52097261
  -OEChem-04252410412D

 37 40  0     0  0  0  0  0  0999 V2000
    5.6602   -3.8874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3533    2.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    3.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    2.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    3.8874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    2.3874    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
    4.5411    1.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9369    2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533    3.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -0.6514    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
    3.8968   -1.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -0.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9369    2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901   -2.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913   -1.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791   -2.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724   -3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    2.1974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5459    4.2815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9369    2.2675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5569    2.8874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9369    3.5074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8735   -2.4388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435   -0.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    0.5775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257   -3.7494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0957   -2.1001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  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 35  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  2  0  0  0  0
 17 22  1  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  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 23 25  2  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52097261

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
692

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAEAAAAAAAAAAAAAAAAASIAAAAwQAAAAAAAAEABwAAAHgIUAAAADAaBmCAzBIJQBECoAqNyNACCCAGkJQApiAE2CtgMJjqFfxqGOSCkwBGIqYeIyPCOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6E)-6-[[5-(4-chlorophenyl)-2-furyl]methylene]-7-imino-2-methyl-isoxazolo[2,3-a]pyrimidin-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6E)-6-[[5-(4-chlorophenyl)-2-furanyl]methylidene]-7-imino-2-methyl-5-isoxazolo[2,3-a]pyrimidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>E</I>)-6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one

> <PUBCHEM_IUPAC_NAME>
(6E)-6-[[5-(4-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-(4-chlorophenyl)furan-2-yl]methylidene]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6E)-6-[[5-(4-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)14(17(20)22(16)25-10)9-13-6-7-15(24-13)11-2-4-12(19)5-3-11/h2-9,20H,1H3/b14-9+,20-17?

> <PUBCHEM_IUPAC_INCHIKEY>
YLLIPGGBIYYOMX-WJNHLLBISA-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=C(C=C4)Cl)C(=N)N2O1

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

$$$$