2208583
  -OEChem-05112400372D

 44 47  0     0  0  0  0  0  0999 V2000
    5.3480    5.1397    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6742   -2.8442    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4011    0.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2101   -2.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9421    0.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    4.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657    5.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9421   -2.8442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8082   -1.3442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761   -1.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761   -2.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2101    0.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    1.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9421   -3.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2101   -0.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223    2.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8082   -2.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9421   -0.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0191    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7101    1.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    3.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1278    2.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8082   -4.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761   -4.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    4.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413    4.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400    3.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8082   -5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761   -5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9421   -5.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590    4.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6732   -1.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6088    0.5520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0745    2.1962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3451   -1.0342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1456    3.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756    1.8327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3451   -4.0342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5392   -4.0342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234    3.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3451   -5.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5392   -5.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9421   -6.4642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.3277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 17  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  2  0  0  0  0
  5 18  2  0  0  0  0
  6 31  1  0  0  0  0
  6 44  1  0  0  0  0
  7 31  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  2  0  0  0  0
 13 16  1  0  0  0  0
 13 20  2  0  0  0  0
 14 23  2  0  0  0  0
 14 24  1  0  0  0  0
 15 32  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 26  1  0  0  0  0
 21 36  1  0  0  0  0
 22 27  2  0  0  0  0
 22 37  1  0  0  0  0
 23 28  1  0  0  0  0
 23 38  1  0  0  0  0
 24 29  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 31  1  0  0  0  0
 27 40  1  0  0  0  0
 28 30  2  0  0  0  0
 28 41  1  0  0  0  0
 29 30  1  0  0  0  0
 29 42  1  0  0  0  0
 30 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2208583

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
797

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OABEAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAAAB0AAAHgYQCAAADA6BmCAxzIPABkCMAqXSWACCCAAlJwkIiAEGbsiMJjrN95uGeSjsxRPI/aeYyPCOQAAAIAABAACAAABAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-4-[5-[(E)-(4,6-dioxo-1-phenyl-2-thioxo-hexahydropyrimidin-5-ylidene)methyl]-2-furyl]benzoic acid

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-4-[5-[(E)-(4,6-diketo-1-phenyl-2-thioxo-hexahydropyrimidin-5-ylidene)methyl]-2-furyl]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H13ClN2O5S/c23-17-10-12(6-8-15(17)21(28)29)18-9-7-14(30-18)11-16-19(26)24-22(31)25(20(16)27)13-4-2-1-3-5-13/h1-11H,(H,28,29)(H,24,26,31)/b16-11+

> <PUBCHEM_IUPAC_INCHIKEY>
WETBJOIOAYPEBW-LFIBNONCSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
452.0233704

> <PUBCHEM_MOLECULAR_FORMULA>
C22H13ClN2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
452.9

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

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

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
452.0233704

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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
13  20  8
14  23  8
14  24  8
16  21  8
16  22  8
19  20  8
21  26  8
22  27  8
23  28  8
24  29  8
25  26  8
25  27  8
28  30  8
29  30  8
3  12  8
3  13  8

$$$$