20179920
  -OEChem-05122400282D

 52 53  0     1  0  0  0  0  0999 V2000
    2.8660    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 42  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 43  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 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  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 10  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 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 20  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  2  0  0  0  0
 19 49  1  0  0  0  0
 20 22  2  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20179920

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
347

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAHAQQAAAADyjBGAQzAILAAACEAiBCAACCAAAgAAkIiIAIBIiIICKAkRGEIAhokAIIiAcQgMAPgAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-tert-butylcyclohexyl)-3-(1-phenylethyl)thiourea

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-tert-butylcyclohexyl)-3-(1-phenylethyl)thiourea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-<I>tert</I>-butylcyclohexyl)-3-(1-phenylethyl)thiourea

> <PUBCHEM_IUPAC_NAME>
1-(4-tert-butylcyclohexyl)-3-(1-phenylethyl)thiourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-tert-butylcyclohexyl)-3-(1-phenylethyl)thiourea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-tert-butylcyclohexyl)-3-(1-phenylethyl)thiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H30N2S/c1-14(15-8-6-5-7-9-15)20-18(22)21-17-12-10-16(11-13-17)19(2,3)4/h5-9,14,16-17H,10-13H2,1-4H3,(H2,20,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
IKWHHUWNUJJULQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
318.21297014

> <PUBCHEM_MOLECULAR_FORMULA>
C19H30N2S

> <PUBCHEM_MOLECULAR_WEIGHT>
318.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=CC=C1)NC(=S)NC2CCC(CC2)C(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=CC=C1)NC(=S)NC2CCC(CC2)C(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
56.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.21297014

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
15  17  3
16  18  8
16  19  8
18  20  8
19  21  8
20  22  8
21  22  8

$$$$