1965991
  -OEChem-05231300032D

 37 40  0     0  0  0  0  0  0999 V2000
    2.0000   -2.1720    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2955    1.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7807    0.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7512   -0.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3493    1.0665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833   -0.4335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    2.5665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    1.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3493    0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    1.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852    1.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7512    1.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8791    0.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2955   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -0.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -1.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716    1.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025    0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8791    0.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -1.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -1.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -2.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -2.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7512    2.1865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4881   -0.8275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8427    2.0797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859    0.7949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8791   -0.0535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4991    0.5665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8791    1.1865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -0.6524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002   -1.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0202    2.8765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413   -3.2736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   -3.4429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  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
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1965991

> <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>
AAADccB7MAAEAAAAAAAAAAAAAAAAASIAAAAwQAAAAAAAAEABwAAAHgIUAAAADAaBmCAzBIJQBECoAqNyNACCCAGkJQApiAE2CtgMJjqFfxqGOSCkwBGIqYeIyPCOAAAAIAAAAAAAAABAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H12ClN3O3/c1-10-7-16-21-18(23)14(17(20)22(16)25-10)9-13-5-6-15(24-13)11-3-2-4-12(19)8-11/h2-9,20H,1H3/b14-9-,20-17?

> <PUBCHEM_IUPAC_INCHIKEY>
ZOQMXKZAELZTFZ-FMVWKBIMSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
353.056719

> <PUBCHEM_MOLECULAR_FORMULA>
C18H12ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
353.75918

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

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

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.056719

> <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>
4

> <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

$$$$