52097256
  -OEChem-05052420132D

 37 40  0     0  0  0  0  0  0999 V2000
    2.4955   -2.8307    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3533    1.7305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -0.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    3.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    2.0352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    3.5352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.5352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9369    2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533    3.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9369    2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901   -2.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913   -1.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778   -3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791   -2.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724   -3.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    1.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5459    3.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.1390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -1.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9369    1.9152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5569    2.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9369    3.1552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435   -1.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    0.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257   -4.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0957   -2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4368   -3.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 33  1  0  0  0  0
 23 25  1  0  0  0  0
 23 35  1  0  0  0  0
 24 25  2  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52097256

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
700

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAEAAAAAAAAAAAAAAAAASIAAAAwQAAAAAAAAEABwAAAHgIUAAAADAaBmCAzBIJQBECoAqNyNACCCAGkJQApiAE2CtgMJjqFfxqGOSCkwBGIrYeIyPCOAAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6E)-6-[[5-(2-chlorophenyl)-2-furyl]methylene]-7-imino-2-methyl-isoxazolo[2,3-a]pyrimidin-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6E)-6-[[5-(2-chlorophenyl)-2-furanyl]methylidene]-7-imino-2-methyl-5-isoxazolo[2,3-a]pyrimidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>E</I>)-6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one

> <PUBCHEM_IUPAC_NAME>
(6E)-6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6E)-7-azanylidene-6-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6E)-6-[[5-(2-chlorophenyl)-2-furyl]methylene]-7-imino-2-methyl-isoxazolo[2,3-a]pyrimidin-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H12ClN3O3/c1-10-8-16-21-18(23)13(17(20)22(16)25-10)9-11-6-7-15(24-11)12-4-2-3-5-14(12)19/h2-9,20H,1H3/b13-9+,20-17?

> <PUBCHEM_IUPAC_INCHIKEY>
JGGKTQSSXWCMOE-ZGKRQABFSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
353.0567189

> <PUBCHEM_MOLECULAR_FORMULA>
C18H12ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
353.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=NC(=O)C(=CC3=CC=C(O3)C4=CC=CC=C4Cl)C(=N)N2O1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=NC(=O)/C(=C/C3=CC=C(O3)C4=CC=CC=C4Cl)/C(=N)N2O1

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.0567189

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
11  18  8
15  19  8
17  21  8
17  22  8
18  19  8
21  23  8
22  24  8
23  25  8
24  25  8
3  11  8
3  15  8

$$$$