1925141
  -OEChem-05231323592D

 41 43  0     0  0  0  0  0  0999 V2000
    2.0000    2.6900    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6900    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    4.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    3.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4 23  1  0  0  0  0
  4 29  1  0  0  0  0
  5 13  2  0  0  0  0
  6 17  2  0  0  0  0
  7 18  2  0  0  0  0
  8 30  1  0  0  0  0
  8 41  1  0  0  0  0
  9 30  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 31  1  0  0  0  0
 19 25  1  0  0  0  0
 19 33  1  0  0  0  0
 20 24  2  0  0  0  0
 20 34  1  0  0  0  0
 21 26  1  0  0  0  0
 21 35  1  0  0  0  0
 22 27  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 26 28  2  0  0  0  0
 26 37  1  0  0  0  0
 27 28  1  0  0  0  0
 27 38  1  0  0  0  0
 29 30  1  0  0  0  0
 29 39  1  0  0  0  0
 29 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1925141

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
741

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OAAGAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgIQCAAADA6hmCIxzoPABgCIAiXSWAKCCAAhJ0AIiAFEb8iNJivN85+GOCjsxTPL6aeQwAAOIABAIACACABAAIBAAQAQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2,6-dichloro-4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-hexahydropyrimidin-5-ylidene]methyl]phenoxy]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2,6-dichloro-4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[2,6-dichloro-4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2,6-bis(chloranyl)-4-[(E)-[1-(4-chlorophenyl)-2,4,6-tris(oxidanylidene)-1,3-diazinan-5-ylidene]methyl]phenoxy]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2,6-dichloro-4-[(E)-[1-(4-chlorophenyl)-2,4,6-triketo-hexahydropyrimidin-5-ylidene]methyl]phenoxy]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H11Cl3N2O6/c20-10-1-3-11(4-2-10)24-18(28)12(17(27)23-19(24)29)5-9-6-13(21)16(14(22)7-9)30-8-15(25)26/h1-7H,8H2,(H,25,26)(H,23,27,29)/b12-5+

> <PUBCHEM_IUPAC_INCHIKEY>
JILXXHWEGPWXHX-LFYBBSHMSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
467.968269

> <PUBCHEM_MOLECULAR_FORMULA>
C19H11Cl3N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
469.65944

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1N2C(=O)C(=CC3=CC(=C(C(=C3)Cl)OCC(=O)O)Cl)C(=O)NC2=O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1N2C(=O)/C(=C/C3=CC(=C(C(=C3)Cl)OCC(=O)O)Cl)/C(=O)NC2=O)Cl

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
467.968269

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  21  8
14  22  8
15  19  8
15  20  8
19  25  8
20  24  8
21  26  8
22  27  8
23  24  8
23  25  8
26  28  8
27  28  8

$$$$