16193817
  -OEChem-05142407132D

 53 57  0     0  0  0  0  0  0999 V2000
   10.7619    1.2465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0836    2.5512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    0.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619    1.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.8804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.8516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -0.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0298    1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8958    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0298    2.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    1.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    1.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    2.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8958    2.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0836    0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -1.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6719    2.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8798    3.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -2.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6799    3.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7778    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -3.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077    1.4910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174    1.0925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750   -0.3841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750    0.4129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250    0.4129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250   -0.3841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923   -1.4622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5826   -1.0637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4973    0.2715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2944    0.2715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8910    0.3524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052    2.4371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3393    4.0917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900   -1.1807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -2.5837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2180    4.1028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7754    4.9357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -2.5837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -3.9866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.3157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  5 16  2  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 42  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 43  1  0  0  0  0
 23 27  1  0  0  0  0
 23 44  1  0  0  0  0
 24 28  1  0  0  0  0
 24 45  1  0  0  0  0
 25 29  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  2  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16193817

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
754

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAASAAAAA8aIEAAAAAAEiR0AAAHgQAAAAADAzF2Aayx4MABAqMAiVSUHDDCIAlKhBIiBkObMgMZjLktZuUMShkxhHo6Ye4yMCOAEAAAAAEAAAAgAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(4-methoxyphenyl)-1-piperazinyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5,5-dioxo-4<I>H</I>-thieno[3,2-c]thiochromen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

> <PUBCHEM_IUPAC_NAME>
(5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[5,5-bis(oxidanylidene)-4H-thieno[3,2-c]thiochromen-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5,5-diketo-4H-thieno[3,2-c]thiochromen-2-yl)-[4-(4-methoxyphenyl)piperazino]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22N2O4S2/c1-29-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-31(27,28)21-5-3-2-4-19(21)22(16)30-20/h2-9,14H,10-13,15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
YVIJPELUPZUEJX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
454.10209953

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
454.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC4=C(S3)C5=CC=CC=C5S(=O)(=O)C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC4=C(S3)C5=CC=CC=C5S(=O)(=O)C4

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
454.10209953

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
13  15  8
13  20  8
17  20  8
18  19  8
18  22  8
19  23  8
2  15  8
2  17  8
21  24  8
21  25  8
22  26  8
23  27  8
24  28  8
25  29  8
26  27  8
28  30  8
29  30  8

$$$$