51524824
  -OEChem-04192416162D

 56 59  0     0  0  0  0  0  0999 V2000
    5.6783   -0.3225    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -1.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211    2.9818    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.9674    2.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.3838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -0.3838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    0.4823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619    0.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    2.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619   -2.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    1.9572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    1.9572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8445    0.6943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1542    1.0929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1542   -1.8604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8445   -1.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3695    1.0929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793    0.6943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793   -1.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3695   -1.8604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -0.9927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -0.9927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.9823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    2.1583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    2.3852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    1.5383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3445   -0.1717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6542    0.2268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719    1.0192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1419   -2.1158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5719   -0.7128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9519   -3.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3819   -2.1158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5719   -3.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 23  2  0  0  0  0
  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 23  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 51  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  2  0  0  0  0
 11 18  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 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 22  2  0  0  0  0
 18 25  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 24  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 52  1  0  0  0  0
 27 29  2  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
51524824

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
626

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAA8SIAAAAAAAEgBwAAAHgQQAAAADETh2AYziYPABAiMAiDSWACDAIBlCBkIiBEITMiIZjrgtZmWMYhuxgPo6WeY/B5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(4-benzylpiperazine-1-carbonyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5,5-dimethyl-2-[[oxo-[4-(phenylmethyl)-1-piperazinyl]methyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(4-benzylpiperazine-1-carbonyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
2-[(4-benzylpiperazine-1-carbonyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,5-dimethyl-2-[[4-(phenylmethyl)piperazin-1-yl]carbonylamino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(4-benzylpiperazine-1-carbonyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27N3O4S/c1-22(2)12-16-17(14-29-22)30-19(18(16)20(26)27)23-21(28)25-10-8-24(9-11-25)13-15-6-4-3-5-7-15/h3-7H,8-14H2,1-2H3,(H,23,28)(H,26,27)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
NQSICJYBEGFVSH-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
428.16440249

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26N3O4S-

> <PUBCHEM_MOLECULAR_WEIGHT>
428.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC2=C(CO1)SC(=C2C(=O)[O-])NC(=O)N3CCN(CC3)CC4=CC=CC=C4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC2=C(CO1)SC(=C2C(=O)[O-])NC(=O)N3CCN(CC3)CC4=CC=CC=C4)C

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.16440249

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  16  8
1  22  8
11  16  8
11  18  8
18  22  8
24  26  8
24  27  8
26  28  8
27  29  8
28  30  8
29  30  8

$$$$