5706877
  -OEChem-05072404202D

 33 34  0     0  0  0  0  0  0999 V2000
    5.5686    3.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5366    0.7049    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8424    0.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    3.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    1.0139    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3776    1.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.7088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9765    2.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6579    2.5659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1061    3.2473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -3.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 18  2  0  0  0  0
 15 25  1  0  0  0  0
 16 19  2  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 29  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
5706877

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
358

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgAUAAAACAzBlgYyxpLQRACpAaR2QwCCCAAlMgAomKG/fNoOZjrEsZuEMahm0NlI6ceQUAMAAAAAAgAAAAAAAAAEAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methoxy-N-[(E)-2-(3-methyl-4-nitro-isoxazol-5-yl)vinyl]aniline

> <PUBCHEM_IUPAC_CAS_NAME>
3-methoxy-N-[(E)-2-(3-methyl-4-nitro-5-isoxazolyl)ethenyl]aniline

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-methoxy-<I>N</I>-[(<I>E</I>)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline

> <PUBCHEM_IUPAC_NAME>
3-methoxy-N-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methoxy-N-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-methoxyphenyl)-[(E)-2-(3-methyl-4-nitro-isoxazol-5-yl)vinyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H13N3O4/c1-9-13(16(17)18)12(20-15-9)6-7-14-10-4-3-5-11(8-10)19-2/h3-8,14H,1-2H3/b7-6+

> <PUBCHEM_IUPAC_INCHIKEY>
PHDPDISOBZPHKI-VOTSOKGWSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
275.09060590

> <PUBCHEM_MOLECULAR_FORMULA>
C13H13N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
275.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NOC(=C1[N+](=O)[O-])C=CNC2=CC(=CC=C2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NOC(=C1[N+](=O)[O-])/C=C/NC2=CC(=CC=C2)OC

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
275.09060590

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1  6  8
1  9  8
10  13  8
10  15  8
13  16  8
15  18  8
16  19  8
18  19  8
6  11  8
8  11  8
8  9  8

$$$$