4898653
  -OEChem-04252404512D

 37 40  0     0  0  0  0  0  0999 V2000
    4.1701    3.2288    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3010   -1.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861   -0.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    0.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548   -1.4188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    0.0812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -2.9188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -1.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548   -0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888   -1.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907   -1.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567   -1.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846   -0.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3010   -0.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080   -0.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227   -0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771   -1.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080   -1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8846   -0.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    0.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    2.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567   -2.5388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4936    0.4753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8482   -2.4320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -1.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8846   -1.5388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5046   -0.9188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8846   -0.2988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    1.4414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    0.3001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9518   -3.2288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.7801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    3.0907    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  3  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>
4898653

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

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

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

> <PUBCHEM_IUPAC_NAME>
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>
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>
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

> <PUBCHEM_IUPAC_INCHIKEY>
ZOQMXKZAELZTFZ-UHFFFAOYSA-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=C4)Cl)C(=N)N2O1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=NC(=O)C(=CC3=CC=C(O3)C4=CC(=CC=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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <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
8  12  1

$$$$