25163156
  -OEChem-05132420502D

 58 61  0     1  0  0  0  0  0999 V2000
    2.3660   -0.3436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6349    4.7268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526    1.4835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3496   -0.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.3825    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.3825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439    3.1390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    0.4654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -1.2947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.8825    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1349    2.1880    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1349    2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258    3.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6349    3.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949    3.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028    4.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3551   -0.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8597    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5539    4.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676    6.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7618    5.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -1.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0187    6.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7563   -1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5225    2.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0700    1.5714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7413    2.0590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158    3.6759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2594    2.8868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4812    2.8341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0146    3.4264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499    0.5109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9051    0.9794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7535   -0.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3983   -1.1712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2700    4.9037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0146    4.3203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6069    6.4883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3515    5.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -1.4863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1476    6.9889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1899   -1.8229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0085   -2.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3227   -1.3186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 26  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4 20  1  0  0  0  0
  4 29  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 19  2  0  0  0  0
  9 25  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  2  0  0  0  0
 22 47  1  0  0  0  0
 23 27  2  0  0  0  0
 23 48  1  0  0  0  0
 24 27  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 32  1  0  0  0  0
 30 55  1  0  0  0  0
 31 33  2  0  0  0  0
 31 56  1  0  0  0  0
 32 34  2  0  0  0  0
 32 57  1  0  0  0  0
 33 34  1  0  0  0  0
 33 58  1  0  0  0  0
M  CHG  2   5  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
25163156

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
721

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAAB0AAAHgQEAAAADQjl3gaz0ZMYVAitAyVydwCC8KlhCjgpiDU4ZJqKILqg2ZGFIAhohwKYyCcVgIAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-benzyl-N-(2-methoxyethyl)-N-[4-(4-nitrophenyl)thiazol-2-yl]-5-oxo-pyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-methoxyethyl)-N-[4-(4-nitrophenyl)-2-thiazolyl]-5-oxo-1-(phenylmethyl)-3-pyrrolidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-benzyl-<I>N</I>-(2-methoxyethyl)-<I>N</I>-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-benzyl-N-(2-methoxyethyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-methoxyethyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-5-oxidanylidene-1-(phenylmethyl)pyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-benzyl-5-keto-N-(2-methoxyethyl)-N-[4-(4-nitrophenyl)thiazol-2-yl]pyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H24N4O5S/c1-33-12-11-27(24-25-21(16-34-24)18-7-9-20(10-8-18)28(31)32)23(30)19-13-22(29)26(15-19)14-17-5-3-2-4-6-17/h2-10,16,19H,11-15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
KHOYTVSHNYAHFK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
480.14674105

> <PUBCHEM_MOLECULAR_FORMULA>
C24H24N4O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
480.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCN(C1=NC(=CS1)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)C3CC(=O)N(C3)CC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCN(C1=NC(=CS1)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)C3CC(=O)N(C3)CC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
480.14674105

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
1  19  8
1  26  8
11  15  3
17  21  8
17  22  8
21  23  8
22  24  8
23  27  8
24  27  8
25  26  8
28  30  8
28  31  8
30  32  8
31  33  8
32  34  8
33  34  8
9  19  8
9  25  8

$$$$