4463696
  -OEChem-05221302262D

 32 33  0     0  0  0  0  0  0999 V2000
    2.8660   -3.2330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5640    2.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8569    3.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228    3.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062    3.1445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4035    1.9093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1629    2.3478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174    4.3318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2580    3.8934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4217    3.3137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9833    4.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.5770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.1960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.2699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4463696

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
235

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIABAAAAAAAAAAAAAAABgAAAAAAAwAAAAAAAAAAABAAAAHgQQAAAACCjBUASzwYLAAAiIACRCUACCAAAhChAIiJgIZIiIICLgkZGEIAholgJIyCcQAAAAAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-cyclobutyl-3-(4-methylsulfanylphenyl)urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-cyclobutyl-3-[4-(methylthio)phenyl]urea

> <PUBCHEM_IUPAC_NAME>
1-cyclobutyl-3-(4-methylsulfanylphenyl)urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-cyclobutyl-3-(4-methylsulfanylphenyl)urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-cyclobutyl-3-[4-(methylthio)phenyl]urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16N2OS/c1-16-11-7-5-10(6-8-11)14-12(15)13-9-3-2-4-9/h5-9H,2-4H2,1H3,(H2,13,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
UHQFXKATUQRBNV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
236.098334

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
236.33324

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSC1=CC=C(C=C1)NC(=O)NC2CCC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSC1=CC=C(C=C1)NC(=O)NC2CCC2

> <PUBCHEM_CACTVS_TPSA>
66.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.098334

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  12  8
11  13  8
12  14  8
13  15  8
14  15  8

$$$$