16195982
  -OEChem-05132417402D

 54 54  0     0  0  0  0  0  0999 V2000
    7.1556    7.0504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7528    1.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8877    8.0504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5217    4.0115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0217    8.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7537    8.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0217    9.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7537    9.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8877   10.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8877    7.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0217    6.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0217    5.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2127    4.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5217    4.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8307    4.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339    3.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616    5.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1095    3.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3406    2.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1596    0.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4111    8.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8096    7.9678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9658    7.9678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3643    8.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8096   10.1330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4111    9.4427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3643    9.4427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9658   10.1330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2862   10.5253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892   10.5253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0998    6.4678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4983    7.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4203    5.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5032    3.6485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4199    2.8558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4532    5.8612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    5.4632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700    4.6819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6079    2.8381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4739    2.7009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6110    3.5669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7713    1.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8546    2.6357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5932    0.3142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4118    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7260    0.8186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    5.3227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 53  1  0  0  0  0
  4 26  1  0  0  0  0
  4 54  1  0  0  0  0
  5 25  2  0  0  0  0
  6 26  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16195982

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
387

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAAABgAAAHgAACAAADAzhngYyiJMMFgCoA6TyTAKCgCAlAiAA2CH4ZNgLIPrAlbGFAYhggADZycccAAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[1-(2-methoxyethyl)-2,5-dimethyl-pyrrol-3-yl]-2-(1-piperidyl)ethanone;oxalic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-[1-(2-methoxyethyl)-2,5-dimethyl-3-pyrrolyl]-2-(1-piperidinyl)ethanone;oxalic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone;oxalic acid

> <PUBCHEM_IUPAC_NAME>
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone;oxalic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethanedioic acid;1-[1-(2-methoxyethyl)-2,5-dimethyl-pyrrol-3-yl]-2-piperidin-1-yl-ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[1-(2-methoxyethyl)-2,5-dimethyl-pyrrol-3-yl]-2-piperidino-ethanone;oxalic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H26N2O2.C2H2O4/c1-13-11-15(14(2)18(13)9-10-20-3)16(19)12-17-7-5-4-6-8-17;3-1(4)2(5)6/h11H,4-10,12H2,1-3H3;(H,3,4)(H,5,6)

> <PUBCHEM_IUPAC_INCHIKEY>
HBNORHXONHMUGR-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
368.19473662

> <PUBCHEM_MOLECULAR_FORMULA>
C18H28N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
368.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(N1CCOC)C)C(=O)CN2CCCCC2.C(=O)(C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(N1CCOC)C)C(=O)CN2CCCCC2.C(=O)(C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.19473662

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  17  8
16  19  8
18  19  8
8  17  8
8  18  8

$$$$