4803608
  -OEChem-05191313232D

 47 49  0     1  0  0  0  0  0999 V2000
    8.0240    2.5124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -3.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    1.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4034    3.7384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160    0.5808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147   -0.4373    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8366   -0.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456   -2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215    0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    1.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0185    2.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    3.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9252    4.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5944    5.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5079    4.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798    0.2233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718   -0.0286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166   -0.6452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7296   -1.7640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8163   -0.9389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.5571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.2474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5804    0.0792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660    2.1129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211    1.6444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5740    0.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2188    1.4489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.9497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.9497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9753    1.9985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6201    2.4670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3086    4.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4655    5.7461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0449    5.0430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  2  0  0  0  0
  4 22  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 33  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 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 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
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  2  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  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>
4803608

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
454

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAAABwAAAHgQQAAAADQTl2AawBIPABEiIAqlSkACCCAAkIBAIiIEODMgMJjqk9RuGOSjk1hGoqYedgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-benzyl-N-[2-(2-furylmethylsulfanyl)ethyl]-5-oxo-pyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(2-furanylmethylthio)ethyl]-5-oxo-1-(phenylmethyl)-3-pyrrolidinecarboxamide

> <PUBCHEM_IUPAC_NAME>
1-benzyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5-oxopyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5-oxidanylidene-1-(phenylmethyl)pyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-benzyl-N-[2-(2-furfurylthio)ethyl]-5-keto-pyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22N2O3S/c22-18-11-16(13-21(18)12-15-5-2-1-3-6-15)19(23)20-8-10-25-14-17-7-4-9-24-17/h1-7,9,16H,8,10-14H2,(H,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
BPLRLUHNSPWKKF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
358.135114

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
358.45458

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(CN(C1=O)CC2=CC=CC=C2)C(=O)NCCSCC3=CC=CO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(CN(C1=O)CC2=CC=CC=C2)C(=O)NCCSCC3=CC=CO3

> <PUBCHEM_CACTVS_TPSA>
87.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.135114

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  8
13  16  8
15  18  8
16  19  8
18  20  8
19  20  8
22  23  8
23  24  8
24  25  8
4  22  8
4  25  8
7  26  3

$$$$