49795407
  -OEChem-05042402032D

 45 47  0     1  0  0  0  0  0999 V2000
    2.0000   -5.5329    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9444   -1.3833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104    6.6555    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3104    5.6555    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3104    5.6555    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579   -3.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784    1.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354   -0.4323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566   -2.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756   -3.9149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444    1.1555    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3104    1.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444    0.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444    3.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765    3.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104    4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534   -0.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444    4.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765    4.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444   -1.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104    5.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634   -3.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -4.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -5.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -4.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -6.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -5.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -6.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444    1.7755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5225    1.0729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9210    1.7632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9075    2.8455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134    2.8455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414    1.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784    2.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8431   -0.2407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9075    4.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134    4.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400   -2.1275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590   -3.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413   -4.4314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -7.0526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002   -5.9113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -7.2219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  2  0  0  0  0
  7 11  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 14  1  0  0  0  0
  8 21  2  0  0  0  0
  9 21  1  0  0  0  0
  9 23  1  0  0  0  0
  9 40  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 41  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 42  1  0  0  0  0
 27 29  1  0  0  0  0
 27 43  1  0  0  0  0
 28 29  2  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49795407

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
548

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oYBEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwYQAAAADCrFXjSx0ZLIEAisAyRidACC8KlhDzkJiJQwZoiIYCLhk5HUIAholQJIyCcQgMAOQAAAAAAAABCAAAAAAAAAIAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16ClF3N4OS/c20-13-3-1-2-4-15(13)25-17(28)27-18-26-16(10-29-18)14(24)9-11-5-7-12(8-6-11)19(21,22)23/h1-8,10,14H,9,24H2,(H2,25,26,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
QNNNUFTUJNEHBA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
440.0685445

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16ClF3N4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
440.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)NC(=O)NC2=NC(=CS2)C(CC3=CC=C(C=C3)C(F)(F)F)N)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)NC(=O)NC2=NC(=CS2)C(CC3=CC=C(C=C3)C(F)(F)F)N)Cl

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.0685445

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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
13  16  8
14  18  8
15  19  8
16  20  8
17  19  8
17  20  8
2  18  8
2  21  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
11  7  3
8  14  8
8  21  8

$$$$