2185539
  -OEChem-04192404402D

 43 45  0     0  0  0  0  0  0999 V2000
    6.5880    2.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014    3.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424    2.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1555    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.1809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6555    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8147    2.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    1.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092    1.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456    0.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215    2.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8970    1.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    2.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8970    1.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2060    2.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3970    3.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582    4.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1384    0.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665    0.8046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879    2.7083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736    3.5269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    3.2127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2615    1.3838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957    3.0281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3970    4.0443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731    4.6162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974    4.5703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    3.6947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  3 27  1  0  0  0  0
  4 17  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 34  1  0  0  0  0
 20 24  1  0  0  0  0
 20 35  1  0  0  0  0
 21 25  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
2185539

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
685

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASIAAAAwAAAAAAAAAAABwAAAHgAEAAAADAzhmAYyzIMQRECJAq3S2wCCCAAkIgAoiAGObMoOJjKEtbuHOSjkxhGY6ce/kQIOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (4Z)-1-(2-furylmethyl)-2-methyl-4-[(4-nitrophenyl)methylene]-5-oxo-pyrrole-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(4Z)-1-(2-furanylmethyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxo-3-pyrrolecarboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (4<I>Z</I>)-1-(furan-2-ylmethyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (4Z)-1-(furan-2-ylmethyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (4Z)-1-(furan-2-ylmethyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxidanylidene-pyrrole-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z)-1-(2-furfuryl)-5-keto-2-methyl-4-(4-nitrobenzylidene)-2-pyrroline-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16N2O6/c1-12-17(19(23)26-2)16(10-13-5-7-14(8-6-13)21(24)25)18(22)20(12)11-15-4-3-9-27-15/h3-10H,11H2,1-2H3/b16-10-

> <PUBCHEM_IUPAC_INCHIKEY>
OKPRCZZOBQAZOL-YBEGLDIGSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
368.10083623

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
368.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)N1CC3=CC=CO3)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(/C(=C/C2=CC=C(C=C2)[N+](=O)[O-])/C(=O)N1CC3=CC=CO3)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.10083623

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
1  16  8
1  23  8
16  19  8
18  20  8
18  21  8
19  22  8
20  24  8
21  25  8
22  23  8
24  26  8
25  26  8

$$$$