40903
  -OEChem-05082415402D

 51 55  0     1  0  0  0  0  0999 V2000
   10.3370    1.6117    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.4281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.3040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7161   -0.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5594   -1.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9609    3.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2542   -1.6670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7428   -3.0027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749    1.6359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069    1.6359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5669    1.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2047   -1.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480   -2.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9490   -2.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7923   -3.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718    0.6472    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0000    0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5099   -0.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671    2.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   -3.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    2.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    3.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069    3.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730    2.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730    3.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5669    3.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4730    3.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4730    2.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6926   -0.9738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9127   -0.8094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4727   -2.4143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7203   -3.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5243   -2.2555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2767   -1.4978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3044   -3.6959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0843   -3.8603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8126    0.0480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0730   -4.1320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486   -4.0846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9012   -3.2091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -0.6401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -1.0386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    0.8365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    0.0394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    3.4459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069    4.2559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5597    4.2905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0087    3.4688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 19  1  0  0  0  0
  3 24  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6 20  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  0  0  0  0
  9 22  1  0  0  0  0
 10 22  2  0  0  0  0
 10 27  1  0  0  0  0
 11 27  1  0  0  0  0
 11 31  2  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  2  0  0  0  0
 25 48  1  0  0  0  0
 26 28  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 50  1  0  0  0  0
 30 31  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40903

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
763

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABkAAAAAAAAAAAAAAAAAQAAAAAsWLEAAAAAAFix+AAAHgYAAAAADALl2yazuN8IFAioAiNyfACCgCkhB7AJmCA4ZtiIbOLBu5GcMAhohwLo6ScQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <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-methylpiperazine-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-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-methylpiperazine-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-methylpiperazine-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-methylpiperazine-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methylpiperazine-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/C20H20ClN5O3S2/c1-24-6-8-25(9-7-24)20(28)29-19-16-15(30-10-11-31-16)18(27)26(19)14-5-3-12-2-4-13(21)22-17(12)23-14/h2-5,19H,6-11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
RMXOUBDDDQUBKD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
477.0696096

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20ClN5O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
478.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)C(=O)OC2C3=C(C(=O)N2C4=NC5=C(C=C4)C=CC(=N5)Cl)SCCS3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)C(=O)OC2C3=C(C(=O)N2C4=NC5=C(C=C4)C=CC(=N5)Cl)SCCS3

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
477.0696096

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
10  22  8
10  27  8
11  27  8
11  31  8
22  25  8
25  26  8
26  28  8
27  28  8
28  29  8
29  30  8
30  31  8
16  4  3

$$$$