54686983
  -OEChem-04262423532D

 48 50  0     1  0  0  0  0  0999 V2000
    7.1485   -3.8370    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2363    2.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086    0.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4674    3.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0662    2.4064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1485   -3.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1485   -3.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1620    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1590    2.4492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1485    0.1630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.4710    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1485   -4.8370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3395    0.7508    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6485    1.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884    0.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485    1.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1485   -0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805   -0.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    2.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0145   -1.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2824   -1.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    0.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1485   -2.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0145   -2.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2824   -2.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294   -0.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863   -0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8796    4.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2864    5.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2425    0.1384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7742    1.7174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6412   -0.9512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5514   -1.0270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7455   -1.0270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5514   -2.6470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7455   -2.6470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005   -1.4518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966   -0.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8529    2.4461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3656    4.5801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    3.7874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6854   -5.1470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6115   -5.1470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8528    4.8948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5386    5.7134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200    5.3992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 12  1  0  0  0  0
  1 25  1  0  0  0  0
  2 17  1  0  0  0  0
  2 41  1  0  0  0  0
  3 16  2  0  0  0  0
  4 21  1  0  0  0  0
  4 30  1  0  0  0  0
  5 21  2  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 24  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  2  0  0  0  0
 14 21  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 33  1  0  0  0  0
 20 28  2  0  0  0  0
 20 34  1  0  0  0  0
 22 26  1  0  0  0  0
 22 35  1  0  0  0  0
 23 27  2  0  0  0  0
 23 36  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
 28 29  1  0  0  0  0
 28 39  1  0  0  0  0
 29 40  1  0  0  0  0
 30 31  1  0  0  0  0
 30 42  1  0  0  0  0
 30 43  1  0  0  0  0
 31 46  1  0  0  0  0
 31 47  1  0  0  0  0
 31 48  1  0  0  0  0
M  CHG  2   8  -1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
54686983

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
868

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PABAAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHgQUSAAADCzh2AYyyYMQRgKJAiXSW3LCABAhIgAoiBlIZMoKJDrAsZGGMAhmhgDY6QeYyKCOAAQAQAAAAAAACACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 4-hydroxy-2-(3-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-2-(3-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 4-hydroxy-2-(3-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2<I>H</I>-pyrrole-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 4-hydroxy-2-(3-nitrophenyl)-5-oxo-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-(3-nitrophenyl)-4-oxidanyl-5-oxidanylidene-1-(4-sulfamoylphenyl)-2H-pyrrole-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-5-keto-2-(3-nitrophenyl)-1-(4-sulfamoylphenyl)-3-pyrroline-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17N3O8S/c1-2-30-19(25)15-16(11-4-3-5-13(10-11)22(26)27)21(18(24)17(15)23)12-6-8-14(9-7-12)31(20,28)29/h3-10,16,23H,2H2,1H3,(H2,20,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
JEWNYWIRCXUNKJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
447.07363568

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17N3O8S

> <PUBCHEM_MOLECULAR_WEIGHT>
447.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(C(=O)N(C1C2=CC(=CC=C2)[N+](=O)[O-])C3=CC=C(C=C3)S(=O)(=O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(C(=O)N(C1C2=CC(=CC=C2)[N+](=O)[O-])C3=CC=C(C=C3)S(=O)(=O)N)O

> <PUBCHEM_CACTVS_TPSA>
181

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
447.07363568

> <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>
13  15  3
15  19  8
15  20  8
18  22  8
18  23  8
19  24  8
20  28  8
22  26  8
23  27  8
24  29  8
25  26  8
25  27  8
28  29  8

$$$$