5487273
  -OEChem-04162411492D

 57 57  0     1  0  0  0  0  0999 V2000
    2.8660   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9282    6.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    7.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    4.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    5.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    5.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    4.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    6.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    7.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    7.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    7.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    7.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    6.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    3.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    3.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    0.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -6.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 20  2  0  0  0  0
  3 22  2  0  0  0  0
  4 27  1  0  0  0  0
  4 57  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  5 43  1  0  0  0  0
 16  6  1  6  0  0  0
  6 17  1  0  0  0  0
  6 46  1  0  0  0  0
 12  7  1  1  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  8 52  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 42  1  0  0  0  0
 18 22  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 24 26  2  0  0  0  0
 24 54  1  0  0  0  0
 25 27  2  0  0  0  0
 25 55  1  0  0  0  0
 26 27  1  0  0  0  0
 26 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5487273

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
490

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADSzBmAQyBoLAAgCIAiFSEAACAAAgIAAIiIGOCIgIZjKCkTOUcAAk1jGImAeYyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-3-(4-hydroxyphenyl)-<I>N</I>-[(2<I>R</I>)-1-[[2-(3-methylbutylamino)acetyl]amino]-1-oxopropan-2-yl]propanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-[[2-(3-methylbutylamino)acetyl]amino]-1-oxopropan-2-yl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3-(4-hydroxyphenyl)-N-[(2R)-1-[2-(3-methylbutylamino)ethanoylamino]-1-oxidanylidene-propan-2-yl]propanamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H30N4O4/c1-12(2)8-9-21-11-17(25)23-18(26)13(3)22-19(27)16(20)10-14-4-6-15(24)7-5-14/h4-7,12-13,16,21,24H,8-11,20H2,1-3H3,(H,22,27)(H,23,25,26)/t13-,16+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QOGVSHVPIMZZRN-CJNGLKHVSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
378.22670545

> <PUBCHEM_MOLECULAR_FORMULA>
C19H30N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
378.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCNCC(=O)NC(=O)C(C)NC(=O)C(CC1=CC=C(C=C1)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](C(=O)NC(=O)CNCCC(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)N

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.22670545

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
19  23  8
19  24  8
23  25  8
24  26  8
25  27  8
26  27  8
16  6  6
12  7  5

$$$$