53377403
  -OEChem-04262408352D

 48 51  0     0  0  0  0  0  0999 V2000
    5.6469   -0.8273    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6581    1.0078    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7221   -3.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067   -1.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639   -2.7888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6581    2.7399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1581    0.1418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1581    1.8738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561   -3.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6651   -4.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0470   -4.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3561   -5.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3561   -5.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9900   -3.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9900   -2.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7221   -2.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561   -1.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530   -1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6581   -0.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2745   -1.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6581    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6581    2.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1581    3.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6581    4.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581    3.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1581    5.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6581    4.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581    5.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2315   -4.6391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751   -3.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7370   -3.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4806   -4.6391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795   -3.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780   -3.8817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2913   -5.9546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9625   -5.4668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7496   -5.4668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4209   -5.9546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327   -2.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9341   -1.7165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381    0.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5381    1.8738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781    4.4719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8481    3.0690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    5.8749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381    4.4719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8481    5.8749    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  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4 20  1  0  0  0  0
  4 42  1  0  0  0  0
  5 20  2  0  0  0  0
  6 22  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 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 43  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  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 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  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
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53377403

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
632

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAAaIAAAA0QAAAAAAAAEgBwAAAHgQQCAAADESh2AIxiYLABgiMAiHSWACDAIBlCBkIiBEATMiIJjrgtZmGcYhuwQNo+eeY/P7OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(benzoylcarbamothioylamino)spiro[4,7-dihydrothieno[2,3-c]pyran-5,1'-cyclopentane]-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[benzamido(sulfanylidene)methyl]amino]-3-spiro[4,7-dihydrothieno[2,3-c]pyran-5,1'-cyclopentane]carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(benzoylcarbamothioylamino)spiro[4,7-dihydrothieno[2,3-c]pyran-5,1&apos;-cyclopentane]-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-(benzoylcarbamothioylamino)spiro[4,7-dihydrothieno[2,3-c]pyran-5,1'-cyclopentane]-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(phenylcarbonylcarbamothioylamino)spiro[4,7-dihydrothieno[2,3-c]pyran-5,1'-cyclopentane]-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(benzoylthiocarbamoylamino)spiro[4,7-dihydrothieno[2,3-c]pyran-5,1'-cyclopentane]-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N2O4S2/c23-16(12-6-2-1-3-7-12)21-19(27)22-17-15(18(24)25)13-10-20(8-4-5-9-20)26-11-14(13)28-17/h1-3,6-7H,4-5,8-11H2,(H,24,25)(H2,21,22,23,27)

> <PUBCHEM_IUPAC_INCHIKEY>
VNNQNVOTFSXEHY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
416.08644947

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
416.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2(C1)CC3=C(CO2)SC(=C3C(=O)O)NC(=S)NC(=O)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC2(C1)CC3=C(CO2)SC(=C3C(=O)O)NC(=S)NC(=O)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
148

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.08644947

> <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
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$