46882970
  -OEChem-05042417402D

 54 57  0     1  0  0  0  0  0999 V2000
   10.9650   -4.4657    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3669   -0.9657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6349   -0.9657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5009   -2.4657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743    2.3709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756    3.1799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664    3.3491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4324    3.8491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7688    0.5343    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9028    0.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6349    0.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2688    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9028   -0.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7688   -1.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2688    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7688    2.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5009   -1.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688    2.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2688    3.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688    2.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688    3.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3669   -2.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2329   -2.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3669   -3.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990   -2.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2329   -4.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990   -3.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908    0.6169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922   -0.0733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454   -0.0733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8469    0.6169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8514    1.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1612    2.0109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922   -0.8580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908   -1.5483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3703   -1.9406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1674   -1.9406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862    1.1883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3765    0.7898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    2.2664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5788    0.8634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9588    3.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3888    2.2664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9640   -2.7757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5788    3.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    1.9102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972    4.4657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2329   -1.8457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8300   -4.2757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6359   -2.6557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2329   -5.0857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 19  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  1  0  0  0  0
  4 24  1  0  0  0  0
  4 46  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 48  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7 49  1  0  0  0  0
  8 50  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  1  0  0  0  0
 17 42  1  0  0  0  0
 18 22  2  0  0  0  0
 18 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 52  1  0  0  0  0
 27 29  2  0  0  0  0
 27 53  1  0  0  0  0
 28 29  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46882970

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
588

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAEAAAAAAAAAAAAAAAAAQAAAAA8YIAAAAAAAAABQAAAHgIYAAAADgrBGCQxwIPiAACoAiZicACCAAAhBwIYqAA4ZoiIICLBk5GEIAholgLIyCcQgMAPgABAAAAAAAAAAIAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-chlorophenyl)-3-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethyl]-3-phenyl-piperidine-1-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-chlorophenyl)-3-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethyl]-3-phenyl-1-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-chlorophenyl)-3-[2-(2,3-dihydro-1<I>H</I>-tetrazol-5-yl)ethyl]-3-phenylpiperidine-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(4-chlorophenyl)-3-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethyl]-3-phenylpiperidine-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-chlorophenyl)-3-[2-(2,3-dihydro-1H-1,2,3,4-tetrazol-5-yl)ethyl]-3-phenyl-piperidine-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-chlorophenyl)-3-[2-(2,3-dihydro-1H-tetrazol-5-yl)ethyl]-3-phenyl-piperidine-1-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25ClN6O/c22-17-7-9-18(10-8-17)23-20(29)28-14-4-12-21(15-28,16-5-2-1-3-6-16)13-11-19-24-26-27-25-19/h1-3,5-10,26-27H,4,11-15H2,(H,23,29)(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
DAHUROVPPIYTLI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
412.1778371

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25ClN6O

> <PUBCHEM_MOLECULAR_WEIGHT>
412.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(CN(C1)C(=O)NC2=CC=C(C=C2)Cl)(CCC3=NNNN3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(CN(C1)C(=O)NC2=CC=C(C=C2)Cl)(CCC3=NNNN3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
80.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.1778371

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  8
15  18  8
17  21  8
18  22  8
21  23  8
22  23  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
9  12  3

$$$$