5462471
  -OEChem-04182422562D

 72 73  0     1  0  0  0  0  0999 V2000
    8.0622    5.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.0622    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -2.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962    7.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    7.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    5.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    5.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    5.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2617    3.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    3.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4631   -6.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    4.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -7.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 16  2  0  0  0  0
  3 22  2  0  0  0  0
  4 23  2  0  0  0  0
  5 32  1  0  0  0  0
  5 71  1  0  0  0  0
  6 37  1  0  0  0  0
  6 72  1  0  0  0  0
 12  7  1  1  0  0  0
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  7 18  1  0  0  0  0
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  8 50  1  0  0  0  0
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  9 51  1  0  0  0  0
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 11 63  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 28  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 47  1  0  0  0  0
 21 27  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 24 29  1  0  0  0  0
 24 53  1  0  0  0  0
 25 30  2  0  0  0  0
 25 54  1  0  0  0  0
 26 32  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 33  2  0  0  0  0
 27 34  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 31  2  0  0  0  0
 29 60  1  0  0  0  0
 30 31  1  0  0  0  0
 30 61  1  0  0  0  0
 31 64  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 33 35  1  0  0  0  0
 33 67  1  0  0  0  0
 34 36  2  0  0  0  0
 34 68  1  0  0  0  0
 35 37  2  0  0  0  0
 35 69  1  0  0  0  0
 36 37  1  0  0  0  0
 36 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5462471

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
752

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADCzhmAYyBoPAAgCIAiFSEAACAAAgIAAIiIGOCIgKdjKCkTOUcAAk1hGYmAeYyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-N-[(1R)-2-[[2-[[(1S)-1-benzyl-2-(2-hydroxyethylamino)-2-oxo-ethyl]-methyl-amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]-3-(4-hydroxyphenyl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-(2-hydroxyethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-<I>N</I>-[(2<I>R</I>)-1-[[2-[[(2<I>S</I>)-1-(2-hydroxyethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-N-[(2R)-1-[[2-[[(2S)-1-(2-hydroxyethylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-N-[(2R)-1-[[2-[[(2S)-1-(2-hydroxyethylamino)-1-oxidanylidene-3-phenyl-propan-2-yl]-methyl-amino]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-propan-2-yl]-3-(4-hydroxyphenyl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-N-[(1R)-2-[[2-[[(1S)-1-benzyl-2-(2-hydroxyethylamino)-2-keto-ethyl]-methyl-amino]-2-keto-ethyl]amino]-2-keto-1-methyl-ethyl]-3-(4-hydroxyphenyl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HPZJMUBDEAMBFI-WTNAPCKOSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
513.25873385

> <PUBCHEM_MOLECULAR_FORMULA>
C26H35N5O6

> <PUBCHEM_MOLECULAR_WEIGHT>
513.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NCC(=O)N(C)C(CC1=CC=CC=C1)C(=O)NCCO)NC(=O)C(CC2=CC=C(C=C2)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](C(=O)NCC(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)NCCO)NC(=O)[C@H](CC2=CC=C(C=C2)O)N

> <PUBCHEM_CACTVS_TPSA>
174

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
513.25873385

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
19  10  6
20  11  5
15  24  8
15  25  8
24  29  8
25  30  8
27  33  8
27  34  8
29  31  8
30  31  8
33  35  8
34  36  8
35  37  8
36  37  8
12  7  5

$$$$