1868535
  -OEChem-05072415292D

 47 50  0     0  0  0  0  0  0999 V2000
    5.6602    5.8874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    1.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -1.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0614    4.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8804    3.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -1.8874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -0.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -1.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    2.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -1.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    3.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -3.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -3.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    2.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -4.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -4.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -4.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    3.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901    4.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791    4.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -5.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    5.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724    5.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4736    4.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -0.1975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -3.0775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440   -3.0775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440   -0.0775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.5087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    3.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -4.6974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440   -4.6974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435    2.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8735    4.4388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257    5.7494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9211   -5.8874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -6.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1611   -5.8874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6780    4.8046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  2  0  0  0  0
  4 16  2  0  0  0  0
  5 18  2  0  0  0  0
  6 32  1  0  0  0  0
  6 47  1  0  0  0  0
  7 32  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 36  1  0  0  0  0
 10 19  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  2  0  0  0  0
 14 17  1  0  0  0  0
 14 22  2  0  0  0  0
 15 33  1  0  0  0  0
 17 26  2  0  0  0  0
 17 27  1  0  0  0  0
 19 24  1  0  0  0  0
 19 34  1  0  0  0  0
 20 25  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 29  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 28  1  0  0  0  0
 26 41  1  0  0  0  0
 27 30  2  0  0  0  0
 27 42  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 31  1  0  0  0  0
 30 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1868535

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
821

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAEAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAAAB0AAAHgIQCAAADA6BmCAzzIPABkCIAqXSWACCCAAlJwAIiAEGbsiMJjrN95uGeSjsxTPI/aeY7vzuDAACAAABAAAYAAQAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-5-[5-[(E)-[2,4,6-trioxo-1-(p-tolyl)hexahydropyrimidin-5-ylidene]methyl]-2-furyl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-5-[5-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-furanyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-5-[5-[(<I>E</I>)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
2-chloro-5-[5-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-5-[5-[(E)-[1-(4-methylphenyl)-2,4,6-tris(oxidanylidene)-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-5-[5-[(E)-[2,4,6-triketo-1-(p-tolyl)hexahydropyrimidin-5-ylidene]methyl]-2-furyl]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H15ClN2O6/c1-12-2-5-14(6-3-12)26-21(28)17(20(27)25-23(26)31)11-15-7-9-19(32-15)13-4-8-18(24)16(10-13)22(29)30/h2-11H,1H3,(H,29,30)(H,25,27,31)/b17-11+

> <PUBCHEM_IUPAC_INCHIKEY>
YBEAEJVYDYSFMW-GZTJUZNOSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
450.0618639

> <PUBCHEM_MOLECULAR_FORMULA>
C23H15ClN2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
450.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)N2C(=O)C(=CC3=CC=C(O3)C4=CC(=C(C=C4)Cl)C(=O)O)C(=O)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)N2C(=O)/C(=C/C3=CC=C(O3)C4=CC(=C(C=C4)Cl)C(=O)O)/C(=O)NC2=O

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.0618639

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  19  8
10  20  8
13  21  8
14  22  8
17  26  8
17  27  8
19  24  8
2  13  8
2  14  8
20  25  8
21  22  8
23  24  8
23  25  8
26  28  8
27  30  8
28  31  8
30  31  8

$$$$