53313068
  -OEChem-05052418252D

 67 70  0     1  0  0  0  0  0999 V2000
   12.8588    7.4466    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6942    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    6.0602    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    4.3282    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3032    1.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6154    2.4540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    5.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    2.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4928   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8167    3.2595    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.8982    4.2077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0077    2.6717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1987    3.2595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5077    4.2105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5077    4.2105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3173    1.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6194    2.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3114    1.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2046    3.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7020    4.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1987    2.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0955    5.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9472    4.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0900    4.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6887    5.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7393    5.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6778    5.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2765    6.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4942    0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2710    6.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8588    7.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5498    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3588    8.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1678    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3588    9.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2249   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    5.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9350    2.4514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7693    5.0193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2262    4.7630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7111    1.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3830    1.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    2.4201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9305    3.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2468    1.1113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9178    1.5988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275    4.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8609    3.9028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3422    4.3486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0721    5.9979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3457    5.6238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6104    6.1014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1328    5.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2944    5.6592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0243    7.3085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1298    1.0032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926    0.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8586    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9602    8.5892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7575    8.5892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5349    9.9485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7618   10.7954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9149   11.0224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.5042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  1 36  1  0  0  0  0
  2 39  1  0  0  0  0
  3 39  1  0  0  0  0
  4 39  1  0  0  0  0
  5 23  1  0  0  0  0
  5 31  1  0  0  0  0
  6 21  2  0  0  0  0
  7 22  2  0  0  0  0
  8 23  2  0  0  0  0
  9 37  2  0  0  0  0
 10 40  1  0  0  0  0
 10 67  1  0  0  0  0
 11 40  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  6  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 15 41  1  1  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 16 42  1  1  0  0  0
 17 24  1  1  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 29  1  0  0  0  0
 26 52  1  0  0  0  0
 27 30  2  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 32  2  0  0  0  0
 29 57  1  0  0  0  0
 30 32  1  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 62  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 63  1  0  0  0  0
 37 38  1  0  0  0  0
 38 64  1  0  0  0  0
 38 65  1  0  0  0  0
 38 66  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53313068

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
939

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYBAAAAAAAAAAAAAAAAAAWLFiQAwAAAAAAAWLAABwAAAHwQACAAADazF2BayCYMABgiMAqHSGACDAIAkCBBIiBmIBMgKIDqg1TGFIQhkhiC4iYe/3+OewAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (3aS,4S,8aS,8bR)-4-[4-(4-acetyl-2-thienyl)phenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(3aS,4S,8aS,8bR)-4-[4-(4-acetyl-2-thiophenyl)phenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylic acid methyl ester;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (3<I>a</I><I>S</I>,4<I>S</I>,8<I>a</I><I>S</I>,8<I>b</I><I>R</I>)-4-[4-(4-acetylthiophen-2-yl)phenyl]-2-ethyl-1,3-dioxo-3<I>a</I>,4,6,7,8,8<I>b</I>-hexahydropyrrolo[3,4-a]pyrrolizine-8<I>a</I>-carboxylate;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
methyl (3aS,4S,8aS,8bR)-4-[4-(4-acetylthiophen-2-yl)phenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (3aS,4S,8aS,8bR)-4-[4-(4-ethanoylthiophen-2-yl)phenyl]-2-ethyl-1,3-bis(oxidanylidene)-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3aS,4S,8aS,8bR)-4-[4-(4-acetyl-2-thienyl)phenyl]-2-ethyl-1,3-diketo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylic acid methyl ester;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H26N2O5S.C2HF3O2/c1-4-26-22(29)19-20(23(26)30)25(24(31)32-3)10-5-11-27(25)21(19)16-8-6-15(7-9-16)18-12-17(13-33-18)14(2)28;3-2(4,5)1(6)7/h6-9,12-13,19-21H,4-5,10-11H2,1-3H3;(H,6,7)/t19-,20-,21+,25-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
QHAVUNVTOHRVNJ-MNRJGUIWSA-N

> <PUBCHEM_EXACT_MASS>
580.14910686

> <PUBCHEM_MOLECULAR_FORMULA>
C27H27F3N2O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
580.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C(=O)C2C(C1=O)C3(CCCN3C2C4=CC=C(C=C4)C5=CC(=CS5)C(=O)C)C(=O)OC.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@]3(CCCN3[C@@H]2C4=CC=C(C=C4)C5=CC(=CS5)C(=O)C)C(=O)OC.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
150

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
580.14910686

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  33  8
1  36  8
14  23  6
15  41  5
16  42  5
17  24  5
24  26  8
24  27  8
26  29  8
27  30  8
29  32  8
30  32  8
33  34  8
34  35  8
35  36  8

$$$$