71401945
  -OEChem-04182406552D

 62 64  0     1  0  0  0  0  0999 V2000
    8.1421    5.0046    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -0.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -1.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637    2.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6173   -4.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -2.3934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    0.0458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -4.4153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9710   -3.8820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    1.5344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9065   -3.2633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -1.6491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9889   -1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    0.9963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -4.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138   -2.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2816   -2.9314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660   -2.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101    2.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2601   -2.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1886    2.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9280   -3.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    3.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8529    3.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8314    4.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748   -2.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -1.2356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -1.7679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3350    0.5348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427   -2.9827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036   -0.0821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -3.6105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9200    0.5828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5132    1.1152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -5.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6957   -3.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7865   -2.3976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0289   -2.1500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.4205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6027    1.8978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9356    2.7695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3850   -4.3434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3643   -4.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605    1.9958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0820    0.9450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1059    3.4376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4388    4.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3206   -3.7248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0991   -2.6740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 16  2  0  0  0  0
  3 21  2  0  0  0  0
  4 26  2  0  0  0  0
  5 32  2  0  0  0  0
 12  6  1  6  0  0  0
  6 21  1  0  0  0  0
  6 40  1  0  0  0  0
  7 16  1  0  0  0  0
 17  7  1  6  0  0  0
  7 41  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 45  1  0  0  0  0
 22  9  1  6  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
 10 26  1  0  0  0  0
 10 57  1  0  0  0  0
 10 58  1  0  0  0  0
 11 32  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 16  1  0  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 19  2  0  0  0  0
 15 18  1  0  0  0  0
 15 23  2  0  0  0  0
 17 20  1  0  0  0  0
 17 26  1  0  0  0  0
 17 39  1  0  0  0  0
 18 25  2  0  0  0  0
 19 42  1  0  0  0  0
 20 24  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 22 27  1  0  0  0  0
 22 46  1  0  0  0  0
 23 28  1  0  0  0  0
 23 47  1  0  0  0  0
 24 30  2  0  0  0  0
 24 31  1  0  0  0  0
 25 29  1  0  0  0  0
 25 48  1  0  0  0  0
 27 32  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 29  2  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 33  1  0  0  0  0
 30 53  1  0  0  0  0
 31 34  2  0  0  0  0
 31 54  1  0  0  0  0
 33 35  2  0  0  0  0
 33 59  1  0  0  0  0
 34 35  1  0  0  0  0
 34 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71401945

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
775

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uQAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHwAQAAAADCjBngw8wPLJkACoAzV3VACCgCAxAiAI2aG4ZJgIYPrA0bGUIAhglgDIyAcdicCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-N-[(1R)-2-[[(1S)-2-amino-1-[(4-fluorophenyl)methyl]-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]butanediamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-N-[(2R)-1-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]butanediamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-<I>N</I>-[(2<I>R</I>)-1-[[(2<I>S</I>)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-3-(1<I>H</I>-indol-3-yl)-1-oxopropan-2-yl]butanediamide

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-N-[(2R)-1-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]butanediamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-N-[(2R)-1-[[(2S)-1-azanyl-3-(4-fluorophenyl)-1-oxidanylidene-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]butanediamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-N-[(1R)-2-[[(1S)-2-amino-1-(4-fluorobenzyl)-2-keto-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]succinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H27FN6O4/c25-15-7-5-13(6-8-15)9-19(22(28)33)30-24(35)20(31-23(34)17(26)11-21(27)32)10-14-12-29-18-4-2-1-3-16(14)18/h1-8,12,17,19-20,29H,9-11,26H2,(H2,27,32)(H2,28,33)(H,30,35)(H,31,34)/t17-,19-,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IVEFUXLILVHXAP-YSIASYRMSA-N

> <PUBCHEM_XLOGP3>
-0.8

> <PUBCHEM_EXACT_MASS>
482.20778153

> <PUBCHEM_MOLECULAR_FORMULA>
C24H27FN6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
482.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CC3=CC=C(C=C3)F)C(=O)N)NC(=O)C(CC(=O)N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)N[C@@H](CC3=CC=C(C=C3)F)C(=O)N)NC(=O)[C@H](CC(=O)N)N

> <PUBCHEM_CACTVS_TPSA>
186

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
482.20778153

> <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>
14  15  8
14  19  8
15  18  8
15  23  8
18  25  8
23  28  8
24  30  8
24  31  8
25  29  8
28  29  8
30  33  8
31  34  8
33  35  8
34  35  8
12  6  6
17  7  6
8  18  8
8  19  8
22  9  6

$$$$