58663990
  -OEChem-05092421432D

 48 48  0     0  0  0  0  0  0999 V2000
    3.7320    2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 N   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
    6.3301    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
    6.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    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
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    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
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.2131    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
    1.6900   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  2 43  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  3 48  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  2  0  0  0  0
 16 42  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58663990

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
268

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAQQAAAADQDBGAQzAILAAACEAiBCAACCAAAgAAkIiIAIBIiIICKAkRGEIAhokAIIiAcQgMAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(4-isobutylphenyl)methyl]-3-isopentyl-thiourea

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3-methylbutyl)-3-[[4-(2-methylpropyl)phenyl]methyl]thiourea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3-methylbutyl)-3-[[4-(2-methylpropyl)phenyl]methyl]thiourea

> <PUBCHEM_IUPAC_NAME>
1-(3-methylbutyl)-3-[[4-(2-methylpropyl)phenyl]methyl]thiourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3-methylbutyl)-3-[[4-(2-methylpropyl)phenyl]methyl]thiourea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-isoamyl-3-(4-isobutylbenzyl)thiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H28N2S/c1-13(2)9-10-18-17(20)19-12-16-7-5-15(6-8-16)11-14(3)4/h5-8,13-14H,9-12H2,1-4H3,(H2,18,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
QYVUCXNQBBFOJV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
292.19732008

> <PUBCHEM_MOLECULAR_FORMULA>
C17H28N2S

> <PUBCHEM_MOLECULAR_WEIGHT>
292.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCNC(=S)NCC1=CC=C(C=C1)CC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCNC(=S)NCC1=CC=C(C=C1)CC(C)C

> <PUBCHEM_CACTVS_TPSA>
56.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.19732008

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
14  18  8
14  19  8
15  18  8
16  19  8
9  15  8
9  16  8

$$$$