16190507
  -OEChem-04192418582D

 57 59  0     0  0  0  0  0  0999 V2000
    3.0513   -2.3560    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    3.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324   -4.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -0.5196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    1.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340    0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    2.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660   -0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -0.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -1.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -2.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    3.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5294   -3.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    4.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204   -1.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -3.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    3.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    4.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446   -4.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -4.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9766    0.8728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5781    1.5631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219    1.5631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234    0.8728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    2.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    2.9570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5781   -0.6022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9766    0.0881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234    0.0881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219   -0.6022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174    2.1344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    1.7359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7120   -2.1022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106   -1.4119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6077    3.8231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9174    3.4246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902   -3.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    2.6756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    4.0785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5915   -1.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    4.0785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    5.4815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    2.5925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200    3.2125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    3.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    5.4815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852   -3.6235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5334   -4.3049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149   -4.8567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  2  0  0  0  0
  4 27  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  2  0  0  0  0
 17 25  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 22  2  0  0  0  0
 18 45  1  0  0  0  0
 19 23  1  0  0  0  0
 19 46  1  0  0  0  0
 20 24  2  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 27  1  0  0  0  0
 23 26  2  0  0  0  0
 23 49  1  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16190507

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
524

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgQAAAAADgTl2AayCYMABAiMAqDSCACDAIAkCBBIiBkIBMgIIDKglRGGIQhkgACoiYe8yfCPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 1-[(5-acetyl-3-thienyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(5-acetyl-3-thiophenyl)methyl]-4-(2-phenylethyl)-4-piperidinecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 1-[(5-acetylthiophen-3-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 1-[(5-acetylthiophen-3-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 1-[(5-ethanoylthiophen-3-yl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(5-acetyl-3-thienyl)methyl]-4-phenethyl-isonipecotic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H29NO3S/c1-3-27-22(26)23(10-9-19-7-5-4-6-8-19)11-13-24(14-12-23)16-20-15-21(18(2)25)28-17-20/h4-8,15,17H,3,9-14,16H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ATKOVCAQZDGBOF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
399.18681496

> <PUBCHEM_MOLECULAR_FORMULA>
C23H29NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
399.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1(CCN(CC1)CC2=CSC(=C2)C(=O)C)CCC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1(CCN(CC1)CC2=CSC(=C2)C(=O)C)CCC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
74.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.18681496

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
1  21  8
1  22  8
15  19  8
15  20  8
16  18  8
16  21  8
18  22  8
19  23  8
20  24  8
23  26  8
24  26  8

$$$$