53696
  -OEChem-05142406352D

 56 60  0     1  0  0  0  0  0999 V2000
   10.3370    2.4349    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.1272    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7161    0.8025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5594   -0.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4376   -2.5367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9609    3.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2542   -0.8438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7428   -2.1795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749    2.4591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069    2.4591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5669    2.4244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480   -1.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2047   -0.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7923   -2.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9490   -1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718    1.4703    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0000    1.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5099   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   -2.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671    2.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    2.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2809   -3.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    3.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0252   -4.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069    4.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730    2.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730    3.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5669    4.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4730    3.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4730    2.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4727   -1.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7203   -2.3487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6926   -0.1506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9127    0.0137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3044   -2.8728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0843   -3.0371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5243   -1.4323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2767   -0.6747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8126    0.8711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    0.1831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -0.2155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7056   -3.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9532   -4.3522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    1.6597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    0.8626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    4.2691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6111   -4.9552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4867   -4.9078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4392   -4.0323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069    5.0791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5597    5.1137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0087    4.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5 19  2  0  0  0  0
  6 21  2  0  0  0  0
  7 22  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 23  2  0  0  0  0
 11 30  1  0  0  0  0
 12 30  1  0  0  0  0
 12 34  2  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 16  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 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  2  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 31  1  0  0  0  0
 29 54  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 55  1  0  0  0  0
 33 34  1  0  0  0  0
 33 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53696

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
868

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABkAAAAAAAAAAAAAAAAAQAAAAAsWLEAAAAAAFix+AAAHgYAAAAADALl2yazuN8IFAioAiNyfACCgCkhB7AJmCE4ZtiIbOLBu5GcMAhohwLo6ScQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-3,7-dihydro-2H-[1,4]dithiino[2,3-c]pyrrol-7-yl] 4-propanoylpiperazine-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-(1-oxopropyl)-1-piperazinecarboxylic acid [6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-3,7-dihydro-2H-[1,4]dithiino[2,3-c]pyrrol-7-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-3,7-dihydro-2<I>H</I>-[1,4]dithiino[2,3-c]pyrrol-7-yl] 4-propanoylpiperazine-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-3,7-dihydro-2H-[1,4]dithiino[2,3-c]pyrrol-7-yl] 4-propanoylpiperazine-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[6-(7-chloranyl-1,8-naphthyridin-2-yl)-5-oxidanylidene-3,7-dihydro-2H-[1,4]dithiino[2,3-c]pyrrol-7-yl] 4-propanoylpiperazine-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-propionylpiperazine-1-carboxylic acid [6-(7-chloro-1,8-naphthyridin-2-yl)-5-keto-3,7-dihydro-2H-[1,4]dithiino[2,3-c]pyrrol-7-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22ClN5O4S2/c1-2-16(29)26-7-9-27(10-8-26)22(31)32-21-18-17(33-11-12-34-18)20(30)28(21)15-6-4-13-3-5-14(23)24-19(13)25-15/h3-6,21H,2,7-12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
IBAUKGNDWVSETP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
519.0801742

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22ClN5O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
520.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)N1CCN(CC1)C(=O)OC2C3=C(C(=O)N2C4=NC5=C(C=C4)C=CC(=N5)Cl)SCCS3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)N1CCN(CC1)C(=O)OC2C3=C(C(=O)N2C4=NC5=C(C=C4)C=CC(=N5)Cl)SCCS3

> <PUBCHEM_CACTVS_TPSA>
147

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
519.0801742

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  23  8
11  30  8
12  30  8
12  34  8
23  27  8
27  29  8
29  31  8
30  31  8
31  32  8
32  33  8
33  34  8
17  4  3

$$$$