2032746
  -OEChem-04262403192D

 37 40  0     0  0  0  0  0  0999 V2000
    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
    2.8735   -2.7910    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  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 24  2  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2032746

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
658

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAASIAAAAwQAAAAAAAAEABwAAAHgAUAAAADASBmAAzBIJQBECoAqNyNACCCAGkIAApiAE2CNgMJjqEfRqGOSCkwBGIqYeIyPCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H13N3O3/c1-11-9-16-20-18(22)14(17(19)21(16)24-11)10-13-7-8-15(23-13)12-5-3-2-4-6-12/h2-10,19H,1H3/b14-10+,19-17?

> <PUBCHEM_IUPAC_INCHIKEY>
USRWAOOQISZBGA-JLQRMEIYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
319.09569129

> <PUBCHEM_MOLECULAR_FORMULA>
C18H13N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
319.3

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

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

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
319.09569129

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
10  17  8
14  18  8
16  20  8
16  21  8
17  18  8
2  10  8
2  14  8
20  22  8
21  23  8
22  24  8
23  24  8

$$$$