24761624
  -OEChem-05032421302D

 37 39  0     0  0  0  0  0  0999 V2000
   10.0634    3.9840    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2395    1.5106    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6244    2.6320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -0.8689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.9840    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177    0.8524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9840    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.7122    0.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3000    1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486    0.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2177    1.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8933    2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2945    1.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810    3.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8823    2.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4756    3.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5413    0.1519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    0.4761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    2.5353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5467    0.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.1740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2289    3.8459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989    2.1966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 12  2  0  0  0  0
  5 20  1  0  0  0  0
  5 37  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 17 30  1  0  0  0  0
 18 23  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 24  1  0  0  0  0
 21 26  1  0  0  0  0
 22 25  2  0  0  0  0
 22 33  1  0  0  0  0
 23 25  1  0  0  0  0
 23 34  1  0  0  0  0
 24 26  2  0  0  0  0
 24 35  1  0  0  0  0
 26 36  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
24761624

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
616

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OABkAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgYECAAADA7B2CQwxoMQQgiNAiVSUwCCAABgJxgoiAAObsoIJiKDk5OEcAhkxhGI2YewwCAOBEAAQAAIAAAIgACAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E)-3-[(4-chlorophenyl)methyl]-5-[(2-hydroxy-5-nitro-phenyl)methylene]-2-thioxo-thiazolidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5E)-3-[(4-chlorophenyl)methyl]-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-4-thiazolidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>E</I>)-3-[(4-chlorophenyl)methyl]-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

> <PUBCHEM_IUPAC_NAME>
(5E)-3-[(4-chlorophenyl)methyl]-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5E)-3-[(4-chlorophenyl)methyl]-5-[(5-nitro-2-oxidanyl-phenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-3-(4-chlorobenzyl)-5-(2-hydroxy-5-nitro-benzylidene)-2-thioxo-thiazolidin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H11ClN2O4S2/c18-12-3-1-10(2-4-12)9-19-16(22)15(26-17(19)25)8-11-7-13(20(23)24)5-6-14(11)21/h1-8,21H,9H2/b15-8+

> <PUBCHEM_IUPAC_INCHIKEY>
PQXPUDSXKHSHBY-OVCLIPMQSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
405.9848769

> <PUBCHEM_MOLECULAR_FORMULA>
C17H11ClN2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
406.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CN2C(=O)C(=CC3=C(C=CC(=C3)[N+](=O)[O-])O)SC2=S)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CN2C(=O)/C(=C\C3=C(C=CC(=C3)[N+](=O)[O-])O)/SC2=S)Cl

> <PUBCHEM_CACTVS_TPSA>
144

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.9848769

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  17  8
11  18  8
16  19  8
16  20  8
17  22  8
18  23  8
19  21  8
20  24  8
21  26  8
22  25  8
23  25  8
24  26  8

$$$$