44201834
  -OEChem-04252414562D

 85 87  0     1  0  0  0  0  0999 V2000
    5.4641   -8.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320    4.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9282   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9282   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -5.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    6.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    6.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -7.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13  2  1  1  0  0  0
  2 21  1  0  0  0  0
  3 16  2  0  0  0  0
  4 19  2  0  0  0  0
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 12  8  1  1  0  0  0
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 20 29  1  0  0  0  0
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 39 80  1  0  0  0  0
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 41 43  1  0  0  0  0
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 44 85  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44201834

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
893

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/OQAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHwAQCAAADTzhmA4wCILABgCIAiHSGAACAAAgAAAIiIEICIgKNjKAsRmHcAAk1gGYqAedyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R)-2-[[(2S)-2-[2-[[(1S)-1-benzyl-2-hydroxy-ethyl]amino]-2-oxo-ethyl]pent-4-enoyl]amino]-1-phenyl-ethyl] (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[(4-fluorophenyl)methyl]-4-pentenoic acid [(1R)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-1-oxopent-4-enyl]amino]-1-phenylethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</I>)-2-[[(2<I>S</I>)-2-[2-[[(2<I>S</I>)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2<I>S</I>)-2-[(4-fluorophenyl)methyl]pent-4-enoate

> <PUBCHEM_IUPAC_NAME>
[(1R)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R)-2-[[(2S)-2-[2-oxidanylidene-2-[[(2S)-1-oxidanyl-3-phenyl-propan-2-yl]amino]ethyl]pent-4-enoyl]amino]-1-phenyl-ethyl] (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-(4-fluorobenzyl)pent-4-enoic acid [(1R)-2-[[(2S)-2-[2-[[(1S)-1-benzyl-2-hydroxy-ethyl]amino]-2-keto-ethyl]pent-4-enoyl]amino]-1-phenyl-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H41FN2O5/c1-3-11-29(23-34(41)39-32(25-40)22-26-13-7-5-8-14-26)35(42)38-24-33(28-15-9-6-10-16-28)44-36(43)30(12-4-2)21-27-17-19-31(37)20-18-27/h3-10,13-20,29-30,32-33,40H,1-2,11-12,21-25H2,(H,38,42)(H,39,41)/t29-,30-,32-,33-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RPEFNIPJFTWNOU-ULDMLYOQSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
600.29995057

> <PUBCHEM_MOLECULAR_FORMULA>
C36H41FN2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
600.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCC(CC1=CC=C(C=C1)F)C(=O)OC(CNC(=O)C(CC=C)CC(=O)NC(CC2=CC=CC=C2)CO)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC[C@@H](CC1=CC=C(C=C1)F)C(=O)O[C@@H](CNC(=O)[C@@H](CC=C)CC(=O)N[C@@H](CC2=CC=CC=C2)CO)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
600.29995057

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  20  5
13  2  5
22  27  8
22  28  8
24  30  8
24  31  8
25  32  8
25  33  8
27  34  8
28  35  8
30  38  8
31  39  8
32  40  8
33  41  8
34  37  8
35  37  8
38  42  8
39  42  8
40  43  8
41  43  8
12  8  5
9  10  6

$$$$