44247161
  -OEChem-04262410072D

 76 78  0     1  0  0  0  0  0999 V2000
    1.9176    5.0071    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6575    4.3650    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0155    5.6251    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374    1.7320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2374    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9849   14.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9849   10.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725   14.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544   13.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    8.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4695    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892   12.2473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   12.2473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898   10.2793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026    9.1203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7280   12.7473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7280   11.7473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7770   13.0563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7770   11.4383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6742   13.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6742   11.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0860   14.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4680   10.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680   13.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2578   12.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641   14.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7578   11.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207   11.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1808    9.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635   15.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7578   11.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2578   10.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2578   10.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7578    9.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7578    9.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936    8.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628    7.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155    7.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537    6.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065    7.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756    6.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666    5.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7291   13.5973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7291   10.8973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646   11.3413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5692   12.2473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0643   14.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4720   14.0936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896    9.8676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0819   10.4009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8405   12.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1502   12.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1930   13.6088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6706   14.3442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352   14.8217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2814   11.4373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058   11.4832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599   10.6076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6279   15.7280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7619   15.5908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990   14.7248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0678   11.9182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6378   10.5152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878    9.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8778   10.5152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4479    9.1123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0678    9.1123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1692    7.5550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5006    8.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686    6.0143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 44  1  0  0  0  0
  2 44  1  0  0  0  0
  3 44  1  0  0  0  0
  4 45  1  0  0  0  0
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  7 22  2  0  0  0  0
  8 23  2  0  0  0  0
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 10 26  2  0  0  0  0
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 19 23  1  0  0  0  0
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 28 57  1  0  0  0  0
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 32 65  1  0  0  0  0
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 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44247161

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1030

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7ucAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAWAAABQAAAHwAQCAAADajBmBYzyIPABgCIAiXSWACCAAAhAgAIiIGIZIiKYDrA0bGVIAhsliLYyCe/3wMeiAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (1S,3R,3aS,6aR)-5-benzyl-3-ethyl-1-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,3R,3aS,6aR)-3-ethyl-1-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-4,6-dioxo-5-(phenylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid methyl ester;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (1<I>S</I>,3<I>R</I>,3<I>a</I><I>S</I>,6<I>a</I><I>R</I>)-5-benzyl-3-ethyl-1-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-4,6-dioxo-1,2,3<I>a</I>,6<I>a</I>-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
methyl (1S,3R,3aS,6aR)-5-benzyl-3-ethyl-1-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (1S,3R,3aS,6aR)-3-ethyl-1-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-4,6-bis(oxidanylidene)-5-(phenylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3R,3aS,6aR)-5-benzyl-3-ethyl-4,6-diketo-1-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid methyl ester;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H29F3N4O5.C2HF3O2/c1-4-26(24(37)39-3)21-20(22(35)34(23(21)36)14-16-8-6-5-7-9-16)19(32-26)15-33(2)25(38)31-18-12-10-17(11-13-18)27(28,29)30;3-2(4,5)1(6)7/h5-13,19-21,32H,4,14-15H2,1-3H3,(H,31,38);(H,6,7)/t19-,20+,21-,26-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
OQIMYJRGOZDSDF-AONPBBLGSA-N

> <PUBCHEM_EXACT_MASS>
660.20186828

> <PUBCHEM_MOLECULAR_FORMULA>
C29H30F6N4O7

> <PUBCHEM_MOLECULAR_WEIGHT>
660.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(C2C(C(N1)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)C(=O)N(C2=O)CC4=CC=CC=C4)C(=O)OC.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@]1([C@@H]2[C@H]([C@H](N1)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F)C(=O)N(C2=O)CC4=CC=CC=C4)C(=O)OC.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
145

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
660.20186828

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <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>
18  47  6
19  48  6
20  24  6
21  25  5
29  33  8
29  34  8
33  35  8
34  36  8
35  37  8
36  37  8
38  39  8
38  40  8
39  41  8
40  42  8
41  43  8
42  43  8

$$$$