16238482
  -OEChem-04172422432D

 50 51  0     0  0  0  0  0  0999 V2000
    8.2700    6.0600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.6200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   12.6200    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    8.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   10.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   10.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   11.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   11.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   11.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    5.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    5.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    5.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    5.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    2.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    2.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    9.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    9.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700   11.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   11.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 50  1  0  0  0  0
  2 15  2  0  0  0  0
  3 27  1  0  0  0  0
  4 21  2  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  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 39  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  7 42  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 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  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
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16238482

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
468

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IQBEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHwQQAAAADCjBmAwxAIPAAACMAiFSEACCAAAkAAkIiIEIBMiIIDKA1RGEIQhokQKIiYcYiACOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1-benzyl-4-piperidyl)carbamothioyl]-4-fluoro-benzamide;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
4-fluoro-N-[[[1-(phenylmethyl)-4-piperidinyl]amino]-sulfanylidenemethyl]benzamide;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-fluorobenzamide;hydrochloride

> <PUBCHEM_IUPAC_NAME>
N-[(1-benzylpiperidin-4-yl)carbamothioyl]-4-fluorobenzamide;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-fluoranyl-N-[[1-(phenylmethyl)piperidin-4-yl]carbamothioyl]benzamide;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1-benzyl-4-piperidyl)thiocarbamoyl]-4-fluoro-benzamide;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22FN3OS.ClH/c21-17-8-6-16(7-9-17)19(25)23-20(26)22-18-10-12-24(13-11-18)14-15-4-2-1-3-5-15;/h1-9,18H,10-14H2,(H2,22,23,25,26);1H

> <PUBCHEM_IUPAC_INCHIKEY>
VXFPFOHFVOKWBN-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
407.1234394

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23ClFN3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
407.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1NC(=S)NC(=O)C2=CC=C(C=C2)F)CC3=CC=CC=C3.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1NC(=S)NC(=O)C2=CC=C(C=C2)F)CC3=CC=CC=C3.Cl

> <PUBCHEM_CACTVS_TPSA>
76.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.1234394

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  16  8
14  17  8
16  18  8
17  19  8
18  20  8
19  20  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$