6104167
  -OEChem-04242418132D

 43 46  0     0  0  0  0  0  0999 V2000
    2.8320    5.2859    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4432    1.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2438   -4.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778   -3.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9759   -0.9759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    1.3733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945   -0.2359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1669   -0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727   -0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9759   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772    0.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759    0.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849   -0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    2.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4759    0.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099   -2.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8419   -2.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099   -3.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    3.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    2.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8419   -3.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9759   -3.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9910    3.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968    3.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0399    4.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2438   -3.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0869   -1.3036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424   -0.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1115    1.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3746   -0.5797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8403    1.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5729   -2.1659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3788   -2.1659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7885    2.8290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0439    2.2456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3788   -3.7859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9759   -4.5959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517    4.4136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071    3.8302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7069   -5.2859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  2  0  0  0  0
  4 29  1  0  0  0  0
  4 43  1  0  0  0  0
  5 29  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  2  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  2  0  0  0  0
 15 33  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 24  1  0  0  0  0
 20 36  1  0  0  0  0
 21 25  1  0  0  0  0
 21 29  1  0  0  0  0
 22 26  1  0  0  0  0
 22 37  1  0  0  0  0
 23 27  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  2  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 28  2  0  0  0  0
 26 41  1  0  0  0  0
 27 28  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6104167

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
704

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAEAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAAB0AAAHgIQCAAADArBniQ9yJPMEgCoAzX3XACCgCA1ByAI2CG4btiIZvLBl7GUcQhsxSPI2ae8yCCOAABAQAAAAAAAAICAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2-[(E)-[1-(4-chlorophenyl)-2,5-dioxo-imidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-[(E)-[1-(4-chlorophenyl)-2,5-bis(oxidanylidene)imidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-[(E)-[1-(4-chlorophenyl)-2,5-diketo-imidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H14ClN3O4/c22-14-6-8-15(9-7-14)25-19(26)18(23-21(25)29)12-17-5-2-10-24(17)16-4-1-3-13(11-16)20(27)28/h1-12H,(H,23,29)(H,27,28)/b18-12+

> <PUBCHEM_IUPAC_INCHIKEY>
NWGYQTVHIXHPJH-LDADJPATSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
407.0672836

> <PUBCHEM_MOLECULAR_FORMULA>
C21H14ClN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
407.8

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

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

> <PUBCHEM_CACTVS_TPSA>
91.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.0672836

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
12  19  8
12  20  8
14  18  8
15  18  8
17  22  8
17  23  8
19  21  8
20  24  8
21  25  8
22  26  8
23  27  8
24  25  8
26  28  8
27  28  8
6  15  8
6  9  8
9  14  8

$$$$