1989
 OpenBabel05082101102D

 42 43  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1996    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6762    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966    4.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1996    4.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6762    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -5.0369    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 21  2  0  0  0  0
  6  8  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 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 13  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 22  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1989

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
498

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAHgQQQAAADCzB2AQzAYLAAAKIAqBSEHBCABAkAAAIiJkIAMiIIDKAlRCEIQAglgIIiYcYiICOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-acetylphenyl)sulfonyl-3-cyclohexyl-urea

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(4-acetylphenyl)sulfonyl-3-cyclohexylurea

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-acetylphenyl)sulfonyl-3-cyclohexylurea

>  <PUBCHEM_IUPAC_NAME>
1-(4-acetylphenyl)sulfonyl-3-cyclohexylurea

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-cyclohexyl-3-(4-ethanoylphenyl)sulfonyl-urea

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-acetylphenyl)sulfonyl-3-cyclohexyl-urea

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)

>  <PUBCHEM_IUPAC_INCHIKEY>
VGZSUPCWNCWDAN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.4

>  <PUBCHEM_EXACT_MASS>
324.114378

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H20N2O4S

>  <PUBCHEM_MOLECULAR_WEIGHT>
324.4

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

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

>  <PUBCHEM_CACTVS_TPSA>
101

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.114378

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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

$$$$
