68908446
  -OEChem-04272400092D

 50 53  0     0  0  0  0  0  0999 V2000
    4.6783   -0.4390    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    2.8653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    2.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.3658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -1.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9356   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8753   -1.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1694   -2.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0489   -2.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3431   -3.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2829   -3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2294   -1.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0264   -1.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5498    1.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1513    0.3921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7060   -1.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1045   -0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0264    1.4747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2294    1.4747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1045    0.3921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7060    1.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.9027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3502   -1.4285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5868   -1.9158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6316   -3.0239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8682   -3.5112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.8407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.8407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3905   -4.0652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.1092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.1092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.4484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.7581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137    3.4547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 22  1  0  0  0  0
  2 14  2  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  4 50  1  0  0  0  0
  5 27  2  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 39  1  0  0  0  0
 16 21  2  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 27  1  0  0  0  0
 20 24  2  0  0  0  0
 20 41  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68908446

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
556

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAASAAAAA0YIAAAAAAAEgBwAAAHgQQCAAADgCh2AIwiYLABgiMAiHSWACDAIBlCBkIiBEATMgIJjrgtZmGcYhmxAHo+UeYvMqPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(1-phenylcyclohexanecarbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[oxo-(1-phenylcyclohexyl)methyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(1-phenylcyclohexanecarbonyl)amino]-5,7-dihydro-4<I>H</I>-thieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-[(1-phenylcyclohexanecarbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(1-phenylcyclohexyl)carbonylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(1-phenylcyclohexanecarbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23NO4S/c23-19(24)17-15-9-12-26-13-16(15)27-18(17)22-20(25)21(10-5-2-6-11-21)14-7-3-1-4-8-14/h1,3-4,7-8H,2,5-6,9-13H2,(H,22,25)(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
DMPZFJAJZJWDHH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
385.13477939

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
385.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)(C2=CC=CC=C2)C(=O)NC3=C(C4=C(S3)COCC4)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)(C2=CC=CC=C2)C(=O)NC3=C(C4=C(S3)COCC4)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.13477939

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  22  8
13  15  8
13  16  8
15  20  8
16  21  8
17  19  8
18  19  8
18  22  8
20  24  8
21  24  8

$$$$