19654179
  -OEChem-04192411472D

 41 42  0     0  0  0  0  0  0999 V2000
    4.5981   -2.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 N   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
    2.8660    1.0000    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
    2.8660   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    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    3.0000    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
    5.4641    2.5000    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
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5000    0.0000 C   0  0  0  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
    6.3301    4.0000    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
    2.0000   -4.5000    0.0000 C   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
    2.6540    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.1077    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
    5.4641    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.3100    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
    1.4631   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  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 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 17  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19654179

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
289

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHAQQAAAADQDBGAQxAIPAAACEAiBCAACCAAAgAAkIiIAIAIiIICKAkRCEIAAokAKIiAcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-allyl-4-benzyl-piperidine-1-carbothioamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-(phenylmethyl)-N-prop-2-enyl-1-piperidinecarbothioamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-benzyl-<I>N</I>-prop-2-enylpiperidine-1-carbothioamide

> <PUBCHEM_IUPAC_NAME>
4-benzyl-N-prop-2-enylpiperidine-1-carbothioamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(phenylmethyl)-N-prop-2-enyl-piperidine-1-carbothioamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-allyl-4-benzyl-piperidine-1-carbothioamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22N2S/c1-2-10-17-16(19)18-11-8-15(9-12-18)13-14-6-4-3-5-7-14/h2-7,15H,1,8-13H2,(H,17,19)

> <PUBCHEM_IUPAC_INCHIKEY>
JOWWLIXWCOGMJD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
274.15036988

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22N2S

> <PUBCHEM_MOLECULAR_WEIGHT>
274.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCNC(=S)N1CCC(CC1)CC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCNC(=S)N1CCC(CC1)CC2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
47.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.15036988

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  12  8
10  13  8
12  14  8
13  15  8
14  17  8
15  17  8

$$$$