70977226
  -OEChem-05082405102D

 48 50  0     1  0  0  0  0  0999 V2000
    4.6318    0.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3246   -3.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -4.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    1.4087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138   -1.9809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -1.4428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6783   -2.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    1.2025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -3.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    1.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    0.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -2.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959    3.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8529    4.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066    4.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1851    4.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -1.0294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -1.5617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534   -0.9814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1135    1.7918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848   -0.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -3.4043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    2.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705    1.4589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -4.7984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3135    0.9473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0920    1.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.2143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9563    2.6421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2892    3.5138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279   -2.4424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8064   -1.3916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4596    4.1819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925    5.0536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3777    5.3877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  8  3  1  6  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 35  1  0  0  0  0
 11  5  1  1  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 16  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 16  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 12 19  2  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70977226

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
492

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAQAAAADCjBngQ8wPLJkACoAzV3VACCgCAxAiAI2aG4ZJgIYPLAkbGUIAhglgDIyAcYicCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-amino-N-[(1S)-2-amino-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]-3-phenyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-phenylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-amino-<I>N</I>-[(2<I>S</I>)-1-amino-3-(1<I>H</I>-indol-3-yl)-1-oxopropan-2-yl]-3-phenylpropanamide

> <PUBCHEM_IUPAC_NAME>
(2R)-2-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-phenylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-azanyl-N-[(2S)-1-azanyl-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]-3-phenyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-amino-N-[(1S)-2-amino-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]-3-phenyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N4O2/c21-16(10-13-6-2-1-3-7-13)20(26)24-18(19(22)25)11-14-12-23-17-9-5-4-8-15(14)17/h1-9,12,16,18,23H,10-11,21H2,(H2,22,25)(H,24,26)/t16-,18+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GVIJYQOEFGLWKI-AEFFLSMTSA-N

> <PUBCHEM_XLOGP3>
0.8

> <PUBCHEM_EXACT_MASS>
350.17427596

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
350.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CC(C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C[C@H](C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N)N

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.17427596

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
10  12  8
10  17  8
12  19  8
17  20  8
18  22  8
18  23  8
19  21  8
20  21  8
22  24  8
23  25  8
24  26  8
25  26  8
8  3  6
4  12  8
4  13  8
11  5  5
9  10  8
9  13  8

$$$$