18269405
  -OEChem-04252405562D

 60 62  0     0  0  0  0  0  0999 V2000
    3.7320    2.6547    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311    4.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6330    4.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086    5.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555    5.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    5.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    5.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111    4.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931    3.4841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7710    3.4841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530    4.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    5.5482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500    4.7945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4141    4.7945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2421    5.5482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    6.4498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734    6.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    6.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941    6.4498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.1916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.1177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.9530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.2253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.6553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -4.3084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -5.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -5.3823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.0353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -5.8453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -6.4653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -5.8453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 21  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  7 49  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  2  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 30  1  0  0  0  0
 26 29  1  0  0  0  0
 26 52  1  0  0  0  0
 27 29  2  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18269405

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
655

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgQQQAAADAzh2AYyx4LABAKIAiVSUHLCCBAhIgAIiBhObIgOJiLEsZ+HOCzk1BHY6AeQwLAOiAABACAcAAAQAAIAQDgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-2-(2,3-dimethylphenoxy)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(1-azepanylsulfonyl)-4-methylphenyl]-2-(2,3-dimethylphenoxy)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(2,3-dimethylphenoxy)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(2,3-dimethylphenoxy)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-2-(2,3-dimethylphenoxy)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-2-(2,3-dimethylphenoxy)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H30N2O4S/c1-17-9-8-10-21(19(17)3)29-16-23(26)24-20-12-11-18(2)22(15-20)30(27,28)25-13-6-4-5-7-14-25/h8-12,15H,4-7,13-14,16H2,1-3H3,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
MAZXYHYGKFQSPJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
430.19262862

> <PUBCHEM_MOLECULAR_FORMULA>
C23H30N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
430.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=CC=C1)OCC(=O)NC2=CC(=C(C=C2)C)S(=O)(=O)N3CCCCCC3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=CC=C1)OCC(=O)NC2=CC(=C(C=C2)C)S(=O)(=O)N3CCCCCC3)C

> <PUBCHEM_CACTVS_TPSA>
84.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.19262862

> <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>
14  15  8
14  16  8
15  18  8
16  17  8
17  20  8
18  20  8
23  24  8
23  26  8
24  25  8
25  27  8
26  29  8
27  29  8

$$$$