44142939
  -OEChem-05082416312D

 45 46  0     1  0  0  0  0  0999 V2000
    5.4921    1.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.0194    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2320   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    0.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1831   -0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256   -0.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969   -0.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130    1.4686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566    0.6795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9915   -0.9181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7728   -0.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3747    0.2612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    3.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -1.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    3.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    5.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -2.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -2.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -4.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -4.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -5.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44142939

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
388

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAQAAAADYjBmAQyAIPAAACIAiFSEACCAAAkAAAIiAGIBMgIYDKA1TGUIQhglgCIiYcciACOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1-isopentyl-3-methyl-2-oxo-pyrrolidin-3-yl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-methyl-1-(3-methylbutyl)-2-oxo-3-pyrrolidinyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-methyl-1-(3-methylbutyl)-2-oxopyrrolidin-3-yl]benzamide

> <PUBCHEM_IUPAC_NAME>
N-[3-methyl-1-(3-methylbutyl)-2-oxopyrrolidin-3-yl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-methyl-1-(3-methylbutyl)-2-oxidanylidene-pyrrolidin-3-yl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(1-isoamyl-2-keto-3-methyl-pyrrolidin-3-yl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H24N2O2/c1-13(2)9-11-19-12-10-17(3,16(19)21)18-15(20)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,18,20)

> <PUBCHEM_IUPAC_INCHIKEY>
ZYWHGEOFWOEUCA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
288.183778013

> <PUBCHEM_MOLECULAR_FORMULA>
C17H24N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
288.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCN1CCC(C1=O)(C)NC(=O)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCN1CCC(C1=O)(C)NC(=O)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.183778013

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
5  10  3

$$$$