25163648
  -OEChem-04252411462D

 57 59  0     0  0  0  0  0  0999 V2000
    2.8660   -3.3453    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6547    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3453    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622    0.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    0.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.6547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1612    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9632    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9387    3.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    3.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622    3.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    3.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412    2.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0232    1.4841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1011    1.4841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5832    2.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5521    3.5482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3801    2.7945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7443    2.7945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5722    3.5482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7001    4.4498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0036    4.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1208    4.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242    4.4498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.5353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.5353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -2.8203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.8203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -0.8453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -0.8453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -4.3823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -3.3084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 27  1  0  0  0  0
  6 21  1  0  0  0  0
  6 28  1  0  0  0  0
  7 22  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  2  0  0  0  0
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 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 31  1  0  0  0  0
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 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25163648

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
696

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQBEAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHwYAQAAADAbB2C4yB4MABAKIAiFSEHDCCBAkJQAIiBkODsgMJjaFtxuEMWhm5hGIqYeYyCCOAIAAgAAJAAABAAEAABIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(azepan-1-ylsulfonyl)-N-[(2-chloro-6-fluoro-phenyl)methyl]-2-methoxy-N-methyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-(1-azepanylsulfonyl)-N-[(2-chloro-6-fluorophenyl)methyl]-2-methoxy-N-methylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(azepan-1-ylsulfonyl)-<I>N</I>-[(2-chloro-6-fluorophenyl)methyl]-2-methoxy-<I>N</I>-methylbenzamide

> <PUBCHEM_IUPAC_NAME>
5-(azepan-1-ylsulfonyl)-N-[(2-chloro-6-fluorophenyl)methyl]-2-methoxy-N-methylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(azepan-1-ylsulfonyl)-N-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-2-methoxy-N-methyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(azepan-1-ylsulfonyl)-N-(2-chloro-6-fluoro-benzyl)-2-methoxy-N-methyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26ClFN2O4S/c1-25(15-18-19(23)8-7-9-20(18)24)22(27)17-14-16(10-11-21(17)30-2)31(28,29)26-12-5-3-4-6-13-26/h7-11,14H,3-6,12-13,15H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
LCOGYSWUQMXIPQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
468.1285843

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26ClFN2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
469.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CC1=C(C=CC=C1Cl)F)C(=O)C2=C(C=CC(=C2)S(=O)(=O)N3CCCCCC3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CC1=C(C=CC=C1Cl)F)C(=O)C2=C(C=CC(=C2)S(=O)(=O)N3CCCCCC3)OC

> <PUBCHEM_CACTVS_TPSA>
75.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
468.1285843

> <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>
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>
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
24  26  8
24  27  8
26  29  8
27  30  8
29  31  8
30  31  8

$$$$