53454776
  -OEChem-05102416192D

 34 36  0     0  0  0  0  0  0999 V2000
    4.5772    2.2788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    0.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    3.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2438   -3.6636    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3778   -2.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9759    0.3363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    1.9424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1669    0.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9759   -0.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158    0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849    0.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759    1.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727    1.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4759    1.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099   -1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8419   -1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    1.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099   -2.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    2.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8419   -2.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9759   -2.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2438   -2.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0869    0.0087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3746    0.7325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1115    2.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8403    2.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5729   -0.8537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3788   -0.8537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3788   -2.4736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9759   -3.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    2.6635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    2.1117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    1.4303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  2  0  0  0  0
  4 23  1  0  0  0  0
  5 23  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 13  2  3  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 20  1  0  0  0  0
 16 29  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
53454776

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
557

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OABAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAAABwAAAHgQAAAAADAjB3gQ+yJMMEAioAzX3XACCgCB1AjAI2CE4bNgIJvLAlZGEMQhkxiHIyYe8yCCOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2-[(3-methyl-2,4-dioxo-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-[(3-methyl-2,4-dioxo-5-thiazolidinylidene)methyl]-1-pyrrolyl]benzoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[2-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate

> <PUBCHEM_IUPAC_NAME>
3-[2-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-[[3-methyl-2,4-bis(oxidanylidene)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-[(2,4-diketo-3-methyl-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12N2O4S/c1-17-14(19)13(23-16(17)22)9-12-6-3-7-18(12)11-5-2-4-10(8-11)15(20)21/h2-9H,1H3,(H,20,21)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
RHCSRIZWNIZTNG-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
327.04395301

> <PUBCHEM_MOLECULAR_FORMULA>
C16H11N2O4S-

> <PUBCHEM_MOLECULAR_WEIGHT>
327.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=O)C(=CC2=CC=CN2C3=CC=CC(=C3)C(=O)[O-])SC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=O)C(=CC2=CC=CN2C3=CC=CC(=C3)C(=O)[O-])SC1=O

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.04395301

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  1
11  14  8
12  14  8
15  18  8
16  20  8
18  21  8
20  21  8
6  11  8
6  8  8
8  12  8
9  15  8
9  16  8

$$$$