59906684
  -OEChem-05132408342D

 43 44  0     0  0  0  0  0  0999 V2000
    6.3301   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 20  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 31  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  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
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  2  0  0  0  0
 12 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59906684

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
329

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AQBAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHQQQAAAADADBGAwzAILAAACEAiBCAAACAAAgAAkIiIAIAIiIICKAkRGEIAAokAIIiAcQgMAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-(3-fluorophenyl)ethyl]-3-[2-(p-tolyl)ethyl]thiourea

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-(3-fluorophenyl)ethyl]-3-[2-(4-methylphenyl)ethyl]thiourea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-(3-fluorophenyl)ethyl]-3-[2-(4-methylphenyl)ethyl]thiourea

> <PUBCHEM_IUPAC_NAME>
1-[2-(3-fluorophenyl)ethyl]-3-[2-(4-methylphenyl)ethyl]thiourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-(3-fluorophenyl)ethyl]-3-[2-(4-methylphenyl)ethyl]thiourea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-(3-fluorophenyl)ethyl]-3-[2-(p-tolyl)ethyl]thiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21FN2S/c1-14-5-7-15(8-6-14)9-11-20-18(22)21-12-10-16-3-2-4-17(19)13-16/h2-8,13H,9-12H2,1H3,(H2,20,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
UCGWAGKZNWPGSL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
316.14094801

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21FN2S

> <PUBCHEM_MOLECULAR_WEIGHT>
316.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)CCNC(=S)NCCC2=CC(=CC=C2)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)CCNC(=S)NCCC2=CC(=CC=C2)F

> <PUBCHEM_CACTVS_TPSA>
56.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.14094801

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  17  8
10  18  8
11  15  8
12  16  8
14  15  8
14  16  8
17  20  8
18  21  8
20  22  8
21  22  8
7  11  8
7  12  8

$$$$