59684468
  -OEChem-05132409162D

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    5.4641   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    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
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    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -5.2500    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
    2.0000   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    6.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    6.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    4.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    4.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4400    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
    1.4631   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -6.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -6.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  2 44  1  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  2  0  0  0  0
 10 35  1  0  0  0  0
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 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
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 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
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 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  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
 19 46  1  0  0  0  0
 20 23  2  0  0  0  0
 20 47  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 48  1  0  0  0  0
 23 49  1  0  0  0  0
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 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59684468

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
372

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHAQQAAAADgDBGAQzAILAAACEAiBCAACCAAAgAAkIiIAIBIiIICKAkRGEIAhokAIIiAcQgMAPwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(4-tert-butylphenyl)methyl]-3-[2-(p-tolyl)ethyl]thiourea

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-tert-butylbenzyl)-3-[2-(p-tolyl)ethyl]thiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28N2S/c1-16-5-7-17(8-6-16)13-14-22-20(24)23-15-18-9-11-19(12-10-18)21(2,3)4/h5-12H,13-15H2,1-4H3,(H2,22,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
KMKLJUOJRQXBED-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
340.19732008

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28N2S

> <PUBCHEM_MOLECULAR_WEIGHT>
340.5

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

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

> <PUBCHEM_CACTVS_TPSA>
56.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.19732008

> <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  12  8
11  13  8
17  19  8
17  20  8
19  22  8
20  23  8
21  22  8
21  23  8
5  10  8
5  9  8
9  12  8

$$$$