16192232
  -OEChem-04262415132D

 59 62  0     0  0  0  0  0  0999 V2000
    7.0000    3.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    4.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    0.5394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4487   -2.1630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9487   -1.2970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    2.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    2.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340    2.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    1.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340    1.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    3.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    3.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -0.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    3.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660   -0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4706   -1.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796   -0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    4.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    4.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7274   -2.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    4.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9353   -3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7764   -2.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1922   -4.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332   -2.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411   -3.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9766    1.9318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5781    2.6221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219    2.6221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234    1.9318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5781    0.4568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9766    1.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234    1.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219    0.4568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    3.6175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    4.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894   -0.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2880   -1.0432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    2.0025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    4.8084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4085    0.0526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6077    4.8821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9174    4.4835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    2.0025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    4.8084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7009   -2.7294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    3.4055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    3.6515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200    4.2715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    4.8915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5250   -3.7940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474   -1.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211   -4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436   -2.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7804   -4.3773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 50  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 14  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 16 43  1  0  0  0  0
 17 22  2  0  0  0  0
 17 44  1  0  0  0  0
 18 23  1  0  0  0  0
 19 45  1  0  0  0  0
 20 25  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  2  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 28  1  0  0  0  0
 26 55  1  0  0  0  0
 27 29  2  0  0  0  0
 27 56  1  0  0  0  0
 28 30  2  0  0  0  0
 28 57  1  0  0  0  0
 29 30  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16192232

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
535

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgAYAAAADgjhngY+iJNjBACqAzT3SACSBAAggAAYuSEoRJgIILKA0dGGpAhkiACIyAe8yOCPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 4-benzyl-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-(phenylmethyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4-piperidinecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 4-benzyl-1-[(5-phenyl-1<I>H</I>-pyrazol-4-yl)methyl]piperidine-4-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 4-benzyl-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 4-(phenylmethyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-benzyl-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]isonipecotic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H29N3O2/c1-2-30-24(29)25(17-20-9-5-3-6-10-20)13-15-28(16-14-25)19-22-18-26-27-23(22)21-11-7-4-8-12-21/h3-12,18H,2,13-17,19H2,1H3,(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
OJIVNLDNODBATD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
403.22597718

> <PUBCHEM_MOLECULAR_FORMULA>
C25H29N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
403.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1(CCN(CC1)CC2=C(NN=C2)C3=CC=CC=C3)CC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1(CCN(CC1)CC2=C(NN=C2)C3=CC=CC=C3)CC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
58.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
403.22597718

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
14  16  8
14  17  8
15  18  8
15  19  8
16  21  8
17  22  8
21  24  8
22  24  8
23  26  8
23  27  8
26  28  8
27  29  8
28  30  8
29  30  8
4  18  8
4  5  8
5  19  8

$$$$