59088087
  -OEChem-05102422052D

 46 47  0     0  0  0  0  0  0999 V2000
    3.7320    0.5670    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4282    2.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    3.5300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    4.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9651    4.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1182    4.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8913    4.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8913    2.3910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    2.1640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9651    3.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  0  0  0  0
  5 41  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 44  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  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 15  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59088087

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
433

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AYBAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHQQQAAAADgDBGAwzAILAAACEAiBCAACCAAAgAAkIiIAIBIiIICKAkRGEIAhogAIIiAcQgMAPwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(4-tert-butylphenyl)methyl]-3-[(2,3,6-trifluorophenyl)methyl]thiourea

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(4-tert-butylphenyl)methyl]-3-[(2,3,6-trifluorophenyl)methyl]thiourea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(4-<I>tert</I>-butylphenyl)methyl]-3-[(2,3,6-trifluorophenyl)methyl]thiourea

> <PUBCHEM_IUPAC_NAME>
1-[(4-tert-butylphenyl)methyl]-3-[(2,3,6-trifluorophenyl)methyl]thiourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(4-tert-butylphenyl)methyl]-3-[[2,3,6-tris(fluoranyl)phenyl]methyl]thiourea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-tert-butylbenzyl)-3-(2,3,6-trifluorobenzyl)thiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21F3N2S/c1-19(2,3)13-6-4-12(5-7-13)10-23-18(25)24-11-14-15(20)8-9-16(21)17(14)22/h4-9H,10-11H2,1-3H3,(H2,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
NZCFENRTZVOPBO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
366.13775434

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21F3N2S

> <PUBCHEM_MOLECULAR_WEIGHT>
366.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=CC=C(C=C1)CNC(=S)NCC2=C(C=CC(=C2F)F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=CC=C(C=C1)CNC(=S)NCC2=C(C=CC(=C2F)F)F

> <PUBCHEM_CACTVS_TPSA>
56.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.13775434

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
12  15  8
13  16  8
14  15  8
14  16  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
8  12  8
8  13  8

$$$$