32778
  -OEChem-04192415062D

 58 60  0     0  0  0  0  0  0999 V2000
    8.7788    0.9627    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    2.9627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2788    0.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788    1.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -4.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    3.9627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    2.9627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    1.4627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -3.6306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0109    6.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0109    6.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3874    5.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6344    5.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6099    4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4118    4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    2.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -3.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -4.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -5.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -5.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933   -6.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1488    6.7578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4523    6.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5695    6.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8729    6.7578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0008    5.8562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8288    5.1025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1930    5.1025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0209    5.8562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9899    4.3966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720    3.7921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5498    3.7921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0318    4.3966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0478    2.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1818    1.1527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027   -0.4547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042   -1.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.5827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497   -0.8473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   -2.6199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253   -1.9297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    0.7727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.6573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -2.2273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -5.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269   -5.9011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411   -6.7197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597   -6.4055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  2  0  0  0  0
  5 27  2  0  0  0  0
  6 11  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 44  1  0  0  0  0
  9 18  1  0  0  0  0
  9 45  1  0  0  0  0
 10 24  1  0  0  0  0
 10 27  1  0  0  0  0
 10 54  1  0  0  0  0
 11 28  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 25  1  0  0  0  0
 22 48  1  0  0  0  0
 23 26  2  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 55  1  0  0  0  0
 30 31  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
32778

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
697

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWAAAAAwAAAABYAAAAABwAAAHgQcQAAADAzB3gQzhZLyAAKpA6VyUnDCABAmIgA+uLm+bNoIZjqAlZOUMYh2lhiIycc/gIAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[4-(azepan-1-ylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-isoxazole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[4-[[(1-azepanylamino)-oxomethyl]sulfamoyl]phenyl]ethyl]-5-methyl-3-isoxazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[4-(azepan-1-ylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[4-(azepan-1-ylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[4-(azepan-1-ylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[4-(azepan-1-ylcarbamoylsulfamoyl)phenyl]ethyl]-5-methyl-isoxazole-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H27N5O5S/c1-15-14-18(23-30-15)19(26)21-11-10-16-6-8-17(9-7-16)31(28,29)24-20(27)22-25-12-4-2-3-5-13-25/h6-9,14H,2-5,10-13H2,1H3,(H,21,26)(H2,22,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
ZKUDBRCEOBOWLF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
449.17329015

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27N5O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
449.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=NO1)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NN3CCCCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=NO1)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NN3CCCCCC3

> <PUBCHEM_CACTVS_TPSA>
142

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
449.17329015

> <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>
11  28  8
19  22  8
19  23  8
20  25  8
20  26  8
22  25  8
23  26  8
28  29  8
29  30  8
6  11  8
6  30  8

$$$$