40990879
  -OEChem-04242415132D

 49 52  0     0  0  0  0  0  0999 V2000
    5.2647    1.3110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8701    5.7514    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7541   -0.8050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862    2.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6609    2.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8474    0.9746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2432    2.0972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692    0.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8419    1.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -0.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3474    0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1783    1.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2486    1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6499    3.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0621    3.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6444    3.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4689    4.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0512    4.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4634    4.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550   -0.9591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7987    0.4607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4435    0.9292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -0.2352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    1.4090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    1.4090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076    1.5956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4455    3.7550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0089    2.6137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1044    5.2349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6678    4.0936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2 33  1  0  0  0  0
  3 18  2  0  0  0  0
  4 20  2  0  0  0  0
  5 23  2  0  0  0  0
  6 30  1  0  0  0  0
  6 49  1  0  0  0  0
  7 30  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
  9 20  1  0  0  0  0
 10 23  1  0  0  0  0
 10 27  1  0  0  0  0
 10 44  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 21  2  0  0  0  0
 12 22  1  0  0  0  0
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 13 18  1  0  0  0  0
 14 34  1  0  0  0  0
 15 23  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  2  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 19 39  1  0  0  0  0
 21 24  1  0  0  0  0
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 22 25  2  0  0  0  0
 22 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 28 45  1  0  0  0  0
 29 32  2  0  0  0  0
 29 46  1  0  0  0  0
 31 33  2  0  0  0  0
 31 47  1  0  0  0  0
 32 33  1  0  0  0  0
 32 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40990879

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
821

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQBAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAAB0AAAHwQQCAAADAjB3gw8yJPMEgioAzX3XACCgCB1AjAI2CG4bNgIZvLAlbGUcQhk1iHI2YeY2SOeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-[[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H16FN3O5S/c24-15-5-7-16(8-6-15)25-20(28)13-27-21(29)19(33-23(27)32)12-18-2-1-11-26(18)17-9-3-14(4-10-17)22(30)31/h1-12H,13H2,(H,25,28)(H,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
KKJFAXGSYKSEJR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
465.07946996

> <PUBCHEM_MOLECULAR_FORMULA>
C23H16FN3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
465.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN(C(=C1)C=C2C(=O)N(C(=O)S2)CC(=O)NC3=CC=C(C=C3)F)C4=CC=C(C=C4)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN(C(=C1)C=C2C(=O)N(C(=O)S2)CC(=O)NC3=CC=C(C=C3)F)C4=CC=C(C=C4)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
465.07946996

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  17  8
12  21  8
12  22  8
13  14  1
16  19  8
17  19  8
21  24  8
22  25  8
24  26  8
25  26  8
27  28  8
27  29  8
28  31  8
29  32  8
31  33  8
32  33  8
8  11  8
8  16  8

$$$$