23723882
  -OEChem-05042401392D

 57 59  0     0  0  0  0  0  0999 V2000
    3.5359   -1.4890    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    2.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    3.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -3.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -0.4890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660    0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340    0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340   -1.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2680   -1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340   -2.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4019   -1.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2680   -3.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4019   -2.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    4.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    0.9033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0781    1.5936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9219    1.5936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234    0.9033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0781   -0.5716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    0.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234    0.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9219   -0.5716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826    2.5890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923    2.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2120   -2.0716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6106   -1.3814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174    2.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077    1.7664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1077    3.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4174    3.4551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2680   -0.8690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6709   -3.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000    2.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6200    3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000    3.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2680   -4.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    1.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    4.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    4.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -4.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  2  0  0  0  0
  5 24  1  0  0  0  0
  5 57  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  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 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 22  1  0  0  0  0
 18 46  1  0  0  0  0
 19 23  2  0  0  0  0
 19 47  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 28  2  0  0  0  0
 26 53  1  0  0  0  0
 27 29  2  0  0  0  0
 27 54  1  0  0  0  0
 28 29  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23723882

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
503

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgIACAAADgbhmCYyDoMABgCIAiDSCACCCAAgJUAIiAEOD4gMJjKHsxuGeCjkwBGIuAf20AIPIAAAIAAACABAAABAAAAQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 1-[(3-chloro-4-hydroxy-phenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(3-chloro-4-hydroxyphenyl)methyl]-4-(2-phenoxyethyl)-4-piperidinecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 1-[(3-chloro-4-hydroxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 1-[(3-chloro-4-hydroxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 1-[(3-chloranyl-4-oxidanyl-phenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3-chloro-4-hydroxy-benzyl)-4-(2-phenoxyethyl)isonipecotic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H28ClNO4/c1-2-28-22(27)23(12-15-29-19-6-4-3-5-7-19)10-13-25(14-11-23)17-18-8-9-21(26)20(24)16-18/h3-9,16,26H,2,10-15,17H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
DCLHRRNJOZJGKD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
417.1706861

> <PUBCHEM_MOLECULAR_FORMULA>
C23H28ClNO4

> <PUBCHEM_MOLECULAR_WEIGHT>
417.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1(CCN(CC1)CC2=CC(=C(C=C2)O)Cl)CCOC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1(CCN(CC1)CC2=CC(=C(C=C2)O)Cl)CCOC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
59

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
417.1706861

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
16  18  8
16  19  8
18  22  8
19  23  8
20  25  8
20  26  8
22  24  8
23  24  8
25  27  8
26  28  8
27  29  8
28  29  8

$$$$