9502
 OpenBabel05082101102D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.0000   -2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9502

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
228

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIUAAAACAqBECYzwILQAACIACRCUACCAAAhBwAIikAIZoiIICLBk5GEIAholgJIyCcQAAAAAABAAAIAAAQAAIAABAAACAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3,4-dichlorophenyl)-1-methoxy-1-methyl-urea

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea

>  <PUBCHEM_IUPAC_NAME>
3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3,4-dichlorophenyl)-1-methoxy-1-methyl-urea

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3,4-dichlorophenyl)-1-methoxy-1-methyl-urea

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)

>  <PUBCHEM_IUPAC_INCHIKEY>
XKJMBINCVNINCA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.2

>  <PUBCHEM_EXACT_MASS>
248.011933

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H10Cl2N2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
249.09

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC

>  <PUBCHEM_CACTVS_TPSA>
41.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.011933

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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  13  8
12  13  8
7  8  8
7  9  8
8  11  8
9  12  8

$$$$
