46904979
  -OEChem-05082405002D

 26 26  0     0  0  0  0  0  0999 V2000
    2.0000    0.0950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -1.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -0.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5 14  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46904979

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
210

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAABEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAYQAAAACAqBECQzwIPAAACEACRCQACCAAAhBwkIiAAIZoiIICLB09HEIAhgkAJIyCcQAAAAAABAAAQAABAAAIAACAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-chloro-5-(dimethylamino)phenyl]thiourea

> <PUBCHEM_IUPAC_CAS_NAME>
[2-chloro-5-(dimethylamino)phenyl]thiourea

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-chloro-5-(dimethylamino)phenyl]thiourea

> <PUBCHEM_IUPAC_NAME>
[2-chloro-5-(dimethylamino)phenyl]thiourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-chloranyl-5-(dimethylamino)phenyl]thiourea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-chloro-5-(dimethylamino)phenyl]thiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12ClN3S/c1-13(2)6-3-4-7(10)8(5-6)12-9(11)14/h3-5H,1-2H3,(H3,11,12,14)

> <PUBCHEM_IUPAC_INCHIKEY>
YHSVFEGPDCWBHJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.7

> <PUBCHEM_EXACT_MASS>
229.0440463

> <PUBCHEM_MOLECULAR_FORMULA>
C9H12ClN3S

> <PUBCHEM_MOLECULAR_WEIGHT>
229.73

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=CC(=C(C=C1)Cl)NC(=S)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC(=C(C=C1)Cl)NC(=S)N

> <PUBCHEM_CACTVS_TPSA>
73.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
229.0440463

> <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>
10  11  8
6  7  8
6  9  8
7  8  8
8  10  8
9  11  8

$$$$