44201428
  -OEChem-04162410042D

 85 87  0     1  0  0  0  0  0999 V2000
    6.3301   -7.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962   -3.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -4.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 40  1  0  0  0  0
 11  2  1  1  0  0  0
  2 19  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5 19  2  0  0  0  0
  6 28  1  0  0  0  0
  6 84  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 56  1  0  0  0  0
  9 10  1  1  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 45  1  0  0  0  0
 10 16  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 11 48  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 12 19  1  0  0  0  0
 12 49  1  0  0  0  0
 13 24  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 17 23  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 29  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 25  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 28  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 30  2  0  0  0  0
 23 31  1  0  0  0  0
 24 36  2  0  0  0  0
 24 63  1  0  0  0  0
 25 34  2  0  0  0  0
 25 35  1  0  0  0  0
 26 32  1  0  0  0  0
 26 64  1  0  0  0  0
 27 33  2  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 41  2  0  0  0  0
 29 68  1  0  0  0  0
 30 38  1  0  0  0  0
 30 69  1  0  0  0  0
 31 39  2  0  0  0  0
 31 70  1  0  0  0  0
 32 37  2  0  0  0  0
 32 71  1  0  0  0  0
 33 37  1  0  0  0  0
 33 72  1  0  0  0  0
 34 42  1  0  0  0  0
 34 73  1  0  0  0  0
 35 43  2  0  0  0  0
 35 74  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
 37 77  1  0  0  0  0
 38 40  2  0  0  0  0
 38 78  1  0  0  0  0
 39 40  1  0  0  0  0
 39 79  1  0  0  0  0
 41 80  1  0  0  0  0
 41 81  1  0  0  0  0
 42 44  2  0  0  0  0
 42 82  1  0  0  0  0
 43 44  1  0  0  0  0
 43 83  1  0  0  0  0
 44 85  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44201428

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
893

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/OQAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHwAQCAAADRThmA4wCIPABgCIAiHSGACCAAAgAAAIiIEIDIgKNjKAsRmHMAhk1gGYqAedyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)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-[[(2R)-2-[2-[2-hydroxyethyl-(phenylmethyl)amino]-2-oxoethyl]-1-oxopent-4-enyl]amino]-1-phenylethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</I>)-2-[[(2<I>R</I>)-2-[2-[benzyl(2-hydroxyethyl)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-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R)-2-[[(2R)-2-[2-[2-hydroxyethyl-(phenylmethyl)amino]-2-oxidanylidene-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-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-keto-ethyl]pent-4-enoyl]amino]-1-phenyl-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H41FN2O5/c1-3-11-30(24-34(41)39(21-22-40)26-28-13-7-5-8-14-28)35(42)38-25-33(29-15-9-6-10-16-29)44-36(43)31(12-4-2)23-27-17-19-32(37)20-18-27/h3-10,13-20,30-31,33,40H,1-2,11-12,21-26H2,(H,38,42)/t30-,31+,33+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NRZBFZGNFDDGKZ-DNNYKULVSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <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)N(CCO)CC2=CC=CC=C2)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(CCO)CC2=CC=CC=C2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
95.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
600.29995057

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
12  18  5
11  2  5
20  26  8
20  27  8
23  30  8
23  31  8
25  34  8
25  35  8
26  32  8
27  33  8
30  38  8
31  39  8
32  37  8
33  37  8
34  42  8
35  43  8
38  40  8
39  40  8
42  44  8
43  44  8
9  10  5

$$$$