12004437
  -OEChem-04242421462D

 53 56  0     0  0  0  0  0  0999 V2000
    4.3987    1.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8419    1.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1783    1.8038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3474    0.1947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5451    4.0691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692    0.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2647    1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862    2.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8474    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    0.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3372    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962    4.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2393    3.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7041    5.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3983    4.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1904    4.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6552    5.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3494    5.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550   -0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2999    3.3960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7665    2.8036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5996   -0.3717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    1.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -0.1491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    1.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0844    4.4840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1104    3.1026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2434    5.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6511    3.6032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7841    6.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5410    4.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9390    5.4968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1578    5.8949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.6653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  2  0  0  0  0
  3 20  2  0  0  0  0
  4 32  1  0  0  0  0
  4 53  1  0  0  0  0
  5 32  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 37  1  0  0  0  0
  9 20  1  0  0  0  0
  9 23  1  0  0  0  0
  9 43  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 34  1  0  0  0  0
 14 20  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  0  0  0  0
 22 25  2  0  0  0  0
 22 42  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 32  1  0  0  0  0
 27 30  1  0  0  0  0
 27 46  1  0  0  0  0
 28 31  2  0  0  0  0
 28 47  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 33  1  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 33 50  1  0  0  0  0
 33 51  1  0  0  0  0
 33 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12004437

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
812

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAAB0AAAHgAQCAAADAjBngQ/yJPMEgCoAzX3XACCgCA1AiAI2CG4bNiIZvLAlbGUcQhs1yPI2YeY2SOeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-[(E)-[2,5-diketo-1-[2-keto-2-(p-toluidino)ethyl]imidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H20N4O5/c1-15-4-8-17(9-5-15)25-21(29)14-28-22(30)20(26-24(28)33)13-19-3-2-12-27(19)18-10-6-16(7-11-18)23(31)32/h2-13H,14H2,1H3,(H,25,29)(H,26,33)(H,31,32)/b20-13+

> <PUBCHEM_IUPAC_INCHIKEY>
OXLRXBDZTZNDME-DEDYPNTBSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
444.14336975

> <PUBCHEM_MOLECULAR_FORMULA>
C24H20N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
444.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)NC(=O)CN2C(=O)C(=CC3=CC=CN3C4=CC=C(C=C4)C(=O)O)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)NC(=O)CN2C(=O)/C(=C\C3=CC=CN3C4=CC=C(C=C4)C(=O)O)/NC2=O

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.14336975

> <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>
10  17  8
15  21  8
15  22  8
17  19  8
18  19  8
21  24  8
22  25  8
23  27  8
23  28  8
24  26  8
25  26  8
27  30  8
28  31  8
29  30  8
29  31  8
7  10  8
7  18  8

$$$$