54679912
  -OEChem-05102407082D

 46 48  0     1  0  0  0  0  0999 V2000
    7.2852    2.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1096    2.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7006    1.4908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1654   -0.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884    1.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974    0.5429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0064    1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    2.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6974    2.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634   -0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314   -0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    1.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634   -1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314   -1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    2.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -3.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    3.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6517    1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    2.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3948    1.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6450    0.2614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9488    0.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7284    0.2742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6004   -0.6471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945   -0.6471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6004   -2.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945   -2.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    2.6605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0330    3.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    0.5753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5774   -3.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -4.0771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8174   -3.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879    3.7445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3606    0.6343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1403    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472    3.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8097    1.3901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8556    2.2657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9800    2.3116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 35  1  0  0  0  0
  2 11  2  0  0  0  0
  3 16  1  0  0  0  0
  3 24  1  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 25  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  2  0  0  0  0
  8 16  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  2  0  0  0  0
 14 31  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 34  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54679912

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
566

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAQAAAAA8QAAAAAAAAAABwAAAHgAACAAADCzhmgY+iJMIFgCoAjH3XAKCgCAxIiAI2CF4ZNgKJPrA8ZGGMAhmhgDY6QeYyOCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 4-hydroxy-5-oxo-2-(p-tolyl)-1-(3-pyridylmethyl)-2H-pyrrole-3-carboxylate

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 4-hydroxy-2-(4-methylphenyl)-5-oxo-1-(pyridin-3-ylmethyl)-2<I>H</I>-pyrrole-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 4-hydroxy-2-(4-methylphenyl)-5-oxo-1-(pyridin-3-ylmethyl)-2H-pyrrole-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-(4-methylphenyl)-4-oxidanyl-5-oxidanylidene-1-(pyridin-3-ylmethyl)-2H-pyrrole-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-5-keto-2-(p-tolyl)-1-(3-pyridylmethyl)-3-pyrroline-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N2O4/c1-3-26-20(25)16-17(15-8-6-13(2)7-9-15)22(19(24)18(16)23)12-14-5-4-10-21-11-14/h4-11,17,23H,3,12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
IUKMERJZCTUONG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
352.14230712

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
352.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(C(=O)N(C1C2=CC=C(C=C2)C)CC3=CN=CC=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(C(=O)N(C1C2=CC=C(C=C2)C)CC3=CN=CC=C3)O

> <PUBCHEM_CACTVS_TPSA>
79.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.14230712

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  17  8
14  18  8
15  20  8
15  21  8
17  19  8
18  19  8
20  23  8
23  25  8
6  21  8
6  25  8
7  9  3
9  13  8
9  14  8

$$$$