16252046
  -OEChem-05112407382D

 45 46  0     0  0  0  0  0  0999 V2000
    4.4487    1.8988    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -3.1012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    2.9920    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -3.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -1.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -4.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788   -4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    3.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    4.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3022   -3.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7008   -4.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0434   -0.6263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2463   -0.6263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438   -1.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042    0.5064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027   -0.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177    0.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4688   -5.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3158   -4.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0888   -4.0643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2009   -2.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0478   -1.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8209   -1.0643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253    1.2911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268    1.9814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593    2.7911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608    3.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389    4.8082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    5.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    3.6704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  2  0  0  0  0
  3 21  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16252046

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
497

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAASAAAAAsAAAAAAAAAAABgAAAHgQQAAAADADF0ASzAYPAAAiMAiFWUACDAIAgCBhIiJkIAMiIICqoURCEAAAolwKoiMYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-diethyl-5-[[2-(2-thienylmethylsulfanyl)ethylamino]methylene]-2-thioxo-hexahydropyrimidine-4,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1,3-diethyl-2-sulfanylidene-5-[[2-(thiophen-2-ylmethylthio)ethylamino]methylidene]-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3-diethyl-2-sulfanylidene-5-[[2-(thiophen-2-ylmethylsulfanyl)ethylamino]methylidene]-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_NAME>
1,3-diethyl-2-sulfanylidene-5-[[2-(thiophen-2-ylmethylsulfanyl)ethylamino]methylidene]-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-diethyl-2-sulfanylidene-5-[[2-(thiophen-2-ylmethylsulfanyl)ethylamino]methylidene]-1,3-diazinane-4,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3-diethyl-5-[[2-(2-thenylthio)ethylamino]methylene]-2-thioxo-hexahydropyrimidine-4,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21N3O2S3/c1-3-18-14(20)13(15(21)19(4-2)16(18)22)10-17-7-9-23-11-12-6-5-8-24-12/h5-6,8,10,17H,3-4,7,9,11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
FVDROLRPFDMOAD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
383.07959044

> <PUBCHEM_MOLECULAR_FORMULA>
C16H21N3O2S3

> <PUBCHEM_MOLECULAR_WEIGHT>
383.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C(=O)C(=CNCCSCC2=CC=CS2)C(=O)N(C1=S)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C(=O)C(=CNCCSCC2=CC=CS2)C(=O)N(C1=S)CC

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.07959044

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
21  22  8
22  23  8
23  24  8
3  21  8
3  24  8

$$$$