59088045
  -OEChem-04262420182D

 49 50  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
    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
    3.7320   -2.4330    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
    2.8660   -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   -2.9330    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
    4.5981   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -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
    3.7320   -5.0530    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
    1.6900   -3.8961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  4 41  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  2  0  0  0  0
 12 36  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59088045

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
430

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AYBAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHQQQAAAADgDBGAwzAILAAACEAiBCAACCAAAgAAkIiIAIBIiIICKAkRGEIAhogAIIiAcQgMAPwAACAAAAAACAAAQAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-tert-butylbenzyl)-3-(2,6-difluoro-3-methyl-benzyl)thiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24F2N2S/c1-13-5-10-17(21)16(18(13)22)12-24-19(25)23-11-14-6-8-15(9-7-14)20(2,3)4/h5-10H,11-12H2,1-4H3,(H2,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
JXTQXBOOKWOIBF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
362.16282627

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24F2N2S

> <PUBCHEM_MOLECULAR_WEIGHT>
362.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=C(C=C1)F)CNC(=S)NCC2=CC=C(C=C2)C(C)(C)C)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=C(C=C1)F)CNC(=S)NCC2=CC=C(C=C2)C(C)(C)C)F

> <PUBCHEM_CACTVS_TPSA>
56.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.16282627

> <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>
11  14  8
12  15  8
13  14  8
13  15  8
18  20  8
18  22  8
20  21  8
21  23  8
22  24  8
23  24  8
7  11  8
7  12  8

$$$$