59088008
  -OEChem-04262420082D

 49 50  0     0  0  0  0  0  0999 V2000
    7.1962   -2.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5762    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  3 40  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  4 43  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  2  0  0  0  0
 11 35  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59088008

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
399

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AQBAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHQQQAAAADgDBGAwzAILAAACEAiBCAACCAAAgAAkIiIAIBIiIICKAkRGEIAhogAIIiAcQgMAPwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-tert-butylbenzyl)-3-(2-fluoro-4-methyl-benzyl)thiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25FN2S/c1-14-5-8-16(18(21)11-14)13-23-19(24)22-12-15-6-9-17(10-7-15)20(2,3)4/h5-11H,12-13H2,1-4H3,(H2,22,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
OWVATCQGMBEUBE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
344.17224814

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25FN2S

> <PUBCHEM_MOLECULAR_WEIGHT>
344.5

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

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

> <PUBCHEM_CACTVS_TPSA>
56.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.17224814

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
10  13  8
11  14  8
12  13  8
12  14  8
17  19  8
17  20  8
19  22  8
20  23  8
21  22  8
21  23  8
6  10  8
6  11  8

$$$$