6619281
  -OEChem-04262413072D

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    5.4641   -2.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4641   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9407   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2087    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
6619281

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
692

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgQUQAAADQzB3gYyx7LQBAKpAyVyUnDCCBQgMgAomL0+fJoMZrKEsZuEMCxm1pGI6AeUwCAOAAAAACAIASAAAAAAQBACQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-<I>N</I>-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-benzofurazan-4-ylsulfonyl-N-o-anisyl-isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N4O5S/c1-28-17-7-3-2-5-15(17)13-21-20(25)14-9-11-24(12-10-14)30(26,27)18-8-4-6-16-19(18)23-29-22-16/h2-8,14H,9-13H2,1H3,(H,21,25)

> <PUBCHEM_IUPAC_INCHIKEY>
ZKRNZDOISFJZAW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
430.13109099

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N4O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
430.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1CNC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CC4=NON=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1CNC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CC4=NON=C43

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.13109099

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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  21  8
17  18  8
17  20  8
18  21  8
20  23  8
21  24  8
22  25  8
22  26  8
23  24  8
25  27  8
26  28  8
27  29  8
28  29  8
5  10  8
5  9  8
9  18  8

$$$$