2954307
  -OEChem-05132418192D

 45 47  0     1  0  0  0  0  0999 V2000
    5.5443   -0.4394    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.3667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    2.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    2.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6224   -2.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.3653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.5007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.3667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1347    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4978    3.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2212   -3.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643   -3.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8303   -3.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.4480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.1096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.1096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.1716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379    0.9023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    0.0362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0871    3.6228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6904    4.4047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084    4.0080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -1.9036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6147   -3.2752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8995   -4.4320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -3.5676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 20  2  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  2  0  0  0  0
  5 23  1  0  0  0  0
  5 26  1  0  0  0  0
  6 22  2  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 38  1  0  0  0  0
  9 22  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  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 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  2  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2954307

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
562

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASJAAAAwAAAAAAAAAEgB4AAAHgQYAAAADQSh2AIzjYLiBEiMAqnS2AKDCIBlKBseqBHGTMiOJjrktZ+HGaj2wBNo6eeY3+COgAAAAAAAAACAAAEAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[[[2-furanyl(oxo)methyl]hydrazo]-sulfanylidenemethyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[(furan-2-ylcarbonylamino)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2-furoylamino)thiocarbamoylamino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19N3O4S2/c1-9-5-6-10-12(8-9)26-15(13(10)16(22)23-2)18-17(25)20-19-14(21)11-4-3-7-24-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,19,21)(H2,18,20,25)

> <PUBCHEM_IUPAC_INCHIKEY>
AANLSLAQVJXVPK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
393.08169844

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19N3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
393.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=S)NNC(=O)C3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=S)NNC(=O)C3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
153

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.08169844

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  15  8
1  18  8
10  16  3
14  15  8
14  17  8
17  18  8
23  24  8
24  25  8
25  26  8
5  23  8
5  26  8

$$$$