44247191
  -OEChem-04252417042D

 76 78  0     1  0  0  0  0  0999 V2000
    0.9666    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8714   12.7769    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374   14.1429    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2374   12.4108    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9849    8.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9849    5.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725    9.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544    7.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    3.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4695   13.2769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035   14.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892    6.9312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.9312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898    4.9632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026    3.8042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
44247191

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
956

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uYAEAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAWAAABQAAAHwIQCAAADarBmDYzyIPABgCIAiXSWACCAAAhBwAIiIGIZoiKYDrB07GVIAhsliLYyCe/3wMegABAAAAAAAAAAIAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H31ClN4O5.C2HF3O2/c1-4-27(25(35)37-3)22-21(23(33)32(24(22)34)15-17-9-7-6-8-10-17)20(30-27)16-31(5-2)26(36)29-19-13-11-18(28)12-14-19;3-2(4,5)1(6)7/h6-14,20-22,30H,4-5,15-16H2,1-3H3,(H,29,36);(H,6,7)/t20-,21+,22-,27-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZLNOXZLMGVIWHO-IPOURZCASA-N

> <PUBCHEM_EXACT_MASS>
640.1911616

> <PUBCHEM_MOLECULAR_FORMULA>
C29H32ClF3N4O7

> <PUBCHEM_MOLECULAR_WEIGHT>
641.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(C2C(C(N1)CN(CC)C(=O)NC3=CC=C(C=C3)Cl)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(CC)C(=O)NC3=CC=C(C=C3)Cl)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>
640.1911616

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <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>
16  45  6
17  46  6
18  22  6
19  23  5
28  32  8
28  33  8
32  34  8
33  35  8
34  37  8
35  37  8
36  38  8
36  39  8
38  40  8
39  41  8
40  42  8
41  42  8

$$$$