70861329
  -OEChem-05042414552D

 67 69  0     1  0  0  0  0  0999 V2000
    4.2746    1.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759    2.6869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -0.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    1.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -1.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637    2.7403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4789    4.4190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -2.3442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -4.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    3.3590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9774    3.5504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5665    4.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5171    4.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5153    3.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    1.0455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9774    3.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -1.5998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2101    2.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4789    4.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1886    2.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138   -2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2816   -2.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6949    2.9984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8197    4.9243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0301    4.6693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1336    3.9818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6470    4.6539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6432    2.4410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1320    3.1114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3350    0.5840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9200    0.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5132    1.1644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036   -0.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748   -2.1892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1895    2.8219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5963    2.2896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7898    4.9554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -1.1864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -1.7187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427   -2.9335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799    5.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589    4.4218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778    3.8007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -3.5613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -4.9554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1059    3.4868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0852    3.8204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8202   -3.2963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6957   -3.3437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7431   -2.4682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 18  2  0  0  0  0
  3 22  2  0  0  0  0
  4 27  2  0  0  0  0
  5 31  2  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
 17  7  1  1  0  0  0
  7 22  1  0  0  0  0
  7 46  1  0  0  0  0
  8 18  1  0  0  0  0
  8 26  1  0  0  0  0
  8 50  1  0  0  0  0
 20  9  1  6  0  0  0
  9 31  1  0  0  0  0
  9 53  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 58  1  0  0  0  0
 11 27  1  0  0  0  0
 11 61  1  0  0  0  0
 11 62  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  1  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  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
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 59  1  0  0  0  0
 31 35  1  0  0  0  0
 32 34  1  0  0  0  0
 32 60  1  0  0  0  0
 33 34  2  0  0  0  0
 33 63  1  0  0  0  0
 34 64  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70861329

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
820

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAFgB8AAAHgAQAAAADCjBngQ+wPPJkACoAzV3VACCgCAxAiAI2aG4ZJgIYPLAkbGUIAhglgDIyAcci8COgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-1-[(2R)-2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxo-pentanoyl]-N-methyl-pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-1-[(2R)-2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)-1-oxopropyl]amino]-5-amino-1,5-dioxopentyl]-N-methyl-2-pyrrolidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-1-[(2<I>R</I>)-2-[[(2<I>R</I>)-2-acetamido-3-(1<I>H</I>-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]-<I>N</I>-methylpyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(2R)-1-[(2R)-2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]-N-methylpyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-1-[(2R)-2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoyl]-N-methyl-pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-1-[(2R)-2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-keto-pentanoyl]-N-methyl-pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H32N6O5/c1-14(31)28-19(12-15-13-27-17-7-4-3-6-16(15)17)22(33)29-18(9-10-21(25)32)24(35)30-11-5-8-20(30)23(34)26-2/h3-4,6-7,13,18-20,27H,5,8-12H2,1-2H3,(H2,25,32)(H,26,34)(H,28,31)(H,29,33)/t18-,19-,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IGMHQGXZWYDGIT-VAMGGRTRSA-N

> <PUBCHEM_XLOGP3>
-0.1

> <PUBCHEM_EXACT_MASS>
484.24341814

> <PUBCHEM_MOLECULAR_FORMULA>
C24H32N6O5

> <PUBCHEM_MOLECULAR_WEIGHT>
484.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCC(=O)N)C(=O)N3CCCC3C(=O)NC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CCC(=O)N)C(=O)N3CCC[C@@H]3C(=O)NC

> <PUBCHEM_CACTVS_TPSA>
167

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
484.24341814

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
10  28  8
10  29  8
12  18  5
24  25  8
24  28  8
25  29  8
25  30  8
29  32  8
30  33  8
32  34  8
33  34  8
17  7  5
20  9  6

$$$$