2999033
  -OEChem-05092413242D

 48 50  0     1  0  0  0  0  0999 V2000
    6.3301   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    3.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150    0.7854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150    4.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639    1.6071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639    3.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4 20  1  0  0  0  0
  4 48  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2999033

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
484

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAADBUAAAHgAACAAADQThmAYyDsMABgCIAiHSGAICAAAkIAAIiAFOCMgKJzaCtR6HcUAl5hGYuYeYyPCO4AADAAAYAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(3,5-dimethyl-1-piperidyl)-2-oxo-ethyl] 3-hydroxynaphthalene-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-2-naphthalenecarboxylic acid [2-(3,5-dimethyl-1-piperidinyl)-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-(3,5-dimethylpiperidin-1-yl)-2-oxidanylidene-ethyl] 3-oxidanylnaphthalene-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxynaphthalene-2-carboxylic acid [2-(3,5-dimethylpiperidino)-2-keto-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23NO4/c1-13-7-14(2)11-21(10-13)19(23)12-25-20(24)17-8-15-5-3-4-6-16(15)9-18(17)22/h3-6,8-9,13-14,22H,7,10-12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
MRZZJIANPBNXMB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
341.16270821

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
341.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(CN(C1)C(=O)COC(=O)C2=CC3=CC=CC=C3C=C2O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC(CN(C1)C(=O)COC(=O)C2=CC3=CC=CC=C3C=C2O)C

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
341.16270821

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  18  8
16  20  8
17  18  8
17  19  8
17  22  8
19  21  8
19  23  8
20  21  8
22  24  8
23  25  8
24  25  8
6  11  3
7  12  3

$$$$