53527296
  -OEChem-04202400252D

 46 48  0     1  0  0  0  0  0999 V2000
    3.0084    0.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5457    3.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1674    1.9427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    0.2954    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6808    0.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -1.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242    2.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    3.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9630    4.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630    5.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4412    4.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1238    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472    0.7555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4892    1.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5956   -0.8235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6823    0.0017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016   -1.6428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0132   -1.4703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7570    2.1343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    2.8441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957    2.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.0091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.6622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.7361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -5.1991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.8191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -5.1991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    4.2683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108    5.7655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9019    5.4061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 20  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53527296

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
468

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAAABwAAAHgAQAAAADCzhmAYyBIPABECIAqlSkACCCAAkIAAIiIGODMgOZjKEtTuXOSjk1hGYqYeYmcKOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2,4-dimethylbenzoyl)-N-(2-furylmethyl)pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(2,4-dimethylphenyl)-oxomethyl]-N-(2-furanylmethyl)-2-pyrrolidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,4-dimethylbenzoyl)-<I>N</I>-(furan-2-ylmethyl)pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-(2,4-dimethylbenzoyl)-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2,4-dimethylphenyl)carbonyl-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2,4-dimethylbenzoyl)-N-(2-furfuryl)pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22N2O3/c1-13-7-8-16(14(2)11-13)19(23)21-9-3-6-17(21)18(22)20-12-15-5-4-10-24-15/h4-5,7-8,10-11,17H,3,6,9,12H2,1-2H3,(H,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
DKVINWGDTIQRKN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
326.16304257

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
326.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)C(=O)N2CCCC2C(=O)NCC3=CC=CO3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)C(=O)N2CCCC2C(=O)NCC3=CC=CO3)C

> <PUBCHEM_CACTVS_TPSA>
62.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.16304257

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
12  13  8
12  15  8
13  16  8
15  18  8
16  17  8
17  18  8
20  22  8
22  23  8
23  24  8
3  20  8
3  24  8
6  10  3

$$$$