5288649
  -OEChem-05062414422D

 60 61  0     1  0  0  0  0  0999 V2000
    5.4641    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7500    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
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  1  0  0  0  0
  2 54  1  0  0  0  0
  3 17  2  0  0  0  0
  4 29  1  0  0  0  0
  4 59  1  0  0  0  0
  5 30  1  0  0  0  0
  5 60  1  0  0  0  0
  9  6  1  1  0  0  0
  6 12  1  0  0  0  0
  6 37  1  0  0  0  0
  8  7  1  1  0  0  0
  7 17  1  0  0  0  0
  7 38  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 32  1  0  0  0  0
 10 16  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 18  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 25  1  0  0  0  0
 21 50  1  0  0  0  0
 22 26  2  0  0  0  0
 22 51  1  0  0  0  0
 23 27  1  0  0  0  0
 23 52  1  0  0  0  0
 24 28  2  0  0  0  0
 24 53  1  0  0  0  0
 25 29  2  0  0  0  0
 25 55  1  0  0  0  0
 26 29  1  0  0  0  0
 26 56  1  0  0  0  0
 27 30  2  0  0  0  0
 27 57  1  0  0  0  0
 28 30  1  0  0  0  0
 28 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5288649

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
526

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADSzhmAYyBoLAAgCIAiFSEAACAAAgIAAIiIGOCIgKdjKCkTOUcAAk1hGYmAeYyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1S)-2-[[(1S)-1-(hydroxymethyl)-2-(4-hydroxyphenyl)ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-3-methyl-butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2S)-1-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>S</I>)-1-[[(2<I>S</I>)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide

> <PUBCHEM_IUPAC_NAME>
N-[(2S)-1-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxidanyl-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-3-methyl-butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1S)-1-(4-hydroxybenzyl)-2-[[(1S)-2-hydroxy-1-(4-hydroxybenzyl)ethyl]amino]-2-keto-ethyl]-3-methyl-butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H30N2O5/c1-15(2)11-22(29)25-21(13-17-5-9-20(28)10-6-17)23(30)24-18(14-26)12-16-3-7-19(27)8-4-16/h3-10,15,18,21,26-28H,11-14H2,1-2H3,(H,24,30)(H,25,29)/t18-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QKYVRZFMQOTQAJ-RXVVDRJESA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
414.21547206

> <PUBCHEM_MOLECULAR_FORMULA>
C23H30N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
414.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)CO

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

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.21547206

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
16  21  8
16  22  8
18  23  8
18  24  8
21  25  8
22  26  8
23  27  8
24  28  8
25  29  8
26  29  8
27  30  8
28  30  8
9  6  5
8  7  5

$$$$