20179591
  -OEChem-05092407252D

 49 50  0     1  0  0  0  0  0999 V2000
    2.8660    1.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    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
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    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
    2.0000   -2.7500    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
    2.0000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7500    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
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   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
    5.4641    4.2500    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
    6.3301    4.7500    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
    2.8660    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 24  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 31  1  0  0  0  0
  4 17  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 25  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  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 46  1  0  0  0  0
 21 23  2  0  0  0  0
 21 47  1  0  0  0  0
 22 24  2  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20179591

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
372

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AQBAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHQQQAAAADSjBGAwzAILAAACEAiBCAACCAAAgAAkIiIAIBIiIICKAkRGEIAhokAIIiAcQgMAOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(4-fluorophenyl)methyl]-3-[1-(4-isopropylphenyl)propyl]thiourea

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(4-fluorophenyl)methyl]-3-[1-(4-propan-2-ylphenyl)propyl]thiourea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(4-fluorophenyl)methyl]-3-[1-(4-propan-2-ylphenyl)propyl]thiourea

> <PUBCHEM_IUPAC_NAME>
1-[(4-fluorophenyl)methyl]-3-[1-(4-propan-2-ylphenyl)propyl]thiourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(4-fluorophenyl)methyl]-3-[1-(4-propan-2-ylphenyl)propyl]thiourea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-fluorobenzyl)-3-(1-p-cumenylpropyl)thiourea

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

> <PUBCHEM_IUPAC_INCHIKEY>
IDTQCNLPWMYNNQ-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>
CCC(C1=CC=C(C=C1)C(C)C)NC(=S)NCC2=CC=C(C=C2)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C1=CC=C(C=C1)C(C)C)NC(=S)NCC2=CC=C(C=C2)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>
1

> <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  12  8
11  13  8
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8
5  7  3
6  10  8
6  11  8
9  12  8
9  13  8

$$$$