51750913
  -OEChem-05072405282D

 62 64  0     1  0  0  0  0  0999 V2000
    6.3301   -1.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4382   -1.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2469    3.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7533   -1.1008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3149   -0.2020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -0.0284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0343    0.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9172    0.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7436   -0.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061    2.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7674    2.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8023    3.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9418   -0.6972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3810    1.0066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5593    0.8912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5132   -0.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1495    0.5980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622   -1.6482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131    1.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.3640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.0086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.7816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.9347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    2.5276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    3.3746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    3.1476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    1.4156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    0.5687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.7956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -0.4914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.7184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -1.5653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2560    2.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -4.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -4.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3163    4.0330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6917    4.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4 23  1  0  0  0  0
  4 31  1  0  0  0  0
  9  5  1  6  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 38  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 41  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  6  0  0  0
  8 32  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 12 17  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 18 24  1  0  0  0  0
 18 27  1  0  0  0  0
 19 25  2  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 28  2  0  0  0  0
 24 26  2  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 53  1  0  0  0  0
 26 29  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 30  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 31  2  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51750913

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
674

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAAABwAAAHgAQAAAADKzhmAYyBIPABECIAqlSkACCCAAkIAAIiIGODMgOZjKEtTuXOSjk1hGYqYecm8KOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-N-[(1R)-2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxo-ethyl]-N-(2-furylmethyl)-5-oxo-pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-N-[(1R)-2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-N-(2-furanylmethyl)-5-oxo-2-pyrrolidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-<I>N</I>-[(1<I>R</I>)-2-(<I>tert</I>-butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-<I>N</I>-(furan-2-ylmethyl)-5-oxopyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(2S)-N-[(1R)-2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)-5-oxopyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-N-[(1R)-2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxidanylidene-ethyl]-N-(furan-2-ylmethyl)-5-oxidanylidene-pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-N-[(1R)-2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-keto-ethyl]-N-(2-furfuryl)-5-keto-pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H31N3O4/c1-15-8-9-18(16(2)13-15)21(22(29)26-24(3,4)5)27(14-17-7-6-12-31-17)23(30)19-10-11-20(28)25-19/h6-9,12-13,19,21H,10-11,14H2,1-5H3,(H,25,28)(H,26,29)/t19-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IULOOJMSKHRUKP-PZJWPPBQSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
425.23145648

> <PUBCHEM_MOLECULAR_FORMULA>
C24H31N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
425.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)C(C(=O)NC(C)(C)C)N(CC2=CC=CO2)C(=O)C3CCC(=O)N3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)[C@H](C(=O)NC(C)(C)C)N(CC2=CC=CO2)C(=O)[C@@H]3CCC(=O)N3)C

> <PUBCHEM_CACTVS_TPSA>
91.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.23145648

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  18  8
13  19  8
18  24  8
19  25  8
23  28  8
24  26  8
25  26  8
28  30  8
30  31  8
4  23  8
4  31  8
9  5  6
8  11  6

$$$$