11259
  -OEChem-04252402032D

 42 43  0     0  0  0  0  0  0999 V2000
    4.2690   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    4.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    4.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.8700    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  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 33  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7 18  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  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
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11259

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
455

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAHgQQQAAADCjBWAQzwYLAAAKIAiRCUHDCABAgAgAIiJgIZIiIICKAkZGEIARglgIIyAcQgAAOEAAAACACAAAgAAAAQAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3-amino-4-methyl-phenyl)sulfonyl-3-cyclohexyl-urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3-amino-4-methylphenyl)sulfonyl-3-cyclohexylurea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3-amino-4-methylphenyl)sulfonyl-3-cyclohexylurea

> <PUBCHEM_IUPAC_NAME>
1-(3-amino-4-methylphenyl)sulfonyl-3-cyclohexylurea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3-azanyl-4-methyl-phenyl)sulfonyl-3-cyclohexyl-urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3-amino-4-methyl-phenyl)sulfonyl-3-cyclohexyl-urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H21N3O3S/c1-10-7-8-12(9-13(10)15)21(19,20)17-14(18)16-11-5-3-2-4-6-11/h7-9,11H,2-6,15H2,1H3,(H2,16,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
XXYTXQGCRQLRHA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.2

> <PUBCHEM_EXACT_MASS>
311.13036271

> <PUBCHEM_MOLECULAR_FORMULA>
C14H21N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
311.40

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2)N

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
311.13036271

> <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  18  8
17  20  8
18  19  8
19  20  8

$$$$