49792836
  -OEChem-05092402332D

 52 55  0     1  0  0  0  0  0999 V2000
   14.3392    2.2501    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3007    2.6218    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1801    0.9456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1097    1.2206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734    1.8592    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3611    2.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    1.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3557    2.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7624    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9434    3.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788    2.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7569    1.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9380    3.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3447    2.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3900    1.7944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5320    3.2642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8157    0.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7967    0.8808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3980    1.1485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    3.9391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    3.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0091    0.9792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3024    3.7698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.4373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.0627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.1827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.9927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.1827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 24  2  0  0  0  0
  4  8  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  2  0  0  0  0
  6 15  1  0  0  0  0
  6 24  1  0  0  0  0
  6 42  1  0  0  0  0
  7 17  1  0  0  0  0
  7 24  1  0  0  0  0
  7 43  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 37  1  0  0  0  0
 13 19  2  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  2  0  0  0  0
 18 21  2  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 44  1  0  0  0  0
 23 28  1  0  0  0  0
 23 45  1  0  0  0  0
 25 29  1  0  0  0  0
 25 46  1  0  0  0  0
 26 30  2  0  0  0  0
 26 47  1  0  0  0  0
 27 28  2  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 31  2  0  0  0  0
 29 50  1  0  0  0  0
 30 31  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49792836

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
568

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABEAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAAB1AAAHgYQAAAADCrFXiSx0ZLIEAisAyRidACC8KlhDzkJiJQwZoiIYCLhk5GUIAholQJIyCcQgMAOhAAAAAACAAAIAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H21ClN4OS/c25-18-12-10-16(11-13-18)14-20(26)22-15-31-24(28-22)29-23(30)27-21-9-5-4-8-19(21)17-6-2-1-3-7-17/h1-13,15,20H,14,26H2,(H2,27,28,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
RKMFZHDUEWMPDC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
448.1124602

> <PUBCHEM_MOLECULAR_FORMULA>
C24H21ClN4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
449.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=CC=CC=C2NC(=O)NC3=NC(=CS3)C(CC4=CC=C(C=C4)Cl)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=CC=CC=C2NC(=O)NC3=NC(=CS3)C(CC4=CC=C(C=C4)Cl)N

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.1124602

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  14  8
11  12  8
11  13  8
12  18  8
13  19  8
16  17  8
16  22  8
17  23  8
18  21  8
19  21  8
2  14  8
2  15  8
20  25  8
20  26  8
22  27  8
23  28  8
25  29  8
26  30  8
27  28  8
29  31  8
30  31  8
8  4  3
5  10  8
5  15  8

$$$$