9893571
  -OEChem-05092400592D

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    7.1962    4.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -5.7308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
9893571

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
742

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAGAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAAB1AAAHgIECAAADQ6hniIyjpAQBgCpA6TySgCCCAAkJQAomCEmTtoMJz6Ft5uCeaDn4BkI+ceYyOCOIAACAQCBAABAAAQCAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-isopropyl-isoxazol-4-yl]methoxy]phenyl]vinyl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-4-isoxazolyl]methoxy]phenyl]ethenyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(<I>E</I>)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(E)-2-[4-[[3-[2,6-bis(chloranyl)phenyl]-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-chloranyl-phenyl]ethenyl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-isopropyl-isoxazol-4-yl]methoxy]phenyl]vinyl]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H22Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b10-9+

> <PUBCHEM_IUPAC_INCHIKEY>
BYTNEISLBIENSA-MDZDMXLPSA-N

> <PUBCHEM_XLOGP3_AA>
8.3

> <PUBCHEM_EXACT_MASS>
541.061441

> <PUBCHEM_MOLECULAR_FORMULA>
C28H22Cl3NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
542.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)COC3=CC(=C(C=C3)C=CC4=CC(=CC=C4)C(=O)O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)COC3=CC(=C(C=C3)/C=C/C4=CC(=CC=C4)C(=O)O)Cl

> <PUBCHEM_CACTVS_TPSA>
72.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
541.061441

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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  11  8
11  12  8
16  17  8
16  18  8
17  20  8
18  21  8
19  22  8
19  23  8
20  24  8
21  24  8
22  26  8
23  27  8
25  26  8
25  27  8
29  31  8
29  32  8
31  33  8
32  34  8
33  35  8
34  35  8
4  10  8
4  8  8
8  12  8

$$$$