9576412
  -OEChem-05102400412D

 58 60  0     0  0  0  0  0  0999 V2000
    6.3582    4.0476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -3.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -0.9524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    4.0476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -4.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -4.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -1.9524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    5.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    6.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3582    5.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582    5.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    3.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    2.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -3.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    2.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    2.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -0.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479   -5.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -4.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554   -5.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -4.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7985   -6.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575   -4.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7496   -5.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9782    6.0476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    6.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7382    6.0476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3582    4.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9782    5.0476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3582    5.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582    5.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7382    5.0476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582    4.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951    2.3576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892    2.3576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951    0.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892    0.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027   -0.3448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -3.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -3.5396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -4.3208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231   -2.1424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463   -6.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123   -6.3019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494   -5.4358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4657   -5.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3432   -3.4848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6696   -6.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472   -4.5688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2103   -6.1534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 26  1  0  0  0  0
  3  7  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 25  1  0  0  0  0
  6 16  2  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
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 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 16 23  1  0  0  0  0
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 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
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 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
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 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 54  1  0  0  0  0
 28 30  2  0  0  0  0
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 29 31  2  0  0  0  0
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 31 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9576412

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
592

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgAMAAAADEzhngYyjpIYBACqAzTzTACSDAAloAAY2CE+TNgMJjLE9dqOvSjmyBlI6YeIyDCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenoxy-pyrazol-4-yl)methyleneamino]oxymethyl]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[(E)-(1,3-dimethyl-5-phenoxy-4-pyrazolyl)methylideneamino]oxymethyl]benzoic acid tert-butyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>tert</I>-butyl 4-[[(<I>E</I>)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate

> <PUBCHEM_IUPAC_NAME>
tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenoxy-pyrazol-4-yl)methylideneamino]oxymethyl]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[(E)-(1,3-dimethyl-5-phenoxy-pyrazol-4-yl)methyleneamino]oxymethyl]benzoic acid tert-butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+

> <PUBCHEM_IUPAC_INCHIKEY>
YYJNOYZRYGDPNH-MFKUBSTISA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
421.20015635

> <PUBCHEM_MOLECULAR_FORMULA>
C24H27N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
421.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN(C(=C1C=NOCC2=CC=C(C=C2)C(=O)OC(C)(C)C)OC3=CC=CC=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN(C(=C1/C=N/OCC2=CC=C(C=C2)C(=O)OC(C)(C)C)OC3=CC=CC=C3)C

> <PUBCHEM_CACTVS_TPSA>
74.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.20015635

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
13  18  8
13  19  8
14  15  8
14  16  8
17  20  8
17  21  8
18  20  8
19  21  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
5  15  8
5  6  8
6  16  8

$$$$