9 24  1  0  0  0  0
  9 48  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  2  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3273008

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
577

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASJAAAAAAAAAAAAYAAAB4AAAHgQYAAAADASh2AIzjYLiBEiMAqnS2AKDCIBlKBseqBHGTMiOJjrktZ+HGaj2wBNo6eeY3+COgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-[(furan-2-carbonylamino)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[[[2-furanyl(oxo)methyl]hydrazo]-sulfanylidenemethyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-[(furan-2-carbonylamino)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-[(furan-2-carbonylamino)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-[(furan-2-ylcarbonylamino)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2-furoylamino)thiocarbamoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H23N3O4S2/c1-2-25-18(24)15-12-8-5-3-4-6-10-14(12)28-17(15)20-19(27)22-21-16(23)13-9-7-11-26-13/h7,9,11H,2-6,8,10H2,1H3,(H,21,23)(H2,20,22,27)

> <PUBCHEM_IUPAC_INCHIKEY>
PWFBBOJYSDYZSI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
421.11299857

> <PUBCHEM_MOLECULAR_FORMULA>
C19H23N3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
421.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC2=C1CCCCCC2)NC(=S)NNC(=O)C3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC2=C1CCCCCC2)NC(=S)NNC(=O)C3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
153

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.11299857

> <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  17  8
1  19  8
15  17  8
15  18  8
18  19  8
25  26  8
26  27  8
27  28  8
5  25  8
5  28  8

$$$$