53313131
  -OEChem-05112400552D

 66 68  0     1  0  0  0  0  0999 V2000
   11.0711    7.0293    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8097    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    5.1758    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    3.4437    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1238    1.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9433    0.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7833    2.5631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7711    1.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8846    5.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7200    3.7932    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.5237    1.3106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4110    2.8422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2200    2.2544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0290    2.8422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7200    3.7932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3956    2.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0350    4.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5296    1.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6927    3.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8317    2.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0145    4.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1020    1.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3078    4.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1115    0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3023    4.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9010    5.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8901    5.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4888    6.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8148    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4834    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4724    6.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6644    7.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2522    8.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5330    1.7539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7173    3.3409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3324    3.6962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8732    2.2760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6352    2.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5650    4.8997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8087    5.1552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1445    3.6683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134    2.8881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    4.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4008    4.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6099    0.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4759    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6131    0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5545    3.9313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2844    5.5806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2367    6.8912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2252    0.9237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232    0.1425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4045    0.5405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9740    5.6468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8368    6.5128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9708    6.3756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2337    8.3888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1504    7.5961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7538    8.3874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6166    9.2534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7506    9.1163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.6197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  1 34  1  0  0  0  0
  2 36  1  0  0  0  0
  3 36  1  0  0  0  0
  4 36  1  0  0  0  0
  5 24  1  0  0  0  0
  5 31  1  0  0  0  0
  6 20  2  0  0  0  0
  7 22  2  0  0  0  0
  8 24  2  0  0  0  0
  9 29  1  0  0  0  0
  9 33  1  0  0  0  0
 10 37  1  0  0  0  0
 10 66  1  0  0  0  0
 11 37  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 20  1  0  0  0  0
 13 22  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 38  1  1  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 16 39  1  1  0  0  0
 17 25  1  6  0  0  0
 17 40  1  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 23  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 29  1  0  0  0  0
 27 52  1  0  0  0  0
 28 30  2  0  0  0  0
 28 53  1  0  0  0  0
 29 32  2  0  0  0  0
 30 32  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 34 35  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53313131

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
801

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYBAAAAAAAAAAAAAAAAAAWLAAAA8QAAAAAAWAFgBAAAAHwQACAAADazF2BayD4MABgiIAiHSGACCCAAgKBAIiBuODIgOJjqk8TuFMChkxjG4qAe/3/OekAABAAAAIAAgAAIAAABAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (3aR,4S,9aS,9bS)-4-(4-ethylsulfanyl-3-methoxy-phenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(3aR,4S,9aS,9bS)-4-[4-(ethylthio)-3-methoxyphenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylic acid methyl ester;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (3<I>a</I><I>R</I>,4<I>S</I>,9<I>a</I><I>S</I>,9<I>b</I><I>S</I>)-4-(4-ethylsulfanyl-3-methoxyphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9<I>b</I>-hexahydro-3<I>a</I><I>H</I>-pyrrolo[3,4-a]indolizine-9<I>a</I>-carboxylate;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
methyl (3aR,4S,9aS,9bS)-4-(4-ethylsulfanyl-3-methoxyphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (3aR,4S,9aS,9bS)-4-(4-ethylsulfanyl-3-methoxy-phenyl)-2-methyl-1,3-bis(oxidanylidene)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3aR,4S,9aS,9bS)-4-[4-(ethylthio)-3-methoxy-phenyl]-1,3-diketo-2-methyl-4,6,7,8,9,9b-hexahydro-3aH-pyrrol[3,4-a]indolizine-9a-carboxylic acid methyl ester;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28N2O5S.C2HF3O2/c1-5-30-15-9-8-13(12-14(15)28-3)18-16-17(20(26)23(2)19(16)25)22(21(27)29-4)10-6-7-11-24(18)22;3-2(4,5)1(6)7/h8-9,12,16-18H,5-7,10-11H2,1-4H3;(H,6,7)/t16-,17-,18-,22+;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
NTFRWAUVBJWYFD-XFOTYNNFSA-N

> <PUBCHEM_EXACT_MASS>
546.16475693

> <PUBCHEM_MOLECULAR_FORMULA>
C24H29F3N2O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
546.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCSC1=C(C=C(C=C1)C2C3C(C(=O)N(C3=O)C)C4(N2CCCC4)C(=O)OC)OC.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCSC1=C(C=C(C=C1)[C@@H]2[C@H]3[C@H](C(=O)N(C3=O)C)[C@]4(N2CCCC4)C(=O)OC)OC.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
139

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
546.16475693

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
14  24  5
15  38  5
16  39  5
17  25  6
25  27  8
25  28  8
27  29  8
28  30  8
29  32  8
30  32  8

$$$$