4276005
  -OEChem-05241302122D

 55 58  0     1  0  0  0  0  0999 V2000
    9.2136    1.8840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5708    0.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.3148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.4514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    1.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    0.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -0.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138   -0.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.1086    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783   -0.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747    1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1921    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    2.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5028    3.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3385    0.2658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1089   -0.7571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665   -1.0048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2575    1.8850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6643    1.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7830    1.7992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6344   -0.8429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2276   -0.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0254    2.0468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    0.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -3.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500    0.0573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.2667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819   -1.6467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.0267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681    1.2631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2127    1.4705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    2.0028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565    3.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713    2.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0921    2.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6954    3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9135    3.2333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 25  1  0  0  0  0
  2 14  2  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 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 39  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 34  1  0  0  0  0
  9 37  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 23  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 24  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 27  2  0  0  0  0
 23 48  1  0  0  0  0
 24 47  1  0  0  0  0
 25 28  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4276005

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
520

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB/AAAHgAQAAAADSjhngY+yPPJlACoAzT3TACCgCAxAiAI2SE4ZJgIYPLA0ZGWIAhkkADIyAc0gMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 1-[(2-methyl-1H-indol-3-yl)-(2-pyridyl)methyl]piperidine-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(2-methyl-1H-indol-3-yl)-(2-pyridinyl)methyl]-4-piperidinecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME>
ethyl 1-[(2-methyl-1H-indol-3-yl)-pyridin-2-ylmethyl]piperidine-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 1-[(2-methyl-1H-indol-3-yl)-pyridin-2-yl-methyl]piperidine-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(2-methyl-1H-indol-3-yl)-(2-pyridyl)methyl]isonipecotic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27N3O2/c1-3-28-23(27)17-11-14-26(15-12-17)22(20-10-6-7-13-24-20)21-16(2)25-19-9-5-4-8-18(19)21/h4-10,13,17,22,25H,3,11-12,14-15H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
OUWJOVWLFBHTDR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
377.210327

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
377.47938

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1CCN(CC1)C(C2=CC=CC=N2)C3=C(NC4=CC=CC=C43)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1CCN(CC1)C(C2=CC=CC=N2)C3=C(NC4=CC=CC=C43)C

> <PUBCHEM_CACTVS_TPSA>
58.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
377.210327

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
11  13  3
12  15  8
12  16  8
13  18  8
15  17  8
15  20  8
17  21  8
18  23  8
20  22  8
21  24  8
22  24  8
23  27  8
26  27  8
4  16  8
4  17  8
5  13  8
5  26  8

$$$$