46948421
  -OEChem-05072406352D

 39 41  0     1  0  0  0  0  0999 V2000
    2.0000   -1.8783    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.6534    1.3467    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.0419    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6698    1.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    0.6162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    1.7376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    2.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8783    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -0.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    0.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    2.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    1.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0710    2.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8900    3.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0656    2.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8845    3.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4723    3.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.6883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6405   -1.3915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.6883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7231    2.2392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1243    3.2573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8189    1.4848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5256    4.2754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1367    4.4447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0889    3.1341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 20  2  0  0  0  0
  5  9  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  2  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  7 34  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46948421

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
458

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7oABGAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgYQAAAADCrFXiSx0ZLIEAisAyRidACC8KlhDzkJiJQwZoiIYCLhk5GUIAholQJIyCcQgIAOAAAAAAIBAAAAAAAABAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-[amino-(2-chlorophenyl)methyl]thiazol-2-yl]-3-(3-chlorophenyl)urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-[amino-(2-chlorophenyl)methyl]-2-thiazolyl]-3-(3-chlorophenyl)urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-[amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-chlorophenyl)urea

> <PUBCHEM_IUPAC_NAME>
1-[4-[amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-chlorophenyl)urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-[azanyl-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-chlorophenyl)urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-[amino-(2-chlorophenyl)methyl]thiazol-2-yl]-3-(3-chlorophenyl)urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14Cl2N4OS/c18-10-4-3-5-11(8-10)21-16(24)23-17-22-14(9-25-17)15(20)12-6-1-2-7-13(12)19/h1-9,15H,20H2,(H2,21,22,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
PNCJXFPIRXQUHP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
392.0265376

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14Cl2N4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
393.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C(C2=CSC(=N2)NC(=O)NC3=CC(=CC=C3)Cl)N)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C(C2=CSC(=N2)NC(=O)NC3=CC(=CC=C3)Cl)N)Cl

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.0265376

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  12  8
10  13  8
11  14  8
12  16  8
13  17  8
16  18  8
17  18  8
19  21  8
19  22  8
21  23  8
22  24  8
23  25  8
24  25  8
3  14  8
3  15  8
9  5  3
6  11  8
6  15  8

$$$$