49852997
  -OEChem-04232409402D

 50 53  0     0  0  0  0  0  0999 V2000
    4.1701    5.2419    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2970   -1.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6650    2.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903    2.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4531   -4.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5871   -3.4319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1851   -0.9319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038    0.6741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7864    1.0106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    1.7968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3761   -0.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6819    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4251   -0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7038   -0.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092    0.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1851   -1.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8729    1.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851    0.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9942   -0.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6851    0.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191   -2.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0512   -2.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191   -3.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0512   -3.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1851   -3.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    2.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4531   -3.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    3.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    2.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    4.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2962   -1.2596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    0.6287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2525    0.1602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3234    1.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3207    1.1086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5838   -0.5357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0496    1.1086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7822   -2.1219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5881   -2.1219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5881   -3.7419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436    1.2952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1851   -4.5519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    3.4545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    2.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    3.7932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    5.1038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9162   -5.2419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  2  0  0  0  0
  4 22  2  0  0  0  0
  5 28  1  0  0  0  0
  5 50  1  0  0  0  0
  6 28  2  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 37  1  0  0  0  0
 10 22  1  0  0  0  0
 10 27  1  0  0  0  0
 10 44  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 34  1  0  0  0  0
 15 22  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  1  0  0  0  0
 16 23  2  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 24  2  0  0  0  0
 21 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
 25 43  1  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 46  1  0  0  0  0
 30 32  2  0  0  0  0
 30 47  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 48  1  0  0  0  0
 33 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49852997

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
834

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uQAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAAB0AAAHwAQCAAADAjBngw9yJPMEgCoAzX3XACCgCA1AiAI2CG4bNiIZvLAlbGUcQhs1yPI2Ye8yCCOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2-[(Z)-[1-[2-(3-fluoroanilino)-2-oxo-ethyl]-2,5-dioxo-imidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-[(Z)-[1-[2-(3-fluoroanilino)-2-oxoethyl]-2,5-dioxo-4-imidazolidinylidene]methyl]-1-pyrrolyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[2-[(<I>Z</I>)-[1-[2-(3-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
3-[2-[(Z)-[1-[2-(3-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-[(Z)-[1-[2-[(3-fluorophenyl)amino]-2-oxidanylidene-ethyl]-2,5-bis(oxidanylidene)imidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-[(Z)-[1-[2-(3-fluoroanilino)-2-keto-ethyl]-2,5-diketo-imidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H17FN4O5/c24-15-5-2-6-16(11-15)25-20(29)13-28-21(30)19(26-23(28)33)12-18-8-3-9-27(18)17-7-1-4-14(10-17)22(31)32/h1-12H,13H2,(H,25,29)(H,26,33)(H,31,32)/b19-12-

> <PUBCHEM_IUPAC_INCHIKEY>
MVMLMWXTWIVIJN-UNOMPAQXSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
448.11829782

> <PUBCHEM_MOLECULAR_FORMULA>
C23H17FN4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
448.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)N2C=CC=C2C=C3C(=O)N(C(=O)N3)CC(=O)NC4=CC(=CC=C4)F)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)N2C=CC=C2/C=C\3/C(=O)N(C(=O)N3)CC(=O)NC4=CC(=CC=C4)F)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.11829782

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
11  18  8
16  21  8
16  23  8
18  20  8
19  20  8
21  24  8
23  25  8
24  26  8
25  26  8
27  29  8
27  30  8
29  31  8
30  32  8
31  33  8
32  33  8
7  11  8
7  19  8

$$$$