4513240
  -OEChem-04232402142D

 42 44  0     0  0  0  0  0  0999 V2000
    4.6783   -0.4394    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.3667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    2.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    2.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7564   -2.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.3653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.5007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.3667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    3.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3551   -3.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0983   -3.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643   -3.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.4480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.0270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.7173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.1096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.1096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.9023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    0.0362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2211    3.6228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8244    4.4047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    4.0080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.9036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487   -3.2752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0335   -4.4320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5307   -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 17  1  0  0  0  0
  2 19  2  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 18  2  0  0  0  0
  5 22  1  0  0  0  0
  5 25  1  0  0  0  0
  6 21  2  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 35  1  0  0  0  0
  9 21  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  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 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  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  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4513240

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
534

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASJAAAAwAAAAAAAAAEgB4AAAHgQYAAAADASh2AIzjYLiBEiMAqnS2AKDCIBlKBseqBHGTMiOJjrktZ+HGaj2wBNo6eeY3+COgAAAAAAAAAAAAAAAAAgAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17N3O4S2/c1-22-15(21)12-9-5-2-3-7-11(9)25-14(12)17-16(24)19-18-13(20)10-6-4-8-23-10/h4,6,8H,2-3,5,7H2,1H3,(H,18,20)(H2,17,19,24)

> <PUBCHEM_IUPAC_INCHIKEY>
JGEZZLDMJWVUAF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
379.06604838

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17N3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
379.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=C(SC2=C1CCCC2)NC(=S)NNC(=O)C3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=C(SC2=C1CCCC2)NC(=S)NNC(=O)C3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
153

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.06604838

> <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  15  8
1  17  8
13  15  8
13  16  8
16  17  8
22  23  8
23  24  8
24  25  8
5  22  8
5  25  8

$$$$