49778325
  -OEChem-04252411472D

 51 53  0     1  0  0  0  0  0999 V2000
   10.8964    1.1411    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    2.1128    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437    0.7115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3141    0.4366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073    1.3502    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4951    2.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4896    2.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    3.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0774    2.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6762    3.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6707    3.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.8448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.9187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -2.4378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -3.2847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -3.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.3257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -0.4788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -0.7057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.5717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5429    0.8486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.9283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6650    2.8871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    3.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9496   -0.0650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9307    0.3718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6940    2.7988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4240    4.4481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0351    4.2788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 20  2  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  4 41  1  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  5 44  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  2  0  0  0  0
  7 18  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  2  0  0  0  0
 16 40  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 21 23  2  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  2  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49778325

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
529

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgYQAAAADirFXiSz0ZLIEAisAyRidACC8KlhDzkJiJQwZoiIYCLhk5GUIAholQJIyCcQgMAPgAAAAAADAAAAAAAAAAYAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23ClN4OS/c1-21(2,3)14-9-5-7-11-16(14)24-19(27)26-20-25-17(12-28-20)18(23)13-8-4-6-10-15(13)22/h4-12,18H,23H2,1-3H3,(H2,24,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
SPYXZHMPXOLZJI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
414.1281102

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23ClN4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
415.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=CC=CC=C1NC(=O)NC2=NC(=CS2)C(C3=CC=CC=C3Cl)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=CC=CC=C1NC(=O)NC2=NC(=CS2)C(C3=CC=CC=C3Cl)N

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.1281102

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
13  15  8
14  16  8
15  17  8
16  17  8
19  24  8
19  25  8
2  22  8
2  23  8
21  23  8
24  26  8
25  27  8
26  28  8
27  28  8
6  21  8
6  22  8
18  7  3
9  13  8
9  14  8

$$$$