
 SMR001217115

 69 72  0  0  0  0  0  0  0  0999 V2000
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    2.3130   -0.2935    1.3706 N   0  0  0  0  0
    2.5741   -1.4777    2.0031 C   0  0  0  0  0
    1.9447   -2.5109    1.8151 O   0  0  0  0  0
    3.6045   -1.2675    3.0728 C   0  0  0  0  0
    3.6774    0.2528    3.1999 C   0  0  0  0  0
    2.9348    0.7554    1.9943 C   0  0  0  0  0
    2.7819    1.9300    1.6943 O   0  0  0  0  0
    5.1647    0.6164    3.3298 C   0  0  0  0  0
    5.3677    1.5010    4.5962 C   0  0  0  0  0
    6.7827    1.3698    5.1407 C   0  0  0  0  0
    7.0764   -0.0814    5.5140 C   0  0  0  0  0
    6.1172   -1.0820    4.8579 C   0  0  0  0  0
    5.8649   -0.7219    3.4556 N   0  0  0  0  0
    5.0162   -1.6948    2.6997 C   0  0  0  0  0
    5.3924   -3.1560    2.8976 C   0  0  0  0  0
    4.4974   -4.1215    3.3692 C   0  0  0  0  0
    4.8988   -5.4513    3.5735 C   0  0  0  0  0
    6.2022   -5.8897    3.2575 C   0  0  0  0  0
    7.0815   -4.9191    2.7455 C   0  0  0  0  0
    6.6887   -3.5835    2.5713 C   0  0  0  0  0
    6.6597   -7.2873    3.4639 C   0  0  0  0  0
    5.8531   -8.3906    3.1234 C   0  0  0  0  0
    6.2746   -9.7038    3.3536 C   0  0  0  0  0
    7.5247   -9.9330    3.9080 C   0  0  0  0  0
    8.3585   -8.8743    4.2371 C   0  0  0  0  0
    7.9260   -7.5616    4.0206 C   0  0  0  0  0
    7.9311  -11.1896    4.1301 F   0  0  0  0  0
    3.9621   -6.3433    4.0353 O   0  0  0  0  0
    3.6603   -6.1077    5.4096 C   0  0  0  0  0
    5.6871    1.3239    2.0353 C   0  0  0  0  0
    5.9512    0.7371    0.9903 O   0  0  0  0  0
    5.7094    2.6784    2.1695 O   0  0  0  0  0
    6.0276    3.3981    0.9770 C   0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    2.0615   -0.8957   -0.8500 O   0  0  0  0  0
   -0.3853    0.9851   -1.0591 C   0  0  0  0  0
   -0.1691    2.3202   -0.9751 F   0  0  0  0  0
   -0.3220    0.6053   -2.3562 F   0  0  0  0  0
   -1.6193    0.7056   -0.5732 F   0  0  0  0  0
   -0.0472   -0.9404    1.1651 O   0  0  0  0  0
    0.2329    1.0112    0.8920 H   0  0  0  0  0
    0.2063   -1.1309   -0.7161 H   0  0  0  0  0
    1.7656    1.0407   -0.8582 H   0  0  0  0  0
    3.2520   -1.6898    4.0204 H   0  0  0  0  0
    3.0892    0.5537    4.0764 H   0  0  0  0  0
    4.6756    1.2003    5.3949 H   0  0  0  0  0
    5.1416    2.5554    4.4052 H   0  0  0  0  0
    6.9156    2.0138    6.0177 H   0  0  0  0  0
    7.5043    1.7115    4.3892 H   0  0  0  0  0
    7.0062   -0.1990    6.6028 H   0  0  0  0  0
    8.1132   -0.3164    5.2447 H   0  0  0  0  0
    5.1824   -1.1332    5.4309 H   0  0  0  0  0
    6.5874   -2.0668    4.9453 H   0  0  0  0  0
    5.1635   -1.5186    1.6250 H   0  0  0  0  0
    3.4611   -3.8741    3.5779 H   0  0  0  0  0
    8.0956   -5.1940    2.4621 H   0  0  0  0  0
    7.4117   -2.8672    2.1796 H   0  0  0  0  0
    4.8732   -8.2341    2.6747 H   0  0  0  0  0
    5.6323  -10.5420    3.1038 H   0  0  0  0  0
    9.3355   -9.0730    4.6654 H   0  0  0  0  0
    8.5886   -6.7473    4.3069 H   0  0  0  0  0
    3.0493   -5.2069    5.5276 H   0  0  0  0  0
    4.5704   -6.0362    6.0152 H   0  0  0  0  0
    3.0759   -6.9585    5.7722 H   0  0  0  0  0
    5.7369    4.4419    1.1268 H   0  0  0  0  0
    5.4747    3.0137    0.1138 H   0  0  0  0  0
    7.1055    3.3570    0.7977 H   0  0  0  0  0
    0.4195   -1.8219    1.2581 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 15  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  6 46  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
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 11 12  1  0  0  0
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 18 19  2  0  0  0
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 23 24  1  0  0  0
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 31 32  2  0  0  0
 33 34  1  0  0  0
 34 66  1  0  0  0
 34 67  1  0  0  0
 34 68  1  0  0  0
 35 41  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 40  1  0  0  0
 37 39  1  0  0  0
 37 38  1  0  0  0
 41 69  1  0  0  0
M  END

>  <Chemical Name>
SMR001217115

>  <PubChem CID>
24981354

>  <Formula>
C28H28F4N2O7

>  <Molecular Weight>
580.533000

>  <IUPAC Name>
methyl (3aR,4S,9aS,9bS)-4-[4-(4-fluorophenyl)-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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CN1C(=O)C2C(C1=O)C3(CCCCN3C2C4=CC(=C(C=C4)C5=CC=C(C=C5)F)OC)C(=O)OC.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
CN1C(=O)[C@@H]2[C@H](C1=O)[C@@]3(CCCCN3[C@@H]2C4=CC(=C(C=C4)C5=CC=C(C=C5)F)OC)C(=O)OC.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C26H27FN2O5.C2HF3O2/c1-28-23(30)20-21(24(28)31)26(25(32)34-3)12-4-5-13-29(26)22(20)16-8-11-18(19(14-16)33-2)15-6-9-17(27)10-7-15;3-2(4,5)1(6)7/h6-11,14,20-22H,4-5,12-13H2,1-3H3;(H,6,7)/t20-,21-,22-,26+;/m1./s1

>  <InChI Key>
AACTWTRZMXFZKN-CPNWZACFSA-N

