9887803
 Wcorina  10100417273D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 34 35  0     0  0  0  0  0  0999 V2000
    0.3582    3.9367    0.9388 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.4096   -0.9221    6.5414 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.8220   -0.6963    9.6261 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1724    0.9266    0.0991 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8380   -0.5874    1.6731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2783   -0.4725    0.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    1.7897    0.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128    1.3951    5.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4731    0.3836    3.6970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6849   -0.1737    5.6128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499    1.1104   -1.3266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579    1.5598    1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5654    1.2264    3.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528    0.7228    2.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690    2.8914    1.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749    2.5637    3.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762    3.3918    2.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7345    0.5650    5.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8737   -0.0728    6.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1035   -0.3949    7.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8302    0.3439    7.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2860   -0.2944    8.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0186    0.4422    9.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2450    0.1268    9.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1038    2.9567    4.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036    4.4318    3.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129   -0.3300    3.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2382   -0.7753    5.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341    1.5091   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2472    0.8193   -2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717    0.5906    7.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432   -1.1678    2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068    0.7663    9.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3895    0.2053   10.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 32  1  0  0  0  0
  8 18  2  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 27  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 31  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9887803

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
559

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABGAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgYQSAAACA6B0CAxx4LAAgKIACRCUHDCABAhJwAIilIFboiKJiLTk5PEcAxs1BNY2CeQQAAAAABAASIAMJQAAIACRABhKAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-chloro-2-hydroxy-3-sulfamoyl-phenyl)-3-(2,3-dichlorophenyl)urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-chloro-2-hydroxy-3-sulfamoylphenyl)-3-(2,3-dichlorophenyl)urea

> <PUBCHEM_IUPAC_NAME>
1-(4-chloro-2-hydroxy-3-sulfamoylphenyl)-3-(2,3-dichlorophenyl)urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2,3-bis(chloranyl)phenyl]-3-(4-chloranyl-2-oxidanyl-3-sulfamoyl-phenyl)urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-chloro-2-hydroxy-3-sulfamoyl-phenyl)-3-(2,3-dichlorophenyl)urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H10Cl3N3O4S/c14-6-2-1-3-8(10(6)16)18-13(21)19-9-5-4-7(15)12(11(9)20)24(17,22)23/h1-5,20H,(H2,17,22,23)(H2,18,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
WTLRWOHEKQGKDS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
408.94576

> <PUBCHEM_MOLECULAR_FORMULA>
C13H10Cl3N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
410.6602

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C(=C1)Cl)Cl)NC(=O)NC2=C(C(=C(C=C2)Cl)S(=O)(=O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C(=C1)Cl)Cl)NC(=O)NC2=C(C(=C(C=C2)Cl)S(=O)(=O)N)O

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.94576

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
12  15  8
13  14  8
13  16  8
15  17  8
16  17  8
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8

$$$$