7547
  -OEChem-05032416312D

 28 29  0     0  0  0  0  0  0999 V2000
    2.0000   -2.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 10 15  2  0  0  0  0
 10 23  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7547

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
308

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAGAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgIQAAAACAqBECAxwILAAACIACRCUACCAAAhBwAIikAAZoiIICLBk5GEIAholAJIyCcQAAAAAABAAAIAAAQAAIAABAAACAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)urea

> <PUBCHEM_IUPAC_NAME>
1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)urea

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
ICUTUKXCWQYESQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.3

> <PUBCHEM_EXACT_MASS>
313.978046

> <PUBCHEM_MOLECULAR_FORMULA>
C13H9Cl3N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
315.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
41.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
313.978046

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
10  15  8
12  17  8
13  18  8
14  16  8
15  16  8
17  19  8
18  19  8
7  10  8
7  9  8
8  12  8
8  13  8
9  14  8

$$$$