59087978
  -OEChem-04262421112D

 46 47  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
    2.0000   -3.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0000    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
    6.3301   -1.5000    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
    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   -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
    2.8660   -4.5000    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
    3.7320   -2.3800    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
    3.7320   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  4 40  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 43  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 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  2  0  0  0  0
 12 35  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 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59087978

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
403

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AYBAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHQQQAAAADgDBGAwzAILAAACEAiBCAACCAAAgAAkIiIAIBIiIICKAkRGEIAhogAIIiAcQgMAPwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-tert-butylbenzyl)-3-(3,4-difluorobenzyl)thiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22F2N2S/c1-19(2,3)15-7-4-13(5-8-15)11-22-18(24)23-12-14-6-9-16(20)17(21)10-14/h4-10H,11-12H2,1-3H3,(H2,22,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
HPYSJCULBRDIPE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
348.14717621

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22F2N2S

> <PUBCHEM_MOLECULAR_WEIGHT>
348.5

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

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

> <PUBCHEM_CACTVS_TPSA>
56.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.14717621

> <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>
11  14  8
12  15  8
13  14  8
13  15  8
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8
7  11  8
7  12  8

$$$$