251
  -OEChem-04262419572D

 77 80  0     0  0  0  0  0  0999 V2000
    7.8380    5.7810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1101   -2.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2392    4.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912   -0.3319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7360   -5.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9759    0.7970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8574   -0.3091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772    2.7395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746   -3.3576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4759    2.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2747   -0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9439    0.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759    2.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7747   -1.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1669    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7360    1.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0637    3.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7529   -1.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2802   -0.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6569    4.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8881    3.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158    1.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6924   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3680   -2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4960   -1.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727    1.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2881   -2.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    2.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9573   -3.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2447    4.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6979   -1.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    3.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4573   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    0.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4791   -4.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9518   -3.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8640   -5.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933    0.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2762   -6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1967    1.4907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4944    2.6989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    3.4916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4511    0.0550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7230   -0.2692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9759    0.1770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3944    0.0009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2262    4.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1429    3.7118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3897    3.5093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5237    3.6465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3865    2.7805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0869    0.4694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5215   -1.9460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2497   -1.6218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8016   -2.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1158   -2.9914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9344   -2.6772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0857   -1.7811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1141    3.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522    0.1219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    3.1242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    2.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    1.8910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0166   -4.2061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5684   -3.5247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8870   -2.9729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4806   -5.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2024    6.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935   -1.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288    1.0206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411   -0.0474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6596   -6.2178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5284   -6.8490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  1 72  1  0  0  0  0
  2 34  1  0  0  0  0
  2 73  1  0  0  0  0
  3 33  2  0  0  0  0
  4 34  2  0  0  0  0
  5 35  2  0  0  0  0
  6 39  2  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 49  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  8 50  1  0  0  0  0
  9 28  1  0  0  0  0
  9 35  1  0  0  0  0
  9 63  1  0  0  0  0
 10 29  2  0  0  0  0
 10 39  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 13 21  1  0  0  0  0
 14 18  2  3  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 20  1  0  0  0  0
 16 26  1  0  0  0  0
 17 24  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 27  2  3  0  0  0
 21 25  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 33  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 28  2  3  0  0  0
 24 56  1  0  0  0  0
 25 34  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 29  1  0  0  0  0
 27 62  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  2  0  0  0  0
 30 37  1  0  0  0  0
 31 35  1  0  0  0  0
 31 38  1  0  0  0  0
 32 36  2  0  0  0  0
 32 40  1  0  0  0  0
 36 39  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  2  0  0  0  0
 37 64  1  0  0  0  0
 38 65  1  0  0  0  0
 38 66  1  0  0  0  0
 38 67  1  0  0  0  0
 40 68  1  0  0  0  0
 40 69  1  0  0  0  0
 40 70  1  0  0  0  0
 41 43  2  0  0  0  0
 41 71  1  0  0  0  0
 42 74  1  0  0  0  0
 42 75  1  0  0  0  0
 43 76  1  0  0  0  0
 43 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
251

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1530

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uAAAAAAAAAAAAAAAAAAAAWIECAAAAAAAAAAAAAABgAAAHgAQCAAADAiBngACiJLJkgCoAyXyXACCgCAhAiAImSEwRNgIIHLAkJGEQAhklADIyQeY2TOegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2-[[3-(2-carboxyethyl)-4-methyl-5-[(4-methyl-5-oxo-3-vinyl-pyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methylene]-4-methyl-5-[(3-methyl-5-oxo-4-vinyl-pyrrol-2-yl)methylene]pyrrol-3-yl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-[[3-(2-carboxyethyl)-5-[(3-ethenyl-4-methyl-5-oxo-2-pyrrolylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxo-2-pyrrolyl)methylidene]-4-methyl-3-pyrrolyl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[2-[[3-(2-carboxyethyl)-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1<I>H</I>-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-[2-[[3-(2-carboxyethyl)-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-[[5-[(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methylidene]-4-methyl-pyrrol-3-yl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-[[3-(2-carboxyethyl)-5-[(5-keto-4-methyl-3-vinyl-3-pyrrolin-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylene]-5-[(5-keto-3-methyl-4-vinyl-pyrrol-2-yl)methylene]-4-methyl-3-pyrrolin-3-yl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)

> <PUBCHEM_IUPAC_INCHIKEY>
RCNSAJSGRJSBKK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
582.24783482

> <PUBCHEM_MOLECULAR_FORMULA>
C33H34N4O6

> <PUBCHEM_MOLECULAR_WEIGHT>
582.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)NC1=CC4=NC(=O)C(=C4C)C=C)CCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)NC1=CC4=NC(=O)C(=C4C)C=C)CCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
161

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
582.24783482

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
3

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  15  8
13  14  8
13  16  8
14  18  1
15  17  8
16  20  8
20  27  1
24  28  1
7  12  8
7  17  8
8  14  8
8  20  8

$$$$