24818215
  -OEChem-04262412012D

 40 41  0     1  0  0  0  0  0999 V2000
    5.4641    0.5429    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    2.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    2.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    3.0817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763    3.8907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9571    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -2.4571    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -3.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -4.5397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.0648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.3745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -4.9321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -4.9321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -4.5397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.8495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.9941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    1.0798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.8529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    0.0059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3285    3.5833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285    4.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7597    3.8259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  2  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  3 33  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  1  0  0  0  0
  6 38  1  0  0  0  0
  7 19  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24818215

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
317

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzoABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABgAAAHgQYAAAADSjFwASDEAbrEAgqAAEQNAAQUAvAAJAFIIEIAACACAIAgAAEAAAQFgCAAAEQgAAOAAAAAAAAAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(5-amino-1H-1,2,4-triazol-3-yl)thio]-N-(2-methylcyclohexyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(5-amino-1<I>H</I>-1,2,4-triazol-3-yl)sulfanyl]-<I>N</I>-(2-methylcyclohexyl)propanamide

> <PUBCHEM_IUPAC_NAME>
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(5-azanyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(5-amino-1H-1,2,4-triazol-3-yl)thio]-N-(2-methylcyclohexyl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H21N5OS/c1-7-5-3-4-6-9(7)14-10(18)8(2)19-12-15-11(13)16-17-12/h7-9H,3-6H2,1-2H3,(H,14,18)(H3,13,15,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
JPDHCTUFFMUKMK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
283.14668148

> <PUBCHEM_MOLECULAR_FORMULA>
C12H21N5OS

> <PUBCHEM_MOLECULAR_WEIGHT>
283.40

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCCCC1NC(=O)C(C)SC2=NNC(=N2)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCCCC1NC(=O)C(C)SC2=NNC(=N2)N

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
283.14668148

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
16  17  3
9  3  3
4  18  8
4  19  8
5  18  8
5  6  8
6  19  8
8  14  3

$$$$