49786598
  -OEChem-05052407312D

 49 51  0     1  0  0  0  0  0999 V2000
    4.3854   -0.5220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    7.5168    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7515    6.5168    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515    6.5168    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436   -6.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989   -2.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194    2.5168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764    0.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976   -1.3310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166   -3.0536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854    2.0168    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7515    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    3.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854    1.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854    4.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6175    4.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    5.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944    0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854    5.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6175    5.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854   -0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    6.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044   -2.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0233   -3.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179   -4.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356   -4.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368   -5.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246   -4.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423   -5.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6558   -7.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854    2.6368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    1.9342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3620    2.6245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485    3.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1544    3.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825    2.2068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194    3.1368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2841    0.6206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485    5.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1544    5.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -1.2662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823   -3.5701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8190   -4.7114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0412   -5.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779   -6.1913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542   -7.1524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913   -8.0184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574   -7.8812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 27  1  0  0  0  0
  5 30  1  0  0  0  0
  6 23  2  0  0  0  0
  7 11  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  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 41  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 42  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  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 34  1  0  0  0  0
 16 20  2  0  0  0  0
 16 35  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 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 43  1  0  0  0  0
 26 29  2  0  0  0  0
 26 44  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49786598

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
553

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwQQAAAADCzF3haz15LIFAisAyRidACC+KlhKjkJiJQ2bIiMZiLksZuUMChs1RNI6CewwMAOQEAAAAAAAACAgAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19F3N4O2S/c1-29-15-8-6-14(7-9-15)25-18(28)27-19-26-17(11-30-19)16(24)10-12-2-4-13(5-3-12)20(21,22)23/h2-9,11,16H,10,24H2,1H3,(H2,25,26,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
MLIYVMWGGOYHEY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
436.11808152

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19F3N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
436.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)NC(=O)NC2=NC(=CS2)C(CC3=CC=C(C=C3)C(F)(F)F)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)NC(=O)NC2=NC(=CS2)C(CC3=CC=C(C=C3)C(F)(F)F)N

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.11808152

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  18  8
1  21  8
13  15  8
13  16  8
14  18  8
15  19  8
16  20  8
17  19  8
17  20  8
24  25  8
24  26  8
25  28  8
26  29  8
27  28  8
27  29  8
11  7  3
8  14  8
8  21  8

$$$$