60379246
  -OEChem-04262409512D

 50 53  0     1  0  0  0  0  0999 V2000
    3.2320    0.3299    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5009    5.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    2.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7997    5.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3099    3.8126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    1.1389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -0.6211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    2.8615    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0009    2.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6919    3.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5009    4.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2610    4.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    2.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4689    5.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3824    5.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    6.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2997    6.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   -0.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3885    2.9585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361    2.2449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6073    2.7326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819    4.3495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1255    3.5604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472    3.5076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8806    4.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364    1.0741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9194    5.1965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7386    6.9159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0476    7.2753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -0.8127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.3989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.0189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.5189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -6.7089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.3289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -6.7089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  2  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5 29  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 38  1  0  0  0  0
  8 18  2  0  0  0  0
  8 21  1  0  0  0  0
  9 26  1  0  0  0  0
  9 29  1  0  0  0  0
  9 47  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 43  1  0  0  0  0
 25 28  2  0  0  0  0
 25 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 30  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60379246

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
655

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWLEgAAwAAAAAAAAAAAB8AAAHgQQAAAADQzl3gaz1ZPIFEisA61y9ACC+KllKjkJiDW+bNiOJrrk/buHOSjs1xPY6aedkYIOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(4-acetamidophenyl)thiazol-2-yl]-1-(2-furylmethyl)-5-oxo-pyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(4-acetamidophenyl)-2-thiazolyl]-1-(2-furanylmethyl)-5-oxo-3-pyrrolidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-1-(furan-2-ylmethyl)-5-oxidanylidene-pyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(4-acetamidophenyl)thiazol-2-yl]-1-(2-furfuryl)-5-keto-pyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20N4O4S/c1-13(26)22-16-6-4-14(5-7-16)18-12-30-21(23-18)24-20(28)15-9-19(27)25(10-15)11-17-3-2-8-29-17/h2-8,12,15H,9-11H2,1H3,(H,22,26)(H,23,24,28)

> <PUBCHEM_IUPAC_INCHIKEY>
HIQQGWWOYIGYBU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
424.12052631

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20N4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
424.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3CC(=O)N(C3)CC4=CC=CO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3CC(=O)N(C3)CC4=CC=CO4

> <PUBCHEM_CACTVS_TPSA>
133

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.12052631

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  18  8
1  22  8
10  15  3
16  17  8
17  19  8
19  20  8
21  22  8
23  24  8
23  25  8
24  27  8
25  28  8
26  27  8
26  28  8
4  16  8
4  20  8
8  18  8
8  21  8

$$$$