5503
 OpenBabel05082101102D

 42 43  0  0  0  0  0  0  0  0999 V2000
    5.4641   -1.5953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -2.4614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -0.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    3.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    3.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    2.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3196    2.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952    1.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0971    1.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8341    4.1998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1376    3.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2548    3.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5582    4.1998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6861    3.2982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5141    2.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8782    2.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7062    3.2982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6752    1.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572    1.2341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2351    1.2341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7171    1.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.7853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.0584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.9053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.1323    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  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7 14  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5503

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
431

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAAAAAAAwAAAABYAAAAABAAAAHgQYQAAADADBWAQzAYJiAAKIAiBCEHBCABAgAAAeqBgIAIgIICKAkRCEIAAwgACIiAcQgAAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(azepan-1-yl)-3-(p-tolylsulfonyl)urea

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(1-azepanyl)-3-(4-methylphenyl)sulfonylurea

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea

>  <PUBCHEM_IUPAC_NAME>
1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(azepan-1-yl)-3-(4-methylphenyl)sulfonyl-urea

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(azepan-1-yl)-3-tosyl-urea

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)

>  <PUBCHEM_IUPAC_INCHIKEY>
OUDSBRTVNLOZBN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.5

>  <PUBCHEM_EXACT_MASS>
311.130363

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H21N3O3S

>  <PUBCHEM_MOLECULAR_WEIGHT>
311.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CCCCCC2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CCCCCC2

>  <PUBCHEM_CACTVS_TPSA>
86.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
311.130363

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
15  16  8
15  17  8
16  19  8
17  20  8
18  19  8
18  20  8

$$$$
