46942793
  -OEChem-05102422142D

 45 47  0     1  0  0  0  0  0999 V2000
   10.0303    1.1411    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    2.1128    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4480    0.4366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    0.7115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    1.3502    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6291    2.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6236    2.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2224    3.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114    2.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8101    3.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8047    3.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6579    1.2853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6057    3.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7990    2.8871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0836   -0.0650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0646    0.3718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.5717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.3448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.4187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -2.4187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -1.3448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8280    2.7988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5580    4.4481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.9283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1691    4.2788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 25  2  0  0  0  0
  4  8  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  5 32  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  2  0  0  0  0
  7 17  1  0  0  0  0
  7 25  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  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 21  1  0  0  0  0
 13 19  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  2  0  0  0  0
 15 24  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 26  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  2  0  0  0  0
 24 43  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46942793

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
473

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgYQAAAADCrFXiSz0ZLIEAisAyRidACC8KlhDzkJiJQwZoiIYCLhk5GUIAhohQJIyCcQgMAOAAACAAADAAAAAAQAAAYAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-[amino-(2-chlorophenyl)methyl]thiazol-2-yl]-3-(2,6-dimethylphenyl)urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-[amino-(2-chlorophenyl)methyl]-2-thiazolyl]-3-(2,6-dimethylphenyl)urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-[amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2,6-dimethylphenyl)urea

> <PUBCHEM_IUPAC_NAME>
1-[4-[amino-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2,6-dimethylphenyl)urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-[azanyl-(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2,6-dimethylphenyl)urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-[amino-(2-chlorophenyl)methyl]thiazol-2-yl]-3-(2,6-dimethylphenyl)urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19ClN4OS/c1-11-6-5-7-12(2)17(11)23-18(25)24-19-22-15(10-26-19)16(21)13-8-3-4-9-14(13)20/h3-10,16H,21H2,1-2H3,(H2,22,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
SCQZWOKLVSIHPP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
386.0968101

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19ClN4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
386.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=CC=C1)C)NC(=O)NC2=NC(=CS2)C(C3=CC=CC=C3Cl)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=CC=C1)C)NC(=O)NC2=NC(=CS2)C(C3=CC=CC=C3Cl)N

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.0968101

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  16  8
11  12  8
11  13  8
12  18  8
13  19  8
14  23  8
15  24  8
18  20  8
19  20  8
2  16  8
2  17  8
23  26  8
24  26  8
8  4  3
6  10  8
6  17  8
9  14  8
9  15  8

$$$$