3120
 OpenBabel05082101102D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.0000   -2.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3120

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
211

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIQAAAACAqBECQzwIPAAACIACRCUACCAAAhBwAIikAIZoiIICLBk5GEIAholgJIyCcQAAAAAABAAAIAAAQAAIAABAAACAAAAAAAAA==

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

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(3,4-dichlorophenyl)-1,1-dimethylurea

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3,4-dichlorophenyl)-1,1-dimethylurea

>  <PUBCHEM_IUPAC_NAME>
3-(3,4-dichlorophenyl)-1,1-dimethylurea

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)

>  <PUBCHEM_IUPAC_INCHIKEY>
XMTQQYYKAHVGBJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.7

>  <PUBCHEM_EXACT_MASS>
232.017018

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H10Cl2N2O

>  <PUBCHEM_MOLECULAR_WEIGHT>
233.09

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

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

>  <PUBCHEM_CACTVS_TPSA>
32.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.017018

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
12  14  8
13  14  8
6  8  8
6  9  8
8  12  8
9  13  8

$$$$
