24747700
  -OEChem-05062414552D

 35 37  0     0  0  0  0  0  0999 V2000
    5.1646   -0.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    2.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0306   -3.1853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8396    1.4025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5306    2.3536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2216    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0306    0.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2434    1.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0306   -0.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5306    2.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5743    0.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9344    2.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1646   -0.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8966   -0.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962    1.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871    2.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1646   -1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8966   -1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0306   -2.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1662    2.8552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4293    1.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8950    2.8552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7659    0.2776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3493    3.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4336   -0.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813    0.6145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647    3.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276   -1.9953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4336   -1.9953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546   -1.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897    3.3769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    3.7749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    2.9937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 32  1  0  0  0  0
  2 17  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24747700

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
564

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAAQAAAAAwQAAAAAAAAAABAAAAHgAYCAAADAzBmAYyBoBiBgCIAqRWQACCCAAgIAIYqIAGCMgMJiKEsRuAcCAkwBEIuYeQwIAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4E)-3-hydroxy-4-[4-(4-methoxyphenyl)-1,2-dihydropyrazol-3-ylidene]cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(4E)-3-hydroxy-4-[4-(4-methoxyphenyl)-1,2-dihydropyrazol-3-ylidene]-1-cyclohexa-2,5-dienone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>E</I>)-3-hydroxy-4-[4-(4-methoxyphenyl)-1,2-dihydropyrazol-3-ylidene]cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_NAME>
(4E)-3-hydroxy-4-[4-(4-methoxyphenyl)-1,2-dihydropyrazol-3-ylidene]cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4E)-4-[4-(4-methoxyphenyl)-1,2-dihydropyrazol-3-ylidene]-3-oxidanyl-cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4E)-3-hydroxy-4-[4-(4-methoxyphenyl)-3-pyrazolin-3-ylidene]cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14N2O3/c1-21-12-5-2-10(3-6-12)14-9-17-18-16(14)13-7-4-11(19)8-15(13)20/h2-9,17-18,20H,1H3/b16-13+

> <PUBCHEM_IUPAC_INCHIKEY>
HJLVIKNTSOQRGH-DTQAZKPQSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
282.10044231

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
282.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=CNNC2=C3C=CC(=O)C=C3O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C\2=CNN/C2=C/3\C=CC(=O)C=C3O

> <PUBCHEM_CACTVS_TPSA>
70.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.10044231

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  15  8
12  16  8
15  17  8
16  17  8
8  11  8
8  12  8

$$$$