40441327
  -OEChem-05092412152D

 46 47  0     0  0  0  0  0  0999 V2000
    2.0000    0.7990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7010    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -5.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -3.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.7836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.0933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.0933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.7836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.6184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.6184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911   -3.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911   -3.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410   -4.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410   -4.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -4.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -5.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -5.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.3816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.6914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.7164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.4067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    5.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 37  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
40441327

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
281

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHAQQAAAADADBGAQzAIPAAACEAiBCAAACAAAgAAkIiIAIAIiIYCKAkRGUIAAokAKIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-phenylethyl)-4-propyl-piperazin-4-ium-1-carbothioamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-phenylethyl)-4-propyl-1-piperazin-4-iumcarbothioamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-phenylethyl)-4-propylpiperazin-4-ium-1-carbothioamide

> <PUBCHEM_IUPAC_NAME>
N-(2-phenylethyl)-4-propylpiperazin-4-ium-1-carbothioamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-phenylethyl)-4-propyl-piperazin-4-ium-1-carbothioamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-phenethyl-4-propyl-piperazin-4-ium-1-carbothioamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H25N3S/c1-2-10-18-11-13-19(14-12-18)16(20)17-9-8-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3,(H,17,20)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
PAUWBPKPTRENGF-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
292.18474402

> <PUBCHEM_MOLECULAR_FORMULA>
C16H26N3S+

> <PUBCHEM_MOLECULAR_WEIGHT>
292.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC[NH+]1CCN(CC1)C(=S)NCCC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC[NH+]1CCN(CC1)C(=S)NCCC2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
51.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.18474402

> <PUBCHEM_TOTAL_CHARGE>
1

> <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>
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8

$$$$