17582453
  -OEChem-04242417182D

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    6.9687    4.3275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9890   -4.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
17582453

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
784

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgQQAAAADQTB2gYyh5NIFEqoAiFyVHTK2CBreDAIiB+fGNgOZjKksTqfOCCk1hG4qYeUwBAOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(benzenesulfonyl)-2-[(E)-2-(3-methoxyphenyl)vinyl]oxazol-5-yl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(benzenesulfonyl)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-5-oxazolyl]-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-(benzenesulfonyl)-2-[(<I>E</I>)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazol-5-yl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-[4-(benzenesulfonyl)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazol-5-yl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-[(E)-2-(3-methoxyphenyl)ethenyl]-4-(phenylsulfonyl)-1,3-oxazol-5-yl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-besyl-2-[(E)-2-(3-methoxyphenyl)vinyl]oxazol-5-yl]isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25N3O5S/c1-31-19-7-5-6-17(16-19)10-11-21-26-23(33(29,30)20-8-3-2-4-9-20)24(32-21)27-14-12-18(13-15-27)22(25)28/h2-11,16,18H,12-15H2,1H3,(H2,25,28)/b11-10+

> <PUBCHEM_IUPAC_INCHIKEY>
UXJIBYNZIUFPBL-ZHACJKMWSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
467.15149208

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
467.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)C=CC2=NC(=C(O2)N3CCC(CC3)C(=O)N)S(=O)(=O)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)/C=C/C2=NC(=C(O2)N3CCC(CC3)C(=O)N)S(=O)(=O)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
467.15149208

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
15  17  8
19  21  8
19  22  8
2  15  8
2  18  8
21  24  8
22  25  8
24  26  8
25  26  8
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8
9  17  8
9  18  8

$$$$