49790970
  -OEChem-05042402282D

 45 47  0     1  0  0  0  0  0999 V2000
    4.3854   -1.3833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    6.6555    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7515    5.6555    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515    5.6555    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989   -3.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194    1.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764   -0.4323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976   -2.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166   -3.9149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854    1.1555    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7515    1.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854    0.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854    3.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6175    3.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    4.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944   -0.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854    4.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6175    4.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854   -1.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    5.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044   -3.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0233   -4.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179   -4.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356   -5.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246   -5.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423   -6.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368   -6.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854    1.7755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    1.0729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3620    1.7632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485    2.8455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1544    2.8455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825    1.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194    2.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2841   -0.2407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485    4.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1544    4.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -2.1275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823   -4.4314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8190   -5.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0412   -5.9113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779   -7.0526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890   -7.2219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  2  0  0  0  0
  6 10  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  2  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  8 39  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  2  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 26 43  1  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49790970

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
508

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oYBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwQQAAAADCjFXhSx0ZLIEAisAyRidACC8KlhCjkJiJQwZIiIYCLgkZGUIAholQJIyCcQgMAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17F3N4OS/c20-19(21,22)13-8-6-12(7-9-13)10-15(23)16-11-28-18(25-16)26-17(27)24-14-4-2-1-3-5-14/h1-9,11,15H,10,23H2,(H2,24,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
ZETDECLQAQAOPV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
406.10751684

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17F3N4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
406.4

> <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

> <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

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.10751684

> <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>
1  17  8
1  20  8
12  14  8
12  15  8
13  17  8
14  18  8
15  19  8
16  18  8
16  19  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
10  6  3
7  13  8
7  20  8

$$$$