70180214
  -OEChem-04262404472D

 60 62  0     1  0  0  0  0  0999 V2000
    4.6318    0.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138   -1.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030   -0.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    1.9871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4813    2.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.0861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.6307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    0.2923    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9674   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    1.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    2.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637    3.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -0.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    1.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    2.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1921    0.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8349    2.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5028    1.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640   -0.2971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -1.4841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812   -0.9518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -0.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -0.9833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5467    1.8624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    1.3301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    2.8172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705    2.0373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571    3.3478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.8259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -4.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3574    4.6341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4818    4.6815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344    3.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6701    3.0752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1489    3.8098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    4.2886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0210    0.1154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4424    2.8610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6062    0.4495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0276    3.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279   -1.8640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6739    2.6570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 19  1  0  0  0  0
  2 59  1  0  0  0  0
  3 19  2  0  0  0  0
  4 21  2  0  0  0  0
  5 32  1  0  0  0  0
  5 60  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 44  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 16  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  2  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 26  2  0  0  0  0
 16 27  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 42  1  0  0  0  0
 18 25  2  0  0  0  0
 20 43  1  0  0  0  0
 22 28  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 29  1  0  0  0  0
 25 52  1  0  0  0  0
 26 30  1  0  0  0  0
 26 53  1  0  0  0  0
 27 31  2  0  0  0  0
 27 54  1  0  0  0  0
 28 29  2  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 32  2  0  0  0  0
 30 57  1  0  0  0  0
 31 32  1  0  0  0  0
 31 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70180214

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
659

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAQCAAADSzBngQ+zvPJkgCoA7X3XACCgCAxIiAI2aG+bJgKJvLCkbOEcAhk1hHY2AeYyOCOoAAAAAACAABAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-hydroxyphenyl)-2-[2-(1H-indol-3-yl)ethyl-(4-methyl-2-oxo-pentanoyl)amino]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-hydroxyphenyl)-2-[2-(1H-indol-3-yl)ethyl-(4-methyl-1,2-dioxopentyl)amino]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-hydroxyphenyl)-2-[2-(1<I>H</I>-indol-3-yl)ethyl-(4-methyl-2-oxopentanoyl)amino]propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-(4-hydroxyphenyl)-2-[2-(1H-indol-3-yl)ethyl-(4-methyl-2-oxopentanoyl)amino]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-hydroxyphenyl)-2-[2-(1H-indol-3-yl)ethyl-(4-methyl-2-oxidanylidene-pentanoyl)amino]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-hydroxyphenyl)-2-[2-(1H-indol-3-yl)ethyl-(2-keto-4-methyl-pentanoyl)amino]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H28N2O5/c1-16(2)13-23(29)24(30)27(12-11-18-15-26-21-6-4-3-5-20(18)21)22(25(31)32)14-17-7-9-19(28)10-8-17/h3-10,15-16,22,26,28H,11-14H2,1-2H3,(H,31,32)

> <PUBCHEM_IUPAC_INCHIKEY>
CURAYDQRVNIPBS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
436.19982200

> <PUBCHEM_MOLECULAR_FORMULA>
C25H28N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
436.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(=O)C(=O)N(CCC1=CNC2=CC=CC=C21)C(CC3=CC=C(C=C3)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC(=O)C(=O)N(CCC1=CNC2=CC=CC=C21)C(CC3=CC=C(C=C3)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.19982200

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  14  8
12  20  8
14  18  8
14  22  8
16  26  8
16  27  8
18  25  8
22  28  8
25  29  8
26  30  8
27  31  8
28  29  8
30  32  8
31  32  8
7  18  8
7  20  8
8  11  3

$$$$