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Datasets:
LiteFold
/
CycPepMPDB

Tasks:
Other
Languages:
English
Size:
10K<n<100K
Tags:
chemistry
peptides
cyclic-peptides
membrane-permeability
jsonl
License:
Dataset card Files
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  1. README.md +133 -0
  2. _MANIFEST.json +899 -0
  3. tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl +0 -0
  4. tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_A.csv.jsonl +0 -0
  5. tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_C.csv.jsonl +4 -0
  6. tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_D.csv.jsonl +6 -0
  7. tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_E.csv.jsonl +5 -0
  8. tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_F.csv.jsonl +0 -0
  9. tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_G.csv.jsonl +0 -0
  10. tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_H.csv.jsonl +3 -0
  11. tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_I.csv.jsonl +8 -0
  12. tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_K.csv.jsonl +13 -0
  13. tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_L.csv.jsonl +0 -0
  14. tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_M.csv.jsonl +3 -0
  15. tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_N.csv.jsonl +7 -0
  16. tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_P.csv.jsonl +0 -0
  17. tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_Q.csv.jsonl +10 -0
  18. tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_R.csv.jsonl +4 -0
  19. tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_S.csv.jsonl +0 -0
  20. tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_T.csv.jsonl +6 -0
  21. tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_V.csv.jsonl +15 -0
  22. tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_W.csv.jsonl +8 -0
  23. tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_X.csv.jsonl +0 -0
  24. tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_Y.csv.jsonl +11 -0
  25. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Assay_Caco2.csv.jsonl +0 -0
  26. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Assay_MDCK.csv.jsonl +0 -0
  27. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Assay_RRCK.csv.jsonl +0 -0
  28. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_11.csv.jsonl +0 -0
  29. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_12.csv.jsonl +0 -0
  30. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_13.csv.jsonl +0 -0
  31. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_14.csv.jsonl +0 -0
  32. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_15.csv.jsonl +0 -0
  33. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_2.csv.jsonl +4 -0
  34. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_4.csv.jsonl +0 -0
  35. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_5.csv.jsonl +0 -0
  36. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_9.csv.jsonl +0 -0
  37. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2021_Wang.csv.jsonl +0 -0
  38. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2022_Bhardwaj.csv.jsonl +0 -0
  39. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2022_Saunders.csv.jsonl +11 -0
  40. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2022_Taechalertpaisarn.csv.jsonl +0 -0
  41. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2022_Tamura.csv.jsonl +12 -0
  42. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2023_Ghosh.csv.jsonl +0 -0
  43. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2023_Ohta.csv.jsonl +0 -0
  44. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2023_Tanada.csv.jsonl +0 -0
  45. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2024_Bergeron.csv.jsonl +3 -0
  46. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2024_Faris.csv.jsonl +0 -0
  47. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2024_Kage.csv.jsonl +0 -0
  48. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2024_Koch.csv.jsonl +0 -0
  49. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2024_Ly.csv.jsonl +0 -0
  50. tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2024_Otani.csv.jsonl +10 -0
README.md ADDED
@@ -0,0 +1,133 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ---
2
+ license: other
3
+ pretty_name: CycPepMPDB
4
+ size_categories:
5
+ - 10K<n<100K
6
+ task_categories:
7
+ - other
8
+ language:
9
+ - en
10
+ tags:
11
+ - chemistry
12
+ - peptides
13
+ - cyclic-peptides
14
+ - membrane-permeability
15
+ - jsonl
16
+ ---
17
+
18
+ # CycPepMPDB
19
+
20
+ CycPepMPDB cyclic peptide membrane-permeability dataset (monomers and analogs), normalized to newline-delimited JSON with row-level provenance.
21
+
22
+ Processed and uploaded by the [MegaData](https://github.com/) post-download pipeline
23
+ (internal repo). Original source: <http://cycpeptmpdb.com/>.
24
+
25
+ ## Statistics
26
+
27
+ | | |
28
+ |---|---|
29
+ | Table files | 99 |
30
+ | Total rows | 43,514 |
31
+ | Total bytes | 259.87 MiB (272,498,665) |
32
+
33
+ ## Tables
34
+
35
+ | Table | Rows | Bytes |
36
+ |---|---:|---:|
37
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl` | 385 | 2.23 MiB |
38
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_A.csv.jsonl` | 34 | 216.30 KiB |
39
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_C.csv.jsonl` | 4 | 22.01 KiB |
40
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_D.csv.jsonl` | 6 | 39.63 KiB |
41
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_E.csv.jsonl` | 5 | 25.48 KiB |
42
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_F.csv.jsonl` | 63 | 364.35 KiB |
43
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_G.csv.jsonl` | 47 | 265.58 KiB |
44
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_H.csv.jsonl` | 3 | 15.38 KiB |
45
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_I.csv.jsonl` | 8 | 46.23 KiB |
46
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_K.csv.jsonl` | 13 | 66.15 KiB |
47
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_L.csv.jsonl` | 19 | 191.37 KiB |
48
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_M.csv.jsonl` | 3 | 15.24 KiB |
49
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_N.csv.jsonl` | 7 | 35.72 KiB |
50
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_P.csv.jsonl` | 12 | 110.07 KiB |
51
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_Q.csv.jsonl` | 10 | 51.57 KiB |
52
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_R.csv.jsonl` | 4 | 20.67 KiB |
53
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_S.csv.jsonl` | 29 | 151.32 KiB |
54
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_T.csv.jsonl` | 6 | 48.74 KiB |
55
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_V.csv.jsonl` | 15 | 84.60 KiB |
56
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_W.csv.jsonl` | 8 | 41.30 KiB |
57
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_X.csv.jsonl` | 78 | 417.57 KiB |
58
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_Y.csv.jsonl` | 11 | 58.28 KiB |
59
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Peptide_All.csv.jsonl` | 8,466 | 50.54 MiB |
60
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Assay_Caco2.csv.jsonl` | 1,332 | 8.23 MiB |
61
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Assay_MDCK.csv.jsonl` | 64 | 396.71 KiB |
62
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Assay_PAMPA.csv.jsonl` | 7,298 | 43.31 MiB |
63
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Assay_RRCK.csv.jsonl` | 186 | 1.09 MiB |
64
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_10.csv.jsonl` | 1,777 | 10.82 MiB |
65
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_11.csv.jsonl` | 675 | 4.23 MiB |
66
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_12.csv.jsonl` | 632 | 3.98 MiB |
67
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_13.csv.jsonl` | 234 | 1.49 MiB |
68
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_14.csv.jsonl` | 125 | 825.96 KiB |
69
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_15.csv.jsonl` | 26 | 174.11 KiB |
70
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_2.csv.jsonl` | 4 | 22.71 KiB |
71
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_3.csv.jsonl` | 69 | 387.80 KiB |
72
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_4.csv.jsonl` | 55 | 313.75 KiB |
73
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_5.csv.jsonl` | 88 | 512.88 KiB |
74
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_6.csv.jsonl` | 2,167 | 12.50 MiB |
75
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_7.csv.jsonl` | 2,071 | 12.09 MiB |
76
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_8.csv.jsonl` | 120 | 730.00 KiB |
77
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_9.csv.jsonl` | 423 | 2.57 MiB |
78
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Shape_Circle.csv.jsonl` | 5,530 | 32.46 MiB |
79
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Shape_Lariat.csv.jsonl` | 2,936 | 18.15 MiB |
80
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2006_Rezai_1.csv.jsonl` | 10 | 60.53 KiB |
81
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2006_Rezai_2.csv.jsonl` | 11 | 65.58 KiB |
82
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2011_White.csv.jsonl` | 10 | 60.81 KiB |
83
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2012_Rand.csv.jsonl` | 16 | 95.80 KiB |
84
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2013_CHUGAI.csv.jsonl` | 878 | 5.51 MiB |
85
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2013_Zaretsky.csv.jsonl` | 2 | 11.60 KiB |
86
+ | `peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2014_Nielsen.csv.jsonl` | 4 | 23.96 KiB |
87
+ | _… 49 more table file(s) …_ | | |
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+
89
+ ## Layout
90
+
91
+ ```
92
+ .
93
+ ├── _MANIFEST.json # aggregate manifest (per-table counts)
94
+ └── tables/<source_slug>.jsonl # normalized rows (one JSON object per line)
95
+ ```
96
+
97
+ Each line in a `tables/*.jsonl` file is a JSON object with at least
98
+ `dataset_id`, `row` (the raw upstream row), `row_index`, and `source_file`
99
+ fields, so every row carries its upstream provenance.
100
+
101
+ ## Loading
102
+
103
+ ```bash
104
+ hf download LiteFold/CycPepMPDB --repo-type dataset --local-dir ./cycpeptmpdb
105
+ ```
106
+
107
+ Programmatic streaming:
108
+
109
+ ```python
110
+ import json
111
+ from pathlib import Path
112
+ from huggingface_hub import snapshot_download
113
+
114
+ local = snapshot_download(repo_id="LiteFold/CycPepMPDB", repo_type="dataset")
115
+ for jsonl in sorted(Path(local, "tables").glob("*.jsonl")):
116
+ with jsonl.open() as f:
117
+ for line in f:
118
+ row = json.loads(line)
119
+ ... # row["row"] is the upstream record
120
+ ```
121
+
122
+ ## License
123
+
124
+ See upstream license at CycPepMPDB.
125
+
126
+ ## Citation
127
+
128
+ > Li J, et al. CycPeptMPDB: A Comprehensive Database of Membrane Permeability of Cyclic Peptides. J. Chem. Inf. Model., 2023.
129
+
130
+ ## Provenance
131
+
132
+ Built from the local manifest entry `cycpeptmpdb` of `manifests/atlas_download_plan.json`.
133
+ Pipeline source: `megadata-post normalize --dataset cycpeptmpdb --tables-only`.
_MANIFEST.json ADDED
@@ -0,0 +1,899 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {
2
+ "category": "peptide",
3
+ "dataset_id": "cycpeptmpdb",
4
+ "format": "jsonl table rows with provenance",
5
+ "tables": [
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+ {
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+ "bytes": 913500,
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+ "category": "peptide",
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+ "dataset_id": "cycpeptmpdb",
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+ "rows": 0,
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+ "source_file": "peptide/cycpeptmpdb/CycPeptMPDB_Monomer_All.csv",
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+ "status": "skipped_existing"
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+ },
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+ "bytes": 97749,
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+ "dataset_id": "cycpeptmpdb",
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+ "category": "peptide",
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+ "dataset_id": "cycpeptmpdb",
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+ "category": "peptide",
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+ "output_file": "data/processed/peptide/cycpeptmpdb/tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2024_Otani.csv.jsonl",
893
+ "rows": 0,
894
+ "source_file": "peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2024_Otani.csv",
895
+ "status": "skipped_existing"
896
+ }
897
+ ],
898
+ "total_rows": 0
899
+ }
tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_All.csv.jsonl ADDED
The diff for this file is too large to render. See raw diff
 
tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_A.csv.jsonl ADDED
The diff for this file is too large to render. See raw diff
 
tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_C.csv.jsonl ADDED
@@ -0,0 +1,4 @@
 
 
 
 
 
1
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_D.csv.jsonl ADDED
@@ -0,0 +1,6 @@
 
 
 
 
 
 
 
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5
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_E.csv.jsonl ADDED
@@ -0,0 +1,5 @@
 
 
 
 
 
 
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4
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5
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_F.csv.jsonl ADDED
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_G.csv.jsonl ADDED
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_H.csv.jsonl ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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3
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_I.csv.jsonl ADDED
@@ -0,0 +1,8 @@
 
 
 
 
 
 
 
 
 
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5
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_K.csv.jsonl ADDED
@@ -0,0 +1,13 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
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2
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4
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5
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6
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7
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8
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9
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10
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11
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12
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_L.csv.jsonl ADDED
The diff for this file is too large to render. See raw diff
 
tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_M.csv.jsonl ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_N.csv.jsonl ADDED
@@ -0,0 +1,7 @@
 
 
 
 
 
 
 
 
1
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7
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_P.csv.jsonl ADDED
The diff for this file is too large to render. See raw diff
 
tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_Q.csv.jsonl ADDED
@@ -0,0 +1,10 @@
 
 
 
 
 
 
 
 
 
 
 
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8
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10
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_R.csv.jsonl ADDED
@@ -0,0 +1,4 @@
 
 
 
 
 
1
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2
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4
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_S.csv.jsonl ADDED
The diff for this file is too large to render. See raw diff
 
tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_T.csv.jsonl ADDED
@@ -0,0 +1,6 @@
 
 
 
 
 
 
 
1
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5
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6
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_V.csv.jsonl ADDED
@@ -0,0 +1,15 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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5
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6
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7
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8
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10
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11
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12
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13
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14
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15
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_W.csv.jsonl ADDED
@@ -0,0 +1,8 @@
 
 
 
 
 
 
 
 
 
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4
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6
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7
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8
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_X.csv.jsonl ADDED
The diff for this file is too large to render. See raw diff
 
tables/peptide_cycpeptmpdb_CycPeptMPDB_Monomer_Analog_Y.csv.jsonl ADDED
@@ -0,0 +1,11 @@
 
 
 
 
 
 
 
 
 
 
 
 
1
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2
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5
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6
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7
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8
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9
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11
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Assay_Caco2.csv.jsonl ADDED
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Assay_MDCK.csv.jsonl ADDED
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Assay_RRCK.csv.jsonl ADDED
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_11.csv.jsonl ADDED
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_12.csv.jsonl ADDED
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_13.csv.jsonl ADDED
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_14.csv.jsonl ADDED
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_15.csv.jsonl ADDED
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_2.csv.jsonl ADDED
@@ -0,0 +1,4 @@
 
 
 
 
 
1
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"1.12e-16","BCUT2D_CHGLO":"-2.663972347","BCUT2D_LOGPHI":"2.21e-16","BCUT2D_LOGPLOW":"-2.645770885","BCUT2D_MRHI":"1.320915703","BCUT2D_MRLOW":"-1.13510227","BCUT2D_MWHI":"10.60881303","BCUT2D_MWLOW":"-0.249183133","BalabanJ":"1.923415262","BertzCT":"3049.868947","CHCl3_3DPSA":"121.0","Caco2":"","Chi0":"59.91940258","Chi0n":"55.17173662","Chi0v":"20.9882332","Chi1":"34.13658379","Chi1n":"28.38430872","Chi1v":"11.80637811","Chi2n":"7.527293727","Chi2v":"8.322240349","Chi3n":"4.883636991","Chi3v":"5.657033653","Chi4n":"3.181330867","Chi4v":"3.883557144","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"208.9918954","EState_VSA10":"17.81362571","EState_VSA11":"0.0","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"20.16532066","EState_VSA9":"48.66846705","ExactMolWt":"589.2471236","FpDensityMorgan1":"1.19047619","FpDensityMorgan2":"2.0","FpDensityMorgan3":"2.833333333","FractionCSP3":"0.466666667","H2O_3DPSA":"119.0","HELM":"PEPTIDE7384{[Mono103].[Mono104]}$PEPTIDE7384,PEPTIDE7384,1:R1-2:R2$$$","HELM_URL":"PEPTIDE7384{<a 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2
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"2.5e-16","BCUT2D_CHGLO":"-2.663972354","BCUT2D_LOGPHI":"2.89e-16","BCUT2D_LOGPLOW":"-2.645769787","BCUT2D_MRHI":"1.320923182","BCUT2D_MRLOW":"-1.135102543","BCUT2D_MWHI":"10.77609836","BCUT2D_MWLOW":"-0.249183134","BalabanJ":"1.924394068","BertzCT":"3072.18884","CHCl3_3DPSA":"157.0","Caco2":"","Chi0":"60.62650936","Chi0n":"55.57998491","Chi0v":"21.39648149","Chi1":"34.6745886","Chi1n":"28.49668116","Chi1v":"12.01050226","Chi2n":"7.731417872","Chi2v":"8.526364494","Chi3n":"4.985699064","Chi3v":"5.759095726","Chi4n":"3.232361904","Chi4v":"3.93458818","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"208.6989885","EState_VSA10":"17.81362571","EState_VSA11":"0.0","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"25.27412885","EState_VSA9":"48.72890815","ExactMolWt":"605.2420382","FpDensityMorgan1":"1.23255814","FpDensityMorgan2":"2.046511628","FpDensityMorgan3":"2.860465116","FractionCSP3":"0.466666667","H2O_3DPSA":"157.0","HELM":"PEPTIDE7385{[Mono105].[Mono104]}$PEPTIDE7385,PEPTIDE7385,1:R1-2:R2$$$","HELM_URL":"PEPTIDE7385{<a 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'Mono104']","Sequence_LogP":"[3.835600000000002, 1.7937]","Sequence_TPSA":"[104.38, 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3
+ 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4
+ 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tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_4.csv.jsonl ADDED
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_5.csv.jsonl ADDED
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Length_9.csv.jsonl ADDED
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2021_Wang.csv.jsonl ADDED
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2022_Bhardwaj.csv.jsonl ADDED
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2022_Saunders.csv.jsonl ADDED
@@ -0,0 +1,11 @@
 
 
 
 
 
 
 
 
 
 
 
 
1
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{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"1.85e-17","BCUT2D_CHGLO":"-2.677187934","BCUT2D_LOGPHI":"6.51e-17","BCUT2D_LOGPLOW":"-2.841019878","BCUT2D_MRHI":"3.28e-16","BCUT2D_MRLOW":"-1.133160237","BCUT2D_MWHI":"10.14528799","BCUT2D_MWLOW":"-0.249183158","BalabanJ":"2.500618717","BertzCT":"2805.340098","CHCl3_3DPSA":"152.0","Caco2":"","Chi0":"62.93627492","Chi0n":"58.17173662","Chi0v":"19.17173662","Chi1":"34.51333188","Chi1n":"29.37048762","Chi1v":"10.08163324","Chi2n":"6.645438639","Chi2v":"6.645438639","Chi3n":"4.069207717","Chi3v":"4.069207717","Chi4n":"2.555262868","Chi4v":"2.555262868","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"199.2012824","EState_VSA10":"23.2904244","EState_VSA11":"0.0","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"10.19736362","EState_VSA9":"53.92879305","ExactMolWt":"553.3012673","FpDensityMorgan1":"1.125","FpDensityMorgan2":"1.825","FpDensityMorgan3":"2.55","FractionCSP3":"0.571428571","H2O_3DPSA":"134.0","HELM":"PEPTIDE7378{[Mono35].G.L.G}$PEPTIDE7378,PEPTIDE7378,1:R1-4:R2$$$","HELM_URL":"PEPTIDE7378{<a 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29.1]","SlogP_VSA1":"21.23925341","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"70.25235625","SlogP_VSA3":"25.55107364","SlogP_VSA4":"5.893957685","SlogP_VSA5":"123.4046097","SlogP_VSA6":"34.62924448","SlogP_VSA7":"5.647368313","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2022_Saunders","Structurally_Unique_ID":"1122","TPSA":"158.56","T_PAMPA":"","VSA_EState1":"336.8459783","VSA_EState10":"0.0","VSA_EState2":"56.85122032","VSA_EState3":"-0.991365978","VSA_EState4":"-1.934756238","VSA_EState5":"-23.90992495","VSA_EState6":"-29.28764397","VSA_EState7":"-25.20616571","VSA_EState8":"-29.86734182","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"2","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"4","fr_C_O_noCOO":"4","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"4","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"4","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"3","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.429453954"},"row_index":1,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2022_Saunders.csv"}
3
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.33e-17","BCUT2D_CHGLO":"-2.668248793","BCUT2D_LOGPHI":"9.11e-17","BCUT2D_LOGPLOW":"-2.830638293","BCUT2D_MRHI":"5.61e-16","BCUT2D_MRLOW":"-1.135124548","BCUT2D_MWHI":"10.40631188","BCUT2D_MWLOW":"-0.247861213","BalabanJ":"2.44533278","BertzCT":"2750.77552","CHCl3_3DPSA":"147.0","Caco2":"","Chi0":"60.38386868","Chi0n":"55.13277132","Chi0v":"19.13277132","Chi1":"33.34068215","Chi1n":"27.87461177","Chi1v":"10.08575739","Chi2n":"6.771107509","Chi2v":"6.771107509","Chi3n":"4.12585417","Chi3v":"4.12585417","Chi4n":"2.541500513","Chi4v":"2.541500513","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"198.2810963","EState_VSA10":"26.71420303","EState_VSA11":"0.0","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.983978521","EState_VSA9":"51.18727594","ExactMolWt":"552.2696329","FpDensityMorgan1":"1.2","FpDensityMorgan2":"2.0","FpDensityMorgan3":"2.75","FractionCSP3":"0.5","H2O_3DPSA":"136.0","HELM":"PEPTIDE7379{F.A.P.G.[Mono104]}$PEPTIDE7379,PEPTIDE7379,1:R1-5:R2$$$","HELM_URL":"PEPTIDE7379{<a 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4
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-9.17e-18","BCUT2D_CHGLO":"-2.672666945","BCUT2D_LOGPHI":"5.93e-17","BCUT2D_LOGPLOW":"-2.850731","BCUT2D_MRHI":"4.35e-16","BCUT2D_MRLOW":"-1.133138714","BCUT2D_MWHI":"10.41438613","BCUT2D_MWLOW":"-0.247861218","BalabanJ":"2.436460171","BertzCT":"2754.675654","CHCl3_3DPSA":"144.0","Caco2":"","Chi0":"60.38386868","Chi0n":"55.13277132","Chi0v":"19.9492679","Chi1":"33.34068215","Chi1n":"27.87461177","Chi1v":"10.90225397","Chi2n":"6.771107509","Chi2v":"7.566054131","Chi3n":"4.12585417","Chi3v":"4.899250832","Chi4n":"2.541500513","Chi4v":"3.24372679","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"207.8516817","EState_VSA10":"26.71420303","EState_VSA11":"0.0","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"4.983978521","EState_VSA9":"46.770125","ExactMolWt":"568.2467893","FpDensityMorgan1":"1.2","FpDensityMorgan2":"2.0","FpDensityMorgan3":"2.75","FractionCSP3":"0.5","H2O_3DPSA":"146.0","HELM":"PEPTIDE7380{F.A.[Mono102].L.G}$PEPTIDE7380,PEPTIDE7380,1:R1-5:R2$$$","HELM_URL":"PEPTIDE7380{<a 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5
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"8.09e-17","BCUT2D_CHGLO":"-2.663962041","BCUT2D_LOGPHI":"5.5e-17","BCUT2D_LOGPLOW":"-2.817852257","BCUT2D_MRHI":"1.321375908","BCUT2D_MRLOW":"-1.135100226","BCUT2D_MWHI":"10.6153824","BCUT2D_MWLOW":"-0.247856685","BalabanJ":"2.10931005","BertzCT":"2874.347351","CHCl3_3DPSA":"137.0","Caco2":"","Chi0":"58.87543251","Chi0n":"53.63277132","Chi0v":"20.4492679","Chi1":"33.1523081","Chi1n":"27.38152232","Chi1v":"11.35637811","Chi2n":"7.212035053","Chi2v":"8.006981675","Chi3n":"4.533068807","Chi3v":"5.306465469","Chi4n":"2.854534513","Chi4v":"3.556760789","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"207.9616955","EState_VSA10":"13.70135004","EState_VSA11":"9.589074368","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"9.967957042","EState_VSA9":"47.03391674","ExactMolWt":"578.2311392","FpDensityMorgan1":"1.195121951","FpDensityMorgan2":"1.975609756","FpDensityMorgan3":"2.756097561","FractionCSP3":"0.448275862","H2O_3DPSA":"135.0","HELM":"PEPTIDE7381{F.A.[Mono102].[Mono104]}$PEPTIDE7381,PEPTIDE7381,1:R1-4:R2$$$","HELM_URL":"PEPTIDE7381{<a 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55.13]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.33678588","SlogP_VSA2":"57.02923031","SlogP_VSA3":"15.96199927","SlogP_VSA4":"5.893957685","SlogP_VSA5":"131.6424807","SlogP_VSA6":"46.22457352","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2022_Saunders","Structurally_Unique_ID":"7381","TPSA":"146.53","T_PAMPA":"","VSA_EState1":"295.3535139","VSA_EState10":"-0.565288342","VSA_EState2":"64.56723615","VSA_EState3":"-7.567023808","VSA_EState4":"-5.859435221","VSA_EState5":"-18.80440593","VSA_EState6":"-27.59443103","VSA_EState7":"-20.78368829","VSA_EState8":"-18.49647748","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"2","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"4","fr_C_O_noCOO":"4","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"3","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"4","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"6","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"1","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"1","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.430963838"},"row_index":4,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2022_Saunders.csv"}
6
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"4.95e-17","BCUT2D_CHGLO":"-2.668734644","BCUT2D_LOGPHI":"6.04e-17","BCUT2D_LOGPLOW":"-2.774978052","BCUT2D_MRHI":"0.522733193","BCUT2D_MRLOW":"-1.135126662","BCUT2D_MWHI":"10.38868343","BCUT2D_MWLOW":"-0.249183145","BalabanJ":"2.160115688","BertzCT":"2925.517685","CHCl3_3DPSA":"135.0","Caco2":"","Chi0":"61.42783875","Chi0n":"56.67173662","Chi0v":"19.67173662","Chi1":"34.32495784","Chi1n":"28.87739817","Chi1v":"10.53575739","Chi2n":"7.086366183","Chi2v":"7.086366183","Chi3n":"4.476422354","Chi3v":"4.476422354","Chi4n":"2.868296868","Chi4v":"2.868296868","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"199.3112962","EState_VSA10":"22.60816289","EState_VSA11":"0.0","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"15.18134214","EState_VSA9":"51.45106768","ExactMolWt":"563.2856173","FpDensityMorgan1":"1.219512195","FpDensityMorgan2":"2.048780488","FpDensityMorgan3":"2.853658537","FractionCSP3":"0.517241379","H2O_3DPSA":"135.0","HELM":"PEPTIDE7382{[Mono35].G.[Mono104]}$PEPTIDE7382,PEPTIDE7382,1:R1-3:R2$$$","HELM_URL":"PEPTIDE7382{<a 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'Mono104']","Sequence_LogP":"[2.6872000000000007, -0.5953000000000002, 1.7937]","Sequence_TPSA":"[71.26, 29.1, 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7
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"2.19e-17","BCUT2D_CHGLO":"-2.672498862","BCUT2D_LOGPHI":"9.51e-17","BCUT2D_LOGPLOW":"-2.812511867","BCUT2D_MRHI":"0.5222795","BCUT2D_MRLOW":"-1.133140969","BCUT2D_MWHI":"10.40081259","BCUT2D_MWLOW":"-0.249183146","BalabanJ":"2.161223942","BertzCT":"2929.127325","CHCl3_3DPSA":"135.0","Caco2":"","Chi0":"61.42783875","Chi0n":"56.67173662","Chi0v":"20.4882332","Chi1":"34.32495784","Chi1n":"28.87739817","Chi1v":"11.35225397","Chi2n":"7.086366183","Chi2v":"7.881312804","Chi3n":"4.476422354","Chi3v":"5.249819016","Chi4n":"2.868296868","Chi4v":"3.570523144","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"208.8818816","EState_VSA10":"21.23740433","EState_VSA11":"0.0","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"15.18134214","EState_VSA9":"48.4046753","ExactMolWt":"579.2627737","FpDensityMorgan1":"1.268292683","FpDensityMorgan2":"2.097560976","FpDensityMorgan3":"2.902439024","FractionCSP3":"0.517241379","H2O_3DPSA":"104.0","HELM":"PEPTIDE7383{[Mono103].L.G}$PEPTIDE7383,PEPTIDE7383,1:R1-3:R2$$$","HELM_URL":"PEPTIDE7383{<a 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8
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"1.12e-16","BCUT2D_CHGLO":"-2.663972347","BCUT2D_LOGPHI":"2.21e-16","BCUT2D_LOGPLOW":"-2.645770885","BCUT2D_MRHI":"1.320915703","BCUT2D_MRLOW":"-1.13510227","BCUT2D_MWHI":"10.60881303","BCUT2D_MWLOW":"-0.249183133","BalabanJ":"1.923415262","BertzCT":"3049.868947","CHCl3_3DPSA":"121.0","Caco2":"","Chi0":"59.91940258","Chi0n":"55.17173662","Chi0v":"20.9882332","Chi1":"34.13658379","Chi1n":"28.38430872","Chi1v":"11.80637811","Chi2n":"7.527293727","Chi2v":"8.322240349","Chi3n":"4.883636991","Chi3v":"5.657033653","Chi4n":"3.181330867","Chi4v":"3.883557144","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"208.9918954","EState_VSA10":"17.81362571","EState_VSA11":"0.0","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"20.16532066","EState_VSA9":"48.66846705","ExactMolWt":"589.2471236","FpDensityMorgan1":"1.19047619","FpDensityMorgan2":"2.0","FpDensityMorgan3":"2.833333333","FractionCSP3":"0.466666667","H2O_3DPSA":"119.0","HELM":"PEPTIDE7384{[Mono103].[Mono104]}$PEPTIDE7384,PEPTIDE7384,1:R1-2:R2$$$","HELM_URL":"PEPTIDE7384{<a 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9
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"2.5e-16","BCUT2D_CHGLO":"-2.663972354","BCUT2D_LOGPHI":"2.89e-16","BCUT2D_LOGPLOW":"-2.645769787","BCUT2D_MRHI":"1.320923182","BCUT2D_MRLOW":"-1.135102543","BCUT2D_MWHI":"10.77609836","BCUT2D_MWLOW":"-0.249183134","BalabanJ":"1.924394068","BertzCT":"3072.18884","CHCl3_3DPSA":"157.0","Caco2":"","Chi0":"60.62650936","Chi0n":"55.57998491","Chi0v":"21.39648149","Chi1":"34.6745886","Chi1n":"28.49668116","Chi1v":"12.01050226","Chi2n":"7.731417872","Chi2v":"8.526364494","Chi3n":"4.985699064","Chi3v":"5.759095726","Chi4n":"3.232361904","Chi4v":"3.93458818","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"208.6989885","EState_VSA10":"17.81362571","EState_VSA11":"0.0","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"25.27412885","EState_VSA9":"48.72890815","ExactMolWt":"605.2420382","FpDensityMorgan1":"1.23255814","FpDensityMorgan2":"2.046511628","FpDensityMorgan3":"2.860465116","FractionCSP3":"0.466666667","H2O_3DPSA":"157.0","HELM":"PEPTIDE7385{[Mono105].[Mono104]}$PEPTIDE7385,PEPTIDE7385,1:R1-2:R2$$$","HELM_URL":"PEPTIDE7385{<a 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10
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"0.122077695","BCUT2D_CHGLO":"-2.622811158","BCUT2D_LOGPHI":"0.284356055","BCUT2D_LOGPLOW":"-2.613308236","BCUT2D_MRHI":"1.980867533","BCUT2D_MRLOW":"-1.081182892","BCUT2D_MWHI":"11.28295551","BCUT2D_MWLOW":"-0.247711126","BalabanJ":"1.725763627","BertzCT":"3322.452412","CHCl3_3DPSA":"116.0","Caco2":"","Chi0":"59.8835042","Chi0n":"54.67173662","Chi0v":"22.4882332","Chi1":"35.06201027","Chi1n":"28.38430872","Chi1v":"12.80637811","Chi2n":"8.152293727","Chi2v":"8.947240349","Chi3n":"5.383636991","Chi3v":"6.157033653","Chi4n":"3.493830867","Chi4v":"4.196057144","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"225.1696985","EState_VSA10":"20.55514282","EState_VSA11":"0.0","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"20.16532066","EState_VSA9":"43.18543282","ExactMolWt":"623.2314735","FpDensityMorgan1":"1.0","FpDensityMorgan2":"1.666666667","FpDensityMorgan3":"2.377777778","FractionCSP3":"0.333333333","H2O_3DPSA":"116.0","HELM":"PEPTIDE7386{[Mono103].[Mono106]}$PEPTIDE7386,PEPTIDE7386,1:R1-2:R2$$$","HELM_URL":"PEPTIDE7386{<a 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'Mono106']","Sequence_LogP":"[4.1300000000000034, 1.9903]","Sequence_TPSA":"[84.15, 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11
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{"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"9.27e-17","BCUT2D_CHGLO":"-2.680707481","BCUT2D_LOGPHI":"2.07e-16","BCUT2D_LOGPLOW":"-2.693337704","BCUT2D_MRHI":"1.025692337","BCUT2D_MRLOW":"-1.135197858","BCUT2D_MWHI":"10.45076152","BCUT2D_MWLOW":"-0.249253528","BalabanJ":"2.196126381","BertzCT":"3029.080643","CHCl3_3DPSA":"137.0","Caco2":"","Chi0":"61.91940258","Chi0n":"57.17173662","Chi0v":"20.9882332","Chi1":"34.92525893","Chi1n":"29.10791552","Chi1v":"11.58277132","Chi2n":"7.31688353","Chi2v":"8.111830152","Chi3n":"4.548226795","Chi3v":"5.321623457","Chi4n":"2.856346041","Chi4v":"3.563959808","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"209.7568315","EState_VSA10":"20.59622634","EState_VSA11":"0.0","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"20.16532066","EState_VSA9":"48.66846705","ExactMolWt":"591.2627737","FpDensityMorgan1":"1.047619048","FpDensityMorgan2":"1.80952381","FpDensityMorgan3":"2.571428571","FractionCSP3":"0.466666667","H2O_3DPSA":"133.0","HELM":"PEPTIDE7387{[Mono107].[Mono104]}$PEPTIDE7387,PEPTIDE7387,1:R1-2:R2$$$","HELM_URL":"PEPTIDE7387{<a 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odz/Et (11)","PAMPA":"-6.25","PC1":"10.83934714","PC2":"5.554812344","PEOE_VSA1":"19.45392858","PEOE_VSA10":"31.7591519","PEOE_VSA11":"8.517612152","PEOE_VSA12":"17.67217177","PEOE_VSA13":"11.81435946","PEOE_VSA14":"0.0","PEOE_VSA2":"14.89888772","PEOE_VSA3":"9.967957042","PEOE_VSA4":"0.0","PEOE_VSA5":"21.53414949","PEOE_VSA6":"64.47155412","PEOE_VSA7":"30.09721667","PEOE_VSA8":"43.2564861","PEOE_VSA9":"25.7433705","PSA":"","Permeability":"-6.25","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"5","SMILES":"CC[C@H]1N[C@@H](C(C)C)c2nc(cs2)C(=O)N[C@@H](CC(C)C)c2nc(co2)C(=O)N[C@@H](Cc2ccccc2)c2nnc1o2","SMR_VSA1":"69.26469339","SMR_VSA10":"23.15114534","SMR_VSA2":"0.0","SMR_VSA3":"36.09476072","SMR_VSA4":"11.78791537","SMR_VSA5":"77.44980516","SMR_VSA6":"0.0","SMR_VSA7":"81.43852553","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['Mono107', 'Mono104']","Sequence_LogP":"[4.279800000000003, 1.7937]","Sequence_TPSA":"[92.94, 55.13]","SlogP_VSA1":"15.92944006","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.33678588","SlogP_VSA2":"31.97968012","SlogP_VSA3":"6.372924901","SlogP_VSA4":"11.78791537","SlogP_VSA5":"166.9028485","SlogP_VSA6":"50.64172446","SlogP_VSA7":"4.235526235","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2022_Saunders","Structurally_Unique_ID":"7387","TPSA":"148.07","T_PAMPA":"","VSA_EState1":"328.7485103","VSA_EState10":"-0.688374027","VSA_EState2":"36.13237621","VSA_EState3":"-0.851254516","VSA_EState4":"-5.632694172","VSA_EState5":"-21.68255018","VSA_EState6":"-26.75945272","VSA_EState7":"-16.30828347","VSA_EState8":"-22.95827741","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"4","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"2","fr_C_O_noCOO":"2","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"4","fr_NH1":"3","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"2","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"6","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"1","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"1","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.264384607"},"row_index":10,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2022_Saunders.csv"}
tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2022_Taechalertpaisarn.csv.jsonl ADDED
The diff for this file is too large to render. See raw diff
 
tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2022_Tamura.csv.jsonl ADDED
@@ -0,0 +1,12 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"7.28e-17","BCUT2D_CHGLO":"-2.822465417","BCUT2D_LOGPHI":"9.51e-17","BCUT2D_LOGPLOW":"-2.88547776","BCUT2D_MRHI":"5.35e-16","BCUT2D_MRLOW":"-1.173894485","BCUT2D_MWHI":"10.37953905","BCUT2D_MWLOW":"-0.191663418","BalabanJ":"1.902115015","BertzCT":"4713.064052","CHCl3_3DPSA":"219.0","Caco2":"","Chi0":"91.57158493","Chi0n":"84.18533587","Chi0v":"30.81832904","Chi1":"51.14797156","Chi1n":"42.68272696","Chi1v":"17.39637057","Chi2n":"10.69213216","Chi2v":"12.30357536","Chi3n":"6.809938165","Chi3v":"8.529040596","Chi4n":"4.311719037","Chi4v":"5.760914427","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"323.2336003","EState_VSA10":"32.3740424","EState_VSA11":"23.97268592","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"10.39471309","EState_VSA9":"48.26413412","ExactMolWt":"873.3778205","FpDensityMorgan1":"1.049180328","FpDensityMorgan2":"1.836065574","FpDensityMorgan3":"2.655737705","FractionCSP3":"0.523809524","H2O_3DPSA":"216.0","HELM":"PEPTIDE7440{P.[dCha].W.R.[Mono108]}$PEPTIDE7440,PEPTIDE7440,1:R1-5:R2$$$","HELM_URL":"PEPTIDE7440{<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/W/\">W</a>.<a href=\"/monomers/R/\">R</a>.<a href=\"/monomers/Mono108/\">[Mono108]</a>}$PEPTIDE7440,PEPTIDE7440,1:R1-5:R2$$$","HallKierAlpha":"-5.43","HeavyAtomCount":"61","HeavyAtomMolWt":"818.667","ID":"7440","Ipc":"1.0499999999999999e+37","Kappa1":"12.17796472","Kappa2":"19.96291498","Kappa3":"10.91030449","LabuteASA":"439.7184669","MDCK":"","MaxAbsEStateIndex":"16.69955199","MaxAbsPartialCharge":"0.370160438","MaxEStateIndex":"16.69955199","MaxPartialCharge":"0.24846653","MinAbsEStateIndex":"0.549068024","MinAbsPartialCharge":"0.24846653","MinEStateIndex":"-6.729066981","MinPartialCharge":"-0.370160438","MolLogP":"1.53937","MolMR":"234.8037","MolWt":"874.107","Molecule_Shape":"Circle","Monomer_Length":"5","Monomer_Length_in_Main_Chain":"5","NHOHCount":"11","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"2","NumAromaticRings":"3","NumHAcceptors":"10","NumHDonors":"9","NumHeteroatoms":"19","NumRadicalElectrons":"0","NumRotatableBonds":"9","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"1","NumSaturatedRings":"2","NumValenceElectrons":"326","Original_Name_in_Source_Literature":"2p","PAMPA":"-5.55","PC1":"1.395327788","PC2":"8.814682083","PEOE_VSA1":"47.86541372","PEOE_VSA10":"41.1510718","PEOE_VSA11":"21.48981743","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"39.16193619","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"23.09867083","PEOE_VSA6":"49.99188063","PEOE_VSA7":"66.326437","PEOE_VSA8":"91.01386144","PEOE_VSA9":"22.69700842","PSA":"","Permeability":"-5.55","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"7","SMILES":"N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSC(=N2)c2cc(cs2)C[C@@H](C(N)=O)NC1=O","SMR_VSA1":"104.6108624","SMR_VSA10":"80.44794569","SMR_VSA2":"5.402308355","SMR_VSA3":"36.42597977","SMR_VSA4":"22.32579637","SMR_VSA5":"112.5824536","SMR_VSA6":"18.69867625","SMR_VSA7":"57.74515334","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['P', 'dCha', 'W', 'R', 'Mono108']","Sequence_LogP":"[0.2794999999999998, 1.7436999999999996, 1.4972999999999994, -0.9634299999999985, 0.4247999999999997]","Sequence_TPSA":"[20.31, 29.1, 44.89, 91.0, 84.55000000000001]","SlogP_VSA1":"37.98850072","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"23.09867083","SlogP_VSA2":"111.129294","SlogP_VSA3":"41.51307291","SlogP_VSA4":"11.29626604","SlogP_VSA5":"140.0466757","SlogP_VSA6":"46.73350789","SlogP_VSA7":"15.53026286","SlogP_VSA8":"10.90292493","SlogP_VSA9":"0","Source":"2022_Tamura","Structurally_Unique_ID":"7440","TPSA":"269.85","T_PAMPA":"","VSA_EState1":"493.650969","VSA_EState10":"-1.32367363","VSA_EState2":"95.30561686","VSA_EState3":"-13.49014277","VSA_EState4":"-13.22366183","VSA_EState5":"-31.3548065","VSA_EState6":"-44.62912913","VSA_EState7":"-68.9975082","VSA_EState8":"-10.43766384","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"1","fr_Ar_NH":"1","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"1","fr_NH0":"2","fr_NH1":"7","fr_NH2":"2","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"1","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"6","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"1","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"1","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"1","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"1","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"1","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.085653696"},"row_index":0,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2022_Tamura.csv"}
2
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"1.04e-16","BCUT2D_CHGLO":"-2.822465387","BCUT2D_LOGPHI":"1.38e-16","BCUT2D_LOGPLOW":"-2.885357195","BCUT2D_MRHI":"9.78e-16","BCUT2D_MRLOW":"-1.173894481","BCUT2D_MWHI":"10.38089945","BCUT2D_MWLOW":"-0.191663405","BalabanJ":"1.90190867","BertzCT":"4713.064052","CHCl3_3DPSA":"253.0","Caco2":"","Chi0":"91.57158493","Chi0n":"84.18533587","Chi0v":"30.81832904","Chi1":"51.14797156","Chi1n":"42.68272696","Chi1v":"17.39637057","Chi2n":"10.69213216","Chi2v":"12.30357536","Chi3n":"6.818091724","Chi3v":"8.316697874","Chi4n":"4.31066674","Chi4v":"5.695257536","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"323.2336003","EState_VSA10":"32.3740424","EState_VSA11":"23.97268592","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"10.39471309","EState_VSA9":"48.26413412","ExactMolWt":"873.3778205","FpDensityMorgan1":"1.049180328","FpDensityMorgan2":"1.836065574","FpDensityMorgan3":"2.655737705","FractionCSP3":"0.523809524","H2O_3DPSA":"254.0","HELM":"PEPTIDE7441{P.[dCha].W.R.[Mono109]}$PEPTIDE7441,PEPTIDE7441,1:R1-5:R2$$$","HELM_URL":"PEPTIDE7441{<a 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href=\"/monomers/Mono109/\">[Mono109]</a>}$PEPTIDE7441,PEPTIDE7441,1:R1-5:R2$$$","HallKierAlpha":"-5.43","HeavyAtomCount":"61","HeavyAtomMolWt":"818.667","ID":"7441","Ipc":"3.78e+37","Kappa1":"12.17796472","Kappa2":"19.96291498","Kappa3":"10.91030449","LabuteASA":"439.7184669","MDCK":"","MaxAbsEStateIndex":"16.69955199","MaxAbsPartialCharge":"0.370160438","MaxEStateIndex":"16.69955199","MaxPartialCharge":"0.248465887","MinAbsEStateIndex":"0.657562651","MinAbsPartialCharge":"0.248465887","MinEStateIndex":"-6.732699295","MinPartialCharge":"-0.370160438","MolLogP":"1.53937","MolMR":"234.8037","MolWt":"874.107","Molecule_Shape":"Circle","Monomer_Length":"5","Monomer_Length_in_Main_Chain":"5","NHOHCount":"11","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"2","NumAromaticRings":"3","NumHAcceptors":"10","NumHDonors":"9","NumHeteroatoms":"19","NumRadicalElectrons":"0","NumRotatableBonds":"9","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"1","NumSaturatedRings":"2","NumValenceElectrons":"326","Original_Name_in_Source_Literature":"3p","PAMPA":"-5.41","PC1":"1.465821663","PC2":"8.808198825","PEOE_VSA1":"47.86541372","PEOE_VSA10":"36.10735481","PEOE_VSA11":"21.48981743","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"39.16193619","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"23.09867083","PEOE_VSA6":"49.99188063","PEOE_VSA7":"55.4068711","PEOE_VSA8":"106.8105745","PEOE_VSA9":"22.86357822","PSA":"","Permeability":"-5.41","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"7","SMILES":"N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSC(=N2)c2csc(c2)C[C@@H](C(N)=O)NC1=O","SMR_VSA1":"104.6108624","SMR_VSA10":"80.44794569","SMR_VSA2":"5.402308355","SMR_VSA3":"36.42597977","SMR_VSA4":"22.32579637","SMR_VSA5":"112.5824536","SMR_VSA6":"18.69867625","SMR_VSA7":"57.74515334","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['P', 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84.55000000000001]","SlogP_VSA1":"37.98850072","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"23.09867083","SlogP_VSA2":"111.129294","SlogP_VSA3":"41.51307291","SlogP_VSA4":"11.29626604","SlogP_VSA5":"140.0466757","SlogP_VSA6":"46.73350789","SlogP_VSA7":"15.53026286","SlogP_VSA8":"10.90292493","SlogP_VSA9":"0","Source":"2022_Tamura","Structurally_Unique_ID":"7441","TPSA":"269.85","T_PAMPA":"","VSA_EState1":"493.6389425","VSA_EState10":"-1.529769862","VSA_EState2":"94.75608137","VSA_EState3":"-13.3450512","VSA_EState4":"-12.71956179","VSA_EState5":"-31.33206244","VSA_EState6":"-44.60271558","VSA_EState7":"-68.9246102","VSA_EState8":"-10.44125277","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"1","fr_Ar_NH":"1","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"1","fr_NH0":"2","fr_NH1":"7","fr_NH2":"2","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"1","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"6","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"1","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"1","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"1","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"1","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"1","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.085653696"},"row_index":1,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2022_Tamura.csv"}
3
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"2.84e-17","BCUT2D_CHGLO":"-2.822465464","BCUT2D_LOGPHI":"1.47e-16","BCUT2D_LOGPLOW":"-2.885543588","BCUT2D_MRHI":"5.33e-16","BCUT2D_MRLOW":"-1.173894633","BCUT2D_MWHI":"10.24889635","BCUT2D_MWLOW":"-0.191663781","BalabanJ":"1.933603296","BertzCT":"4872.369817","CHCl3_3DPSA":"241.0","Caco2":"","Chi0":"94.01917869","Chi0n":"86.77708758","Chi0v":"30.59358416","Chi1":"52.48617552","Chi1n":"44.02447867","Chi1v":"16.9216257","Chi2n":"10.90888387","Chi2v":"11.70383049","Chi3n":"6.96087447","Chi3v":"7.745046112","Chi4n":"4.414201896","Chi4v":"5.081559606","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"325.3542604","EState_VSA10":"32.3740424","EState_VSA11":"23.97268592","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"10.39471309","EState_VSA9":"51.00565123","ExactMolWt":"867.4213995","FpDensityMorgan1":"1.0","FpDensityMorgan2":"1.790322581","FpDensityMorgan3":"2.612903226","FractionCSP3":"0.5","H2O_3DPSA":"246.0","HELM":"PEPTIDE7442{P.[dCha].W.R.[Mono110]}$PEPTIDE7442,PEPTIDE7442,1:R1-5:R2$$$","HELM_URL":"PEPTIDE7442{<a 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href=\"/monomers/Mono110/\">[Mono110]</a>}$PEPTIDE7442,PEPTIDE7442,1:R1-5:R2$$$","HallKierAlpha":"-5.91","HeavyAtomCount":"62","HeavyAtomMolWt":"810.622","ID":"7442","Ipc":"2.1500000000000002e+38","Kappa1":"12.00273988","Kappa2":"20.30714255","Kappa3":"10.93241695","LabuteASA":"444.8880447","MDCK":"","MaxAbsEStateIndex":"16.74684203","MaxAbsPartialCharge":"0.370160438","MaxEStateIndex":"16.74684203","MaxPartialCharge":"0.248465882","MinAbsEStateIndex":"0.679124184","MinAbsPartialCharge":"0.248465882","MinEStateIndex":"-6.775329373","MinPartialCharge":"-0.370160438","MolLogP":"1.47787","MolMR":"236.9267","MolWt":"868.078","Molecule_Shape":"Circle","Monomer_Length":"5","Monomer_Length_in_Main_Chain":"5","NHOHCount":"11","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"1","NumAromaticRings":"3","NumHAcceptors":"9","NumHDonors":"9","NumHeteroatoms":"18","NumRadicalElectrons":"0","NumRotatableBonds":"9","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"1","NumSaturatedRings":"2","NumValenceElectrons":"330","Original_Name_in_Source_Literature":"4p","PAMPA":"-5.43","PC1":"1.295246547","PC2":"8.109010288","PEOE_VSA1":"47.86541372","PEOE_VSA10":"36.10735481","PEOE_VSA11":"21.48981743","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"39.16193619","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"11.76188495","PEOE_VSA6":"68.11913675","PEOE_VSA7":"60.97032259","PEOE_VSA8":"96.57731293","PEOE_VSA9":"25.60509533","PSA":"","Permeability":"-5.43","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"7","SMILES":"N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSC(=N2)c2cccc(c2)C[C@@H](C(N)=O)NC1=O","SMR_VSA1":"107.3523795","SMR_VSA10":"69.11115981","SMR_VSA2":"5.402308355","SMR_VSA3":"36.42597977","SMR_VSA4":"22.32579637","SMR_VSA5":"112.5824536","SMR_VSA6":"18.69867625","SMR_VSA7":"71.20259935","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['P', 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84.55000000000001]","SlogP_VSA1":"37.98850072","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.76188495","SlogP_VSA2":"111.129294","SlogP_VSA3":"41.51307291","SlogP_VSA4":"11.29626604","SlogP_VSA5":"143.4744971","SlogP_VSA6":"59.5046496","SlogP_VSA7":"15.53026286","SlogP_VSA8":"10.90292493","SlogP_VSA9":"0","Source":"2022_Tamura","Structurally_Unique_ID":"7442","TPSA":"269.85","T_PAMPA":"","VSA_EState1":"512.8061631","VSA_EState10":"-0.950851826","VSA_EState2":"97.17729194","VSA_EState3":"-12.26098622","VSA_EState4":"-15.80576415","VSA_EState5":"-31.86918049","VSA_EState6":"-51.76509492","VSA_EState7":"-69.76531594","VSA_EState8":"-10.5662615","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"1","fr_Ar_NH":"1","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"1","fr_NH0":"2","fr_NH1":"7","fr_NH2":"2","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"1","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"6","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"1","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"1","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"1","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"1","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.085553501"},"row_index":2,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2022_Tamura.csv"}
4
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"3.34e-17","BCUT2D_CHGLO":"-2.822465455","BCUT2D_LOGPHI":"1.38e-16","BCUT2D_LOGPLOW":"-2.885548769","BCUT2D_MRHI":"1.09e-15","BCUT2D_MRLOW":"-1.173894587","BCUT2D_MWHI":"10.37894977","BCUT2D_MWLOW":"-0.191663623","BalabanJ":"1.922558362","BertzCT":"4817.085038","CHCl3_3DPSA":"261.0","Caco2":"","Chi0":"93.1489352","Chi0n":"85.72430118","Chi0v":"30.54079776","Chi1":"52.05865516","Chi1n":"43.47169226","Chi1v":"16.86883929","Chi2n":"10.86929406","Chi2v":"11.66424068","Chi3n":"6.921284666","Chi3v":"7.705456308","Chi4n":"4.382164099","Chi4v":"5.044134319","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"319.5727947","EState_VSA10":"32.3740424","EState_VSA11":"23.97268592","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"15.37869161","EState_VSA9":"49.63489268","ExactMolWt":"868.4166485","FpDensityMorgan1":"1.032258065","FpDensityMorgan2":"1.822580645","FpDensityMorgan3":"2.64516129","FractionCSP3":"0.511627907","H2O_3DPSA":"269.0","HELM":"PEPTIDE7443{P.[dCha].W.R.[Mono111]}$PEPTIDE7443,PEPTIDE7443,1:R1-5:R2$$$","HELM_URL":"PEPTIDE7443{<a 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97.44]","SlogP_VSA1":"37.98850072","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.76188495","SlogP_VSA2":"116.1132725","SlogP_VSA3":"41.51307291","SlogP_VSA4":"11.29626604","SlogP_VSA5":"142.1037385","SlogP_VSA6":"53.7231839","SlogP_VSA7":"15.53026286","SlogP_VSA8":"10.90292493","SlogP_VSA9":"0","Source":"2022_Tamura","Structurally_Unique_ID":"7443","TPSA":"282.74","T_PAMPA":"","VSA_EState1":"503.0342841","VSA_EState10":"-0.916222196","VSA_EState2":"100.1926978","VSA_EState3":"-12.13636293","VSA_EState4":"-15.60349331","VSA_EState5":"-31.73191721","VSA_EState6":"-45.40857433","VSA_EState7":"-73.5668785","VSA_EState8":"-10.53020002","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"2","fr_Ar_NH":"1","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"1","fr_NH0":"3","fr_NH1":"7","fr_NH2":"2","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"1","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"6","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"1","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"1","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"1","fr_prisulfonamd":"0","fr_pyridine":"1","fr_quatN":"0","fr_sulfide":"1","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.083158865"},"row_index":3,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2022_Tamura.csv"}
5
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-8.41e-18","BCUT2D_CHGLO":"-2.822465045","BCUT2D_LOGPHI":"5.44e-17","BCUT2D_LOGPLOW":"-2.883961763","BCUT2D_MRHI":"1.87e-16","BCUT2D_MRLOW":"-1.173894266","BCUT2D_MWHI":"10.20364953","BCUT2D_MWLOW":"-0.191662979","BalabanJ":"2.102219867","BertzCT":"4236.440799","CHCl3_3DPSA":"237.0","Caco2":"","Chi0":"86.55507707","Chi0n":"79.77708758","Chi0v":"27.59358416","Chi1":"47.84344111","Chi1n":"40.27447867","Chi1v":"15.1716257","Chi2n":"9.658883866","Chi2v":"10.45383049","Chi3n":"6.103941734","Chi3v":"6.786051303","Chi4n":"3.830439234","Chi4v":"4.441378418","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"290.0576826","EState_VSA10":"29.59144176","EState_VSA11":"23.97268592","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"10.39471309","EState_VSA9":"48.30521764","ExactMolWt":"791.3900994","FpDensityMorgan1":"1.053571429","FpDensityMorgan2":"1.821428571","FpDensityMorgan3":"2.625","FractionCSP3":"0.578947368","H2O_3DPSA":"237.0","HELM":"PEPTIDE7444{P.[dCha].W.R.[Mono112]}$PEPTIDE7444,PEPTIDE7444,1:R1-5:R2$$$","HELM_URL":"PEPTIDE7444{<a 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href=\"/monomers/Mono112/\">[Mono112]</a>}$PEPTIDE7444,PEPTIDE7444,1:R1-5:R2$$$","HallKierAlpha":"-5.13","HeavyAtomCount":"56","HeavyAtomMolWt":"738.556","ID":"7444","Ipc":"1.92e+33","Kappa1":"10.67392208","Kappa2":"18.67053133","Kappa3":"10.18278697","LabuteASA":"404.2110684","MDCK":"","MaxAbsEStateIndex":"16.51138138","MaxAbsPartialCharge":"0.370160438","MaxEStateIndex":"16.51138138","MaxPartialCharge":"0.24844981","MinAbsEStateIndex":"0.639784932","MinAbsPartialCharge":"0.24844981","MinEStateIndex":"-6.672517936","MinPartialCharge":"-0.370160438","MolLogP":"0.27717","MolMR":"212.2957","MolWt":"791.98","Molecule_Shape":"Circle","Monomer_Length":"5","Monomer_Length_in_Main_Chain":"5","NHOHCount":"11","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"3","NumAliphaticRings":"4","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"1","NumAromaticRings":"2","NumHAcceptors":"9","NumHDonors":"9","NumHeteroatoms":"18","NumRadicalElectrons":"0","NumRotatableBonds":"9","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"1","NumSaturatedRings":"2","NumValenceElectrons":"302","Original_Name_in_Source_Literature":"6p","PAMPA":"-6.39","PC1":"1.878438327","PC2":"6.733753629","PEOE_VSA1":"47.86541372","PEOE_VSA10":"36.10735481","PEOE_VSA11":"21.48981743","PEOE_VSA12":"35.44307838","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"39.16193619","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"11.76188495","PEOE_VSA6":"49.99188063","PEOE_VSA7":"49.36445239","PEOE_VSA8":"91.01386144","PEOE_VSA9":"20.1220611","PSA":"","Permeability":"-6.39","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"6","SMILES":"N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSC(=N2)C[C@@H](C(N)=O)NC1=O","SMR_VSA1":"101.8693453","SMR_VSA10":"69.11115981","SMR_VSA2":"5.402308355","SMR_VSA3":"36.42597977","SMR_VSA4":"22.32579637","SMR_VSA5":"112.5824536","SMR_VSA6":"18.69867625","SMR_VSA7":"35.90602153","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['P', 'dCha', 'W', 'R', 'Mono112']","Sequence_LogP":"[0.2794999999999998, 1.7436999999999996, 1.4972999999999994, -0.9634299999999985, -0.8374000000000001]","Sequence_TPSA":"[20.31, 29.1, 44.89, 91.0, 84.55000000000001]","SlogP_VSA1":"37.98850072","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.76188495","SlogP_VSA2":"111.129294","SlogP_VSA3":"35.14014801","SlogP_VSA4":"11.29626604","SlogP_VSA5":"133.2374848","SlogP_VSA6":"35.33497477","SlogP_VSA7":"15.53026286","SlogP_VSA8":"10.90292493","SlogP_VSA9":"0","Source":"2022_Tamura","Structurally_Unique_ID":"7444","TPSA":"269.85","T_PAMPA":"","VSA_EState1":"470.805538","VSA_EState10":"-1.305365724","VSA_EState2":"95.32431396","VSA_EState3":"-12.62931813","VSA_EState4":"-11.43768091","VSA_EState5":"-31.54735863","VSA_EState6":"-42.8640906","VSA_EState7":"-68.86025582","VSA_EState8":"-10.48578216","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"1","fr_Ar_NH":"1","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"1","fr_NH0":"2","fr_NH1":"7","fr_NH2":"2","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"1","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"3","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"1","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"1","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"1","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"1","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.095774163"},"row_index":4,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2022_Tamura.csv"}
6
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"4.13e-18","BCUT2D_CHGLO":"-2.822476765","BCUT2D_LOGPHI":"-3.45e-17","BCUT2D_LOGPLOW":"-2.887659017","BCUT2D_MRHI":"1.46e-16","BCUT2D_MRLOW":"-1.173894838","BCUT2D_MWHI":"2.68e-15","BCUT2D_MWLOW":"-0.245128786","BalabanJ":"2.43727191","BertzCT":"4344.37766","CHCl3_3DPSA":"271.0","Caco2":"","Chi0":"91.21821378","Chi0n":"84.27708758","Chi0v":"27.27708758","Chi1":"49.84654675","Chi1n":"42.26756812","Chi1v":"14.40100497","Chi2n":"9.57975972","Chi2v":"9.57975972","Chi3n":"5.922061532","Chi3v":"5.922061532","Chi4n":"3.630329557","Chi4v":"3.630329557","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"291.9889339","EState_VSA10":"30.27370328","EState_VSA11":"23.97268592","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.402308355","EState_VSA9":"57.94161106","ExactMolWt":"791.4442432","FpDensityMorgan1":"1.0","FpDensityMorgan2":"1.754385965","FpDensityMorgan3":"2.526315789","FractionCSP3":"0.58974359","H2O_3DPSA":"272.0","HELM":"PEPTIDE7445{P.[dCha].W.R.[Glu_NH2].A}$PEPTIDE7445,PEPTIDE7445,1:R1-6:R2$$$","HELM_URL":"PEPTIDE7445{<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/W/\">W</a>.<a href=\"/monomers/R/\">R</a>.<a href=\"/monomers/Glu_NH2/\">[Glu_NH2]</a>.<a href=\"/monomers/A/\">A</a>}$PEPTIDE7445,PEPTIDE7445,1:R1-6:R2$$$","HallKierAlpha":"-5.68","HeavyAtomCount":"57","HeavyAtomMolWt":"734.499","ID":"7445","Ipc":"4.46e+35","Kappa1":"10.30039129","Kappa2":"19.95452576","Kappa3":"11.67399322","LabuteASA":"411.9527321","MDCK":"","MaxAbsEStateIndex":"16.57533871","MaxAbsPartialCharge":"0.370160438","MaxEStateIndex":"16.57533871","MaxPartialCharge":"0.245040833","MinAbsEStateIndex":"0.707639035","MinAbsPartialCharge":"0.245040833","MinEStateIndex":"-6.851867216","MinPartialCharge":"-0.370160438","MolLogP":"-0.34193","MolMR":"210.8364","MolWt":"791.955","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"12","NOCount":"18","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"2","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"1","NumAromaticRings":"2","NumHAcceptors":"8","NumHDonors":"10","NumHeteroatoms":"18","NumRadicalElectrons":"0","NumRotatableBonds":"10","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"2","NumSaturatedRings":"3","NumValenceElectrons":"310","Original_Name_in_Source_Literature":"10p","PAMPA":"-6.96","PC1":"1.127064093","PC2":"4.814737021","PEOE_VSA1":"53.17522707","PEOE_VSA10":"36.10735481","PEOE_VSA11":"22.90165951","PEOE_VSA12":"41.35025811","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.96406864","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"49.99188063","PEOE_VSA7":"62.58926941","PEOE_VSA8":"89.42118022","PEOE_VSA9":"15.07834412","PSA":"","Permeability":"-6.96","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"5","SMILES":"C[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O","SMR_VSA1":"112.1880003","SMR_VSA10":"58.21273761","SMR_VSA2":"5.402308355","SMR_VSA3":"41.73579312","SMR_VSA4":"17.33339164","SMR_VSA5":"125.8072706","SMR_VSA6":"12.99371937","SMR_VSA7":"35.90602153","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['P', 'dCha', 'W', 'R', 'Glu_NH2', 'A']","Sequence_LogP":"[0.2794999999999998, 1.7436999999999996, 1.4972999999999994, -0.9634299999999985, -0.9612, -0.2068000000000003]","Sequence_TPSA":"[20.31, 29.1, 44.89, 91.0, 72.19, 29.1]","SlogP_VSA1":"43.29831407","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"106.2877999","SlogP_VSA3":"39.93468519","SlogP_VSA4":"11.29626604","SlogP_VSA5":"150.5745775","SlogP_VSA6":"30.34257004","SlogP_VSA7":"16.94210494","SlogP_VSA8":"10.90292493","SlogP_VSA9":"0","Source":"2022_Tamura","Structurally_Unique_ID":"7445","TPSA":"286.59","T_PAMPA":"","VSA_EState1":"502.3815381","VSA_EState10":"0.0","VSA_EState2":"106.9291004","VSA_EState3":"-13.30522887","VSA_EState4":"-7.256143652","VSA_EState5":"-37.26856333","VSA_EState6":"-45.39254285","VSA_EState7":"-77.28251821","VSA_EState8":"-16.38897491","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"1","fr_Ar_NH":"1","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"8","fr_NH2":"2","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"1","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"7","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"1","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"1","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"1","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.09020639"},"row_index":5,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2022_Tamura.csv"}
7
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-5.41e-18","BCUT2D_CHGLO":"-2.822477762","BCUT2D_LOGPHI":"-9.38e-18","BCUT2D_LOGPLOW":"-2.888249334","BCUT2D_MRHI":"5.34e-17","BCUT2D_MRLOW":"-1.173894958","BCUT2D_MWHI":"10.10329088","BCUT2D_MWLOW":"-0.19166473","BalabanJ":"2.194790977","BertzCT":"4958.639934","CHCl3_3DPSA":"267.0","Caco2":"","Chi0":"98.6823154","Chi0n":"91.27708758","Chi0v":"30.27708758","Chi1":"54.52197323","Chi1n":"46.01756812","Chi1v":"16.15100497","Chi2n":"10.70475972","Chi2v":"10.70475972","Chi3n":"6.665463232","Chi3v":"6.665463232","Chi4n":"4.142648474","Chi4v":"4.142648474","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"327.2855117","EState_VSA10":"31.00328384","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.402308355","EState_VSA9":"57.90052754","ExactMolWt":"867.4755433","FpDensityMorgan1":"0.857142857","FpDensityMorgan2":"1.587301587","FpDensityMorgan3":"2.365079365","FractionCSP3":"0.511111111","H2O_3DPSA":"264.0","HELM":"PEPTIDE7446{P.[dCha].W.R.[Glu_NH2].F}$PEPTIDE7446,PEPTIDE7446,1:R1-6:R2$$$","HELM_URL":"PEPTIDE7446{<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/W/\">W</a>.<a href=\"/monomers/R/\">R</a>.<a href=\"/monomers/Glu_NH2/\">[Glu_NH2]</a>.<a href=\"/monomers/F/\">F</a>}$PEPTIDE7446,PEPTIDE7446,1:R1-6:R2$$$","HallKierAlpha":"-6.46","HeavyAtomCount":"63","HeavyAtomMolWt":"806.565","ID":"7446","Ipc":"2.34e+41","Kappa1":"11.61480179","Kappa2":"22.05984014","Kappa3":"12.79679842","LabuteASA":"452.6297083","MDCK":"","MaxAbsEStateIndex":"16.82025394","MaxAbsPartialCharge":"0.370160438","MaxEStateIndex":"16.82025394","MaxPartialCharge":"0.245674101","MinAbsEStateIndex":"0.73196944","MinAbsPartialCharge":"0.245674101","MinEStateIndex":"-6.965085011","MinPartialCharge":"-0.370160438","MolLogP":"0.88087","MolMR":"235.3084","MolWt":"868.053","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"12","NOCount":"18","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"2","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"1","NumAromaticRings":"3","NumHAcceptors":"8","NumHDonors":"10","NumHeteroatoms":"18","NumRadicalElectrons":"0","NumRotatableBonds":"11","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"2","NumSaturatedRings":"3","NumValenceElectrons":"338","Original_Name_in_Source_Literature":"11p","PAMPA":"-6.57","PC1":"0.881429596","PC2":"7.442634034","PEOE_VSA1":"53.17522707","PEOE_VSA10":"36.10735481","PEOE_VSA11":"22.90165951","PEOE_VSA12":"41.35025811","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.96406864","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"80.20397417","PEOE_VSA7":"61.30082878","PEOE_VSA8":"94.42334657","PEOE_VSA9":"21.9321369","PSA":"","Permeability":"-6.57","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"6","SMILES":"N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CC[C@@H](C(N)=O)NC1=O","SMR_VSA1":"117.6710345","SMR_VSA10":"58.21273761","SMR_VSA2":"5.402308355","SMR_VSA3":"41.73579312","SMR_VSA4":"17.33339164","SMR_VSA5":"125.3283034","SMR_VSA6":"12.99371937","SMR_VSA7":"71.68156656","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['P', 'dCha', 'W', 'R', 'Glu_NH2', 'F']","Sequence_LogP":"[0.2794999999999998, 1.7436999999999996, 1.4972999999999994, -0.9634299999999985, -0.9612, 1.0159999999999998]","Sequence_TPSA":"[20.31, 29.1, 44.89, 91.0, 72.19, 29.1]","SlogP_VSA1":"43.29831407","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"106.2877999","SlogP_VSA3":"46.30761009","SlogP_VSA4":"11.29626604","SlogP_VSA5":"154.7691711","SlogP_VSA6":"60.55466358","SlogP_VSA7":"16.94210494","SlogP_VSA8":"10.90292493","SlogP_VSA9":"0","Source":"2022_Tamura","Structurally_Unique_ID":"7446","TPSA":"286.59","T_PAMPA":"","VSA_EState1":"546.3925542","VSA_EState10":"0.0","VSA_EState2":"109.7565822","VSA_EState3":"-13.63362097","VSA_EState4":"-9.967552853","VSA_EState5":"-38.07532808","VSA_EState6":"-56.59357495","VSA_EState7":"-84.31754167","VSA_EState8":"-11.14485126","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"1","fr_Ar_NH":"1","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"8","fr_NH2":"2","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"1","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"7","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"1","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"1","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"1","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.074303701"},"row_index":6,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2022_Tamura.csv"}
8
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"2.69e-17","BCUT2D_CHGLO":"-2.822477699","BCUT2D_LOGPHI":"1.02e-16","BCUT2D_LOGPLOW":"-2.888237277","BCUT2D_MRHI":"4.08e-16","BCUT2D_MRLOW":"-1.173895134","BCUT2D_MWHI":"10.19133442","BCUT2D_MWLOW":"-0.191665079","BalabanJ":"1.984843367","BertzCT":"5469.816471","CHCl3_3DPSA":"251.0","Caco2":"","Chi0":"102.9917165","Chi0n":"95.27708758","Chi0v":"32.27708758","Chi1":"57.34334044","Chi1n":"48.26756812","Chi1v":"17.40100497","Chi2n":"11.70475972","Chi2v":"11.70475972","Chi3n":"7.477963232","Chi3v":"7.477963232","Chi4n":"4.736398474","Chi4v":"4.736398474","Detection_Limit_1":"0 (x 10^-6 cm/s) is the value described in the original paper (permeability was set to -10 by CycPeptMPDB)","Detection_Limit_2":"","EPSA":"","EState_VSA1":"350.1427976","EState_VSA10":"43.38119437","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.402308355","EState_VSA9":"48.26413412","ExactMolWt":"917.4911934","FpDensityMorgan1":"0.805970149","FpDensityMorgan2":"1.52238806","FpDensityMorgan3":"2.328358209","FractionCSP3":"0.469387755","H2O_3DPSA":"252.0","HELM":"PEPTIDE7447{P.[dCha].W.R.[Glu_NH2].[1-Nal]}$PEPTIDE7447,PEPTIDE7447,1:R1-6:R2$$$","HELM_URL":"PEPTIDE7447{<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/W/\">W</a>.<a href=\"/monomers/R/\">R</a>.<a href=\"/monomers/Glu_NH2/\">[Glu_NH2]</a>.<a href=\"/monomers/1-Nal/\">[1-Nal]</a>}$PEPTIDE7447,PEPTIDE7447,1:R1-6:R2$$$","HallKierAlpha":"-6.98","HeavyAtomCount":"67","HeavyAtomMolWt":"854.609","ID":"7447","Ipc":"7.36e+43","Kappa1":"12.55973066","Kappa2":"22.47574833","Kappa3":"12.47585094","LabuteASA":"478.1213139","MDCK":"","MaxAbsEStateIndex":"16.94369355","MaxAbsPartialCharge":"0.370160438","MaxEStateIndex":"16.94369355","MaxPartialCharge":"0.245674499","MinAbsEStateIndex":"0.74080404","MinAbsPartialCharge":"0.245674499","MinEStateIndex":"-7.009300673","MinPartialCharge":"-0.370160438","MolLogP":"2.03407","MolMR":"252.8144","MolWt":"918.113","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"12","NOCount":"18","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"2","NumAliphaticRings":"3","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"1","NumAromaticRings":"4","NumHAcceptors":"8","NumHDonors":"10","NumHeteroatoms":"18","NumRadicalElectrons":"0","NumRotatableBonds":"11","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"2","NumSaturatedRings":"3","NumValenceElectrons":"356","Original_Name_in_Source_Literature":"12p","PAMPA":"-10.0","PC1":"0.328887787","PC2":"8.742572142","PEOE_VSA1":"53.17522707","PEOE_VSA10":"36.10735481","PEOE_VSA11":"22.90165951","PEOE_VSA12":"41.35025811","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.96406864","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"92.28881158","PEOE_VSA7":"72.07327721","PEOE_VSA8":"94.42334657","PEOE_VSA9":"24.67365401","PSA":"","Permeability":"-10.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"7","SMILES":"N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc3ccccc23)NC(=O)CC[C@@H](C(N)=O)NC1=O","SMR_VSA1":"120.4125516","SMR_VSA10":"68.98518604","SMR_VSA2":"5.402308355","SMR_VSA3":"41.73579312","SMR_VSA4":"17.33339164","SMR_VSA5":"125.3283034","SMR_VSA6":"12.99371937","SMR_VSA7":"83.76640398","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['P', 'dCha', 'W', 'R', 'Glu_NH2', '1-Nal']","Sequence_LogP":"[0.2794999999999998, 1.7436999999999996, 1.4972999999999994, -0.9634299999999985, -0.9612, 2.1692]","Sequence_TPSA":"[20.31, 29.1, 44.89, 91.0, 72.19, 29.1]","SlogP_VSA1":"43.29831407","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"106.2877999","SlogP_VSA3":"46.30761009","SlogP_VSA4":"11.29626604","SlogP_VSA5":"157.5106882","SlogP_VSA6":"72.639501","SlogP_VSA7":"16.94210494","SlogP_VSA8":"21.67537336","SlogP_VSA9":"0","Source":"2022_Tamura","Structurally_Unique_ID":"7447","TPSA":"286.59","T_PAMPA":"","VSA_EState1":"569.811289","VSA_EState10":"0.0","VSA_EState2":"111.0618506","VSA_EState3":"-17.39308413","VSA_EState4":"-10.01046746","VSA_EState5":"-38.35986418","VSA_EState6":"-59.82498507","VSA_EState7":"-84.96350643","VSA_EState8":"-11.23789903","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"1","fr_Ar_NH":"1","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"8","fr_NH2":"2","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"1","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"7","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"3","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"1","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"1","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"1","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.05979152"},"row_index":7,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2022_Tamura.csv"}
9
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"6.17e-18","BCUT2D_CHGLO":"-2.822473647","BCUT2D_LOGPHI":"2.21e-17","BCUT2D_LOGPLOW":"-2.886755324","BCUT2D_MRHI":"2.17e-16","BCUT2D_MRLOW":"-1.17389489","BCUT2D_MWHI":"9.997497962","BCUT2D_MWLOW":"-0.245135101","BalabanJ":"2.422300042","BertzCT":"4371.693225","CHCl3_3DPSA":"262.0","Caco2":"","Chi0":"91.92532056","Chi0n":"84.68533587","Chi0v":"28.50183246","Chi1":"50.30365353","Chi1n":"42.42581641","Chi1v":"15.37574984","Chi2n":"9.635945938","Chi2v":"10.24831837","Chi3n":"5.920273966","Chi3v":"6.492367703","Chi4n":"3.615100841","Chi4v":"4.028713979","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"302.4148828","EState_VSA10":"28.90294472","EState_VSA11":"23.97268592","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.402308355","EState_VSA9":"59.31236961","ExactMolWt":"823.4163142","FpDensityMorgan1":"1.034482759","FpDensityMorgan2":"1.793103448","FpDensityMorgan3":"2.568965517","FractionCSP3":"0.58974359","H2O_3DPSA":"267.0","HELM":"PEPTIDE7448{P.[dCha].W.R.[Cys(EtO2H)_NH2].A}$PEPTIDE7448,PEPTIDE7448,1:R1-6:R2$$$","HELM_URL":"PEPTIDE7448{<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/W/\">W</a>.<a href=\"/monomers/R/\">R</a>.<a href=\"/monomers/Cys(EtO2H)_NH2/\">[Cys(EtO2H)_NH2]</a>.<a href=\"/monomers/A/\">A</a>}$PEPTIDE7448,PEPTIDE7448,1:R1-6:R2$$$","HallKierAlpha":"-5.33","HeavyAtomCount":"58","HeavyAtomMolWt":"766.566","ID":"7448","Ipc":"1.41e+35","Kappa1":"10.8829973","Kappa2":"20.90020933","Kappa3":"12.09354367","LabuteASA":"422.0758421","MDCK":"","MaxAbsEStateIndex":"16.61121834","MaxAbsPartialCharge":"0.370160438","MaxEStateIndex":"16.61121834","MaxPartialCharge":"0.245041379","MinAbsEStateIndex":"0.70084683","MinAbsPartialCharge":"0.245041379","MinEStateIndex":"-6.856688153","MinPartialCharge":"-0.370160438","MolLogP":"-0.38893","MolMR":"218.9274","MolWt":"824.022","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"12","NOCount":"18","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"2","NumAliphaticRings":"3","NumAromaticCarbocycles":"1","NumAromaticHeterocycles":"1","NumAromaticRings":"2","NumHAcceptors":"9","NumHDonors":"10","NumHeteroatoms":"19","NumRadicalElectrons":"0","NumRotatableBonds":"10","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"2","NumSaturatedRings":"3","NumValenceElectrons":"316","Original_Name_in_Source_Literature":"13p","PAMPA":"-6.82","PC1":"1.018329531","PC2":"5.49091163","PEOE_VSA1":"53.17522707","PEOE_VSA10":"36.10735481","PEOE_VSA11":"22.90165951","PEOE_VSA12":"41.35025811","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.96406864","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"11.76188495","PEOE_VSA6":"49.99188063","PEOE_VSA7":"56.21634451","PEOE_VSA8":"88.75321221","PEOE_VSA9":"20.783301","PSA":"","Permeability":"-6.82","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"5","SMILES":"C[C@@H]1NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O","SMR_VSA1":"112.1880003","SMR_VSA10":"69.97462256","SMR_VSA2":"5.402308355","SMR_VSA3":"41.73579312","SMR_VSA4":"17.33339164","SMR_VSA5":"113.0614208","SMR_VSA6":"24.40363314","SMR_VSA7":"35.90602153","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['P', 'dCha', 'W', 'R', 'Cys(EtO2H)_NH2', 'A']","Sequence_LogP":"[0.2794999999999998, 1.7436999999999996, 1.4972999999999994, -0.9634299999999985, -1.0081999999999998, -0.2068000000000003]","Sequence_TPSA":"[20.31, 29.1, 44.89, 91.0, 72.19, 29.1]","SlogP_VSA1":"43.29831407","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.76188495","SlogP_VSA2":"117.6977136","SlogP_VSA3":"39.93468519","SlogP_VSA4":"11.29626604","SlogP_VSA5":"137.8287276","SlogP_VSA6":"30.34257004","SlogP_VSA7":"16.94210494","SlogP_VSA8":"10.90292493","SlogP_VSA9":"0","Source":"2022_Tamura","Structurally_Unique_ID":"7448","TPSA":"286.59","T_PAMPA":"","VSA_EState1":"502.6793717","VSA_EState10":"-2.00706198","VSA_EState2":"106.6468961","VSA_EState3":"-12.83441539","VSA_EState4":"-17.8669278","VSA_EState5":"-36.4271247","VSA_EState6":"-44.73005205","VSA_EState7":"-65.02036774","VSA_EState8":"-16.19031811","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"1","fr_Ar_NH":"1","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"8","fr_NH2":"2","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"1","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"7","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"1","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"1","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"1","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"1","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"1","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.088837446"},"row_index":8,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2022_Tamura.csv"}
10
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"1.8e-17","BCUT2D_CHGLO":"-2.82247457","BCUT2D_LOGPHI":"9.89e-17","BCUT2D_LOGPLOW":"-2.886817378","BCUT2D_MRHI":"3.06e-16","BCUT2D_MRLOW":"-1.173895008","BCUT2D_MWHI":"10.12505183","BCUT2D_MWLOW":"-0.191665716","BalabanJ":"2.176502979","BertzCT":"4986.416744","CHCl3_3DPSA":"256.0","Caco2":"","Chi0":"99.38942218","Chi0n":"91.68533587","Chi0v":"31.50183246","Chi1":"54.97908001","Chi1n":"46.17581641","Chi1v":"17.12574984","Chi2n":"10.76094594","Chi2v":"11.37331837","Chi3n":"6.663675665","Chi3v":"7.235769402","Chi4n":"4.127419758","Chi4v":"4.541032896","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"337.7114606","EState_VSA10":"29.59144176","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.402308355","EState_VSA9":"59.31236961","ExactMolWt":"899.4476143","FpDensityMorgan1":"0.890625","FpDensityMorgan2":"1.625","FpDensityMorgan3":"2.40625","FractionCSP3":"0.511111111","H2O_3DPSA":"239.0","HELM":"PEPTIDE7449{P.[dCha].W.R.[Cys(EtO2H)_NH2].F}$PEPTIDE7449,PEPTIDE7449,1:R1-6:R2$$$","HELM_URL":"PEPTIDE7449{<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/W/\">W</a>.<a href=\"/monomers/R/\">R</a>.<a href=\"/monomers/Cys(EtO2H)_NH2/\">[Cys(EtO2H)_NH2]</a>.<a href=\"/monomers/F/\">F</a>}$PEPTIDE7449,PEPTIDE7449,1:R1-6:R2$$$","HallKierAlpha":"-6.11","HeavyAtomCount":"64","HeavyAtomMolWt":"838.632","ID":"7449","Ipc":"4.24e+41","Kappa1":"12.20683042","Kappa2":"23.0051582","Kappa3":"13.21324918","LabuteASA":"462.7528184","MDCK":"","MaxAbsEStateIndex":"16.85613357","MaxAbsPartialCharge":"0.370160438","MaxEStateIndex":"16.85613357","MaxPartialCharge":"0.245674649","MinAbsEStateIndex":"0.725177234","MinAbsPartialCharge":"0.245674649","MinEStateIndex":"-6.969905947","MinPartialCharge":"-0.370160438","MolLogP":"0.83387","MolMR":"243.3994","MolWt":"900.12","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"12","NOCount":"18","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"2","NumAliphaticRings":"3","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"1","NumAromaticRings":"3","NumHAcceptors":"9","NumHDonors":"10","NumHeteroatoms":"19","NumRadicalElectrons":"0","NumRotatableBonds":"11","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"2","NumSaturatedRings":"3","NumValenceElectrons":"344","Original_Name_in_Source_Literature":"14p","PAMPA":"-6.4","PC1":"0.583539209","PC2":"7.731690021","PEOE_VSA1":"53.17522707","PEOE_VSA10":"36.10735481","PEOE_VSA11":"22.90165951","PEOE_VSA12":"41.35025811","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.96406864","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"11.76188495","PEOE_VSA6":"80.20397417","PEOE_VSA7":"54.92790388","PEOE_VSA8":"93.75537855","PEOE_VSA9":"27.63709378","PSA":"","Permeability":"-6.4","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"6","SMILES":"N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(N)=O)NC1=O","SMR_VSA1":"117.6710345","SMR_VSA10":"69.97462256","SMR_VSA2":"5.402308355","SMR_VSA3":"41.73579312","SMR_VSA4":"17.33339164","SMR_VSA5":"112.5824536","SMR_VSA6":"24.40363314","SMR_VSA7":"71.68156656","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['P', 'dCha', 'W', 'R', 'Cys(EtO2H)_NH2', 'F']","Sequence_LogP":"[0.2794999999999998, 1.7436999999999996, 1.4972999999999994, -0.9634299999999985, -1.0081999999999998, 1.0159999999999998]","Sequence_TPSA":"[20.31, 29.1, 44.89, 91.0, 72.19, 29.1]","SlogP_VSA1":"43.29831407","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.76188495","SlogP_VSA2":"117.6977136","SlogP_VSA3":"46.30761009","SlogP_VSA4":"11.29626604","SlogP_VSA5":"142.0233212","SlogP_VSA6":"60.55466358","SlogP_VSA7":"16.94210494","SlogP_VSA8":"10.90292493","SlogP_VSA9":"0","Source":"2022_Tamura","Structurally_Unique_ID":"7449","TPSA":"286.59","T_PAMPA":"","VSA_EState1":"546.4037277","VSA_EState10":"-2.095737976","VSA_EState2":"109.395996","VSA_EState3":"-13.15075101","VSA_EState4":"-20.81497934","VSA_EState5":"-37.21145567","VSA_EState6":"-55.64514196","VSA_EState7":"-71.57117418","VSA_EState8":"-11.0604836","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"1","fr_Ar_NH":"1","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"8","fr_NH2":"2","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"1","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"7","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"2","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"1","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"1","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"1","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"1","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.073538524"},"row_index":9,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2022_Tamura.csv"}
11
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"7.72e-17","BCUT2D_CHGLO":"-2.822474514","BCUT2D_LOGPHI":"1.56e-16","BCUT2D_LOGPLOW":"-2.886816069","BCUT2D_MRHI":"3.96e-16","BCUT2D_MRLOW":"-1.173895184","BCUT2D_MWHI":"10.25146558","BCUT2D_MWLOW":"-0.19166605","BalabanJ":"1.966350836","BertzCT":"5497.897441","CHCl3_3DPSA":"244.0","Caco2":"","Chi0":"103.6988233","Chi0n":"95.68533587","Chi0v":"33.50183246","Chi1":"57.80044722","Chi1n":"48.42581641","Chi1v":"18.37574984","Chi2n":"11.76094594","Chi2v":"12.37331837","Chi3n":"7.476175665","Chi3v":"8.048269402","Chi4n":"4.721169758","Chi4v":"5.134782896","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"360.5687465","EState_VSA10":"40.63967726","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.402308355","EState_VSA9":"51.00565123","ExactMolWt":"949.4632644","FpDensityMorgan1":"0.838235294","FpDensityMorgan2":"1.558823529","FpDensityMorgan3":"2.367647059","FractionCSP3":"0.469387755","H2O_3DPSA":"243.0","HELM":"PEPTIDE7450{P.[dCha].W.R.[Cys(EtO2H)_NH2].[1-Nal]}$PEPTIDE7450,PEPTIDE7450,1:R1-6:R2$$$","HELM_URL":"PEPTIDE7450{<a href=\"/monomers/P/\">P</a>.<a href=\"/monomers/dCha/\">[dCha]</a>.<a href=\"/monomers/W/\">W</a>.<a href=\"/monomers/R/\">R</a>.<a href=\"/monomers/Cys(EtO2H)_NH2/\">[Cys(EtO2H)_NH2]</a>.<a href=\"/monomers/1-Nal/\">[1-Nal]</a>}$PEPTIDE7450,PEPTIDE7450,1:R1-6:R2$$$","HallKierAlpha":"-6.63","HeavyAtomCount":"68","HeavyAtomMolWt":"886.676","ID":"7450","Ipc":"3.22e+44","Kappa1":"13.1596138","Kappa2":"23.39546645","Kappa3":"12.8694262","LabuteASA":"488.2444239","MDCK":"","MaxAbsEStateIndex":"16.97957318","MaxAbsPartialCharge":"0.370160438","MaxEStateIndex":"16.97957318","MaxPartialCharge":"0.245675047","MinAbsEStateIndex":"0.734011834","MinAbsPartialCharge":"0.245675047","MinEStateIndex":"-7.014121609","MinPartialCharge":"-0.370160438","MolLogP":"1.98707","MolMR":"260.9054","MolWt":"950.18","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"12","NOCount":"18","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"2","NumAliphaticRings":"3","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"1","NumAromaticRings":"4","NumHAcceptors":"9","NumHDonors":"10","NumHeteroatoms":"19","NumRadicalElectrons":"0","NumRotatableBonds":"11","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"2","NumSaturatedRings":"3","NumValenceElectrons":"362","Original_Name_in_Source_Literature":"15p","PAMPA":"-6.59","PC1":"0.034725706","PC2":"9.029755631","PEOE_VSA1":"53.17522707","PEOE_VSA10":"36.10735481","PEOE_VSA11":"22.90165951","PEOE_VSA12":"41.35025811","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.96406864","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"11.76188495","PEOE_VSA6":"92.28881158","PEOE_VSA7":"65.70035231","PEOE_VSA8":"93.75537855","PEOE_VSA9":"30.3786109","PSA":"","Permeability":"-6.59","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"7","SMILES":"N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc3ccccc23)NC(=O)CSC[C@@H](C(N)=O)NC1=O","SMR_VSA1":"120.4125516","SMR_VSA10":"80.74707098","SMR_VSA2":"5.402308355","SMR_VSA3":"41.73579312","SMR_VSA4":"17.33339164","SMR_VSA5":"112.5824536","SMR_VSA6":"24.40363314","SMR_VSA7":"83.76640398","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['P', 'dCha', 'W', 'R', 'Cys(EtO2H)_NH2', '1-Nal']","Sequence_LogP":"[0.2794999999999998, 1.7436999999999996, 1.4972999999999994, -0.9634299999999985, -1.0081999999999998, 2.1692]","Sequence_TPSA":"[20.31, 29.1, 44.89, 91.0, 72.19, 29.1]","SlogP_VSA1":"43.29831407","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.76188495","SlogP_VSA2":"117.6977136","SlogP_VSA3":"46.30761009","SlogP_VSA4":"11.29626604","SlogP_VSA5":"144.7648384","SlogP_VSA6":"72.639501","SlogP_VSA7":"16.94210494","SlogP_VSA8":"21.67537336","SlogP_VSA9":"0","Source":"2022_Tamura","Structurally_Unique_ID":"7450","TPSA":"286.59","T_PAMPA":"","VSA_EState1":"569.6913979","VSA_EState10":"-2.124207307","VSA_EState2":"110.6662849","VSA_EState3":"-16.79885775","VSA_EState4":"-20.9749901","VSA_EState5":"-37.48884546","VSA_EState6":"-58.81871247","VSA_EState7":"-72.08421355","VSA_EState8":"-11.15118955","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"1","fr_Ar_NH":"1","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"8","fr_NH2":"2","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"1","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"7","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"3","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"1","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"1","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"1","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"1","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.059304356"},"row_index":10,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2022_Tamura.csv"}
12
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"2.83e-19","BCUT2D_CHGLO":"-2.822475915","BCUT2D_LOGPHI":"4.9e-17","BCUT2D_LOGPLOW":"-2.884718479","BCUT2D_MRHI":"2.46e-16","BCUT2D_MRLOW":"-1.173895153","BCUT2D_MWHI":"10.10412515","BCUT2D_MWLOW":"-0.191665984","BalabanJ":"1.966389213","BertzCT":"5394.527974","CHCl3_3DPSA":"202.0","Caco2":"","Chi0":"102.3370159","Chi0n":"94.79090868","Chi0v":"32.60740526","Chi1":"56.69107521","Chi1n":"48.11056882","Chi1v":"17.95492945","Chi2n":"11.47414254","Chi2v":"12.08651498","Chi3n":"7.382773966","Chi3v":"7.954867703","Chi4n":"4.674468908","Chi4v":"5.088082046","Detection_Limit_1":"0 (x 10^-6 cm/s) is the value described in the original paper (permeability was set to -10 by 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href=\"/monomers/1-Nal/\">[1-Nal]</a>}$PEPTIDE7451,PEPTIDE7451,1:R1-6:R2$$$","HallKierAlpha":"-5.94","HeavyAtomCount":"66","HeavyAtomMolWt":"858.662","ID":"7451","Ipc":"1.5600000000000001e+43","Kappa1":"12.57734262","Kappa2":"22.98907035","Kappa3":"12.28222397","LabuteASA":"477.8930974","MDCK":"","MaxAbsEStateIndex":"16.93714756","MaxAbsPartialCharge":"0.367860962","MaxEStateIndex":"16.93714756","MaxPartialCharge":"0.245675047","MinAbsEStateIndex":"0.734037571","MinAbsPartialCharge":"0.245675047","MinEStateIndex":"-7.008467583","MinPartialCharge":"-0.367860962","MolLogP":"2.8528","MolMR":"254.66","MolWt":"922.166","Molecule_Shape":"Circle","Monomer_Length":"6","Monomer_Length_in_Main_Chain":"6","NHOHCount":"10","NOCount":"16","NULL":"","NumAliphaticCarbocycles":"1","NumAliphaticHeterocycles":"2","NumAliphaticRings":"3","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"1","NumAromaticRings":"4","NumHAcceptors":"9","NumHDonors":"8","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"12","NumSaturatedCarbocycles":"1","NumSaturatedHeterocycles":"2","NumSaturatedRings":"3","NumValenceElectrons":"352","Original_Name_in_Source_Literature":"16p","PAMPA":"-10.0","PC1":"1.758305081","PC2":"7.412716006","PEOE_VSA1":"47.86541372","PEOE_VSA10":"38.93103897","PEOE_VSA11":"11.29473663","PEOE_VSA12":"41.35025811","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"33.56176029","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"11.76188495","PEOE_VSA6":"92.28881158","PEOE_VSA7":"78.5701369","PEOE_VSA8":"90.00003598","PEOE_VSA9":"30.3786109","PSA":"","Permeability":"-10.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"7","SMILES":"NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc3ccccc23)NC(=O)CSC[C@@H](C(N)=O)NC1=O","SMR_VSA1":"120.3303845","SMR_VSA10":"74.78751642","SMR_VSA2":"0.0","SMR_VSA3":"36.42597977","SMR_VSA4":"17.33339164","SMR_VSA5":"118.9553785","SMR_VSA6":"24.40363314","SMR_VSA7":"83.76640398","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['P', 'dCha', 'W', 'K', 'Cys(EtO2H)_NH2', '1-Nal']","Sequence_LogP":"[0.2794999999999998, 1.7436999999999996, 1.4972999999999994, 0.1629999999999996, -1.0081999999999998, 2.1692]","Sequence_TPSA":"[20.31, 29.1, 44.89, 41.13, 72.19, 29.1]","SlogP_VSA1":"37.98850072","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"11.76188495","SlogP_VSA2":"111.7381591","SlogP_VSA3":"46.30761009","SlogP_VSA4":"5.893957685","SlogP_VSA5":"153.8792804","SlogP_VSA6":"72.639501","SlogP_VSA7":"14.11842078","SlogP_VSA8":"21.67537336","SlogP_VSA9":"0","Source":"2022_Tamura","Structurally_Unique_ID":"7451","TPSA":"250.71","T_PAMPA":"","VSA_EState1":"568.7437769","VSA_EState10":"-2.124142131","VSA_EState2":"110.3428663","VSA_EState3":"-17.68312145","VSA_EState4":"-21.36960652","VSA_EState5":"-35.18858381","VSA_EState6":"-58.77791027","VSA_EState7":"-77.65652486","VSA_EState8":"-10.78675421","VSA_EState9":"0.0","Version":"1.0","Year":"2022","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"1","fr_Ar_NH":"1","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"1","fr_NH1":"6","fr_NH2":"2","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"1","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"7","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"3","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"1","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"1","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"1","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.102957876"},"row_index":11,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2022_Tamura.csv"}
tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2023_Ghosh.csv.jsonl ADDED
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2023_Ohta.csv.jsonl ADDED
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2023_Tanada.csv.jsonl ADDED
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2024_Bergeron.csv.jsonl ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-2.22e-16","BCUT2D_CHGLO":"-2.712843153","BCUT2D_LOGPHI":"-9.7e-17","BCUT2D_LOGPLOW":"-2.900980014","BCUT2D_MRHI":"-1.27e-16","BCUT2D_MRLOW":"-1.133238071","BCUT2D_MWHI":"9.03e-16","BCUT2D_MWLOW":"-0.249284869","BalabanJ":"3.721032973","BertzCT":"4474.56224","CHCl3_3DPSA":"","Caco2":"-6.0","Chi0":"99.511107","Chi0n":"92.9882332","Chi0v":"27.9882332","Chi1":"53.30854195","Chi1n":"46.43985935","Chi1v":"14.30936419","Chi2n":"9.483939327","Chi2v":"9.483939327","Chi3n":"5.602089784","Chi3v":"5.602089784","Chi4n":"3.247586838","Chi4v":"3.247586838","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"309.3027732","EState_VSA10":"30.40318937","EState_VSA11":"33.56176029","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"58.98370144","ExactMolWt":"803.4945474","FpDensityMorgan1":"0.568965517","FpDensityMorgan2":"1.017241379","FpDensityMorgan3":"1.517241379","FractionCSP3":"0.568181818","H2O_3DPSA":"","HELM":"PEPTIDE8110{[dA].[dI].[dI].F.[dV].[dL].F}$PEPTIDE8110,PEPTIDE8110,1:R1-7:R2$$$","HELM_URL":"PEPTIDE8110{<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dI/\">[dI]</a>.<a href=\"/monomers/dI/\">[dI]</a>.<a href=\"/monomers/F/\">F</a>.<a href=\"/monomers/dV/\">[dV]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/F/\">F</a>}$PEPTIDE8110,PEPTIDE8110,1:R1-7:R2$$$","HallKierAlpha":"-5.27","HeavyAtomCount":"58","HeavyAtomMolWt":"738.526","ID":"8110","Ipc":"5.8800000000000005e+38","Kappa1":"9.843210283","Kappa2":"22.61214734","Kappa3":"13.98062884","LabuteASA":"434.8699828","MDCK":"","MaxAbsEStateIndex":"16.44300165","MaxAbsPartialCharge":"0.34279607","MaxEStateIndex":"16.44300165","MaxPartialCharge":"0.243081978","MinAbsEStateIndex":"1.802877422","MinAbsPartialCharge":"0.243081978","MinEStateIndex":"-7.049657889","MinPartialCharge":"-0.34279607","MolLogP":"2.6932","MolMR":"222.6839","MolWt":"804.046","Molecule_Shape":"Circle","Monomer_Length":"7","Monomer_Length_in_Main_Chain":"7","NHOHCount":"7","NOCount":"14","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"7","NumHDonors":"7","NumHeteroatoms":"14","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"318","Original_Name_in_Source_Literature":"1","PAMPA":"-6.0","PC1":"1.850967603","PC2":"1.469340226","PEOE_VSA1":"37.16869347","PEOE_VSA10":"42.12524728","PEOE_VSA11":"9.882894548","PEOE_VSA12":"41.35025811","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"33.56176029","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"127.9851738","PEOE_VSA7":"47.92755074","PEOE_VSA8":"68.94695061","PEOE_VSA9":"23.30289545","PSA":"","Permeability":"-6.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC[C@@H](C)[C@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)CC)NC1=O","SMR_VSA1":"122.9486511","SMR_VSA10":"41.35025811","SMR_VSA2":"0.0","SMR_VSA3":"37.16869347","SMR_VSA4":"23.57583074","SMR_VSA5":"135.6569008","SMR_VSA6":"0.0","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dA', 'dI', 'dI', 'F', 'dV', 'dL', 'F']","Sequence_LogP":"[-0.2068000000000003, 0.8193999999999999, 0.8193999999999999, 1.0159999999999998, 0.4292999999999995, 0.8193999999999995, 1.0159999999999998]","Sequence_TPSA":"[29.1, 29.1, 29.1, 29.1, 29.1, 29.1, 29.1]","SlogP_VSA1":"37.16869347","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"83.47550538","SlogP_VSA3":"46.30761009","SlogP_VSA4":"23.57583074","SlogP_VSA5":"171.416703","SlogP_VSA6":"60.42418708","SlogP_VSA7":"9.882894548","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2024_Bergeron","Structurally_Unique_ID":"8110","TPSA":"203.7","T_PAMPA":"","VSA_EState1":"569.5868642","VSA_EState10":"0.0","VSA_EState2":"113.6060273","VSA_EState3":"-18.68068682","VSA_EState4":"-5.515468699","VSA_EState5":"-57.11727571","VSA_EState6":"-69.31097182","VSA_EState7":"-30.48815062","VSA_EState8":"-51.16367119","VSA_EState9":"0.0","Version":"1.2","Year":"2024","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"0","fr_NH1":"7","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"7","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.180958554"},"row_index":0,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2024_Bergeron.csv"}
2
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.6e-16","BCUT2D_CHGLO":"-2.704467879","BCUT2D_LOGPHI":"-1.28e-16","BCUT2D_LOGPLOW":"-2.897393377","BCUT2D_MRHI":"-8.76e-17","BCUT2D_MRLOW":"-1.133227199","BCUT2D_MWHI":"1.25e-15","BCUT2D_MWLOW":"-0.249284425","BalabanJ":"3.703064249","BertzCT":"4542.044359","CHCl3_3DPSA":"","Caco2":"-5.15","Chi0":"101.0884573","Chi0n":"94.4354468","Chi0v":"28.4354468","Chi1":"54.25191762","Chi1n":"47.05789334","Chi1v":"14.53297098","Chi2n":"9.470742726","Chi2v":"9.470742726","Chi3n":"5.539589784","Chi3v":"5.539589784","Chi4n":"3.22537047","Chi4v":"3.22537047","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"314.6674578","EState_VSA10":"30.36210585","EState_VSA11":"33.56176029","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"60.47771056","ExactMolWt":"818.5054465","FpDensityMorgan1":"0.661016949","FpDensityMorgan2":"1.203389831","FpDensityMorgan3":"1.779661017","FractionCSP3":"0.568181818","H2O_3DPSA":"","HELM":"PEPTIDE8111{[dA].[dK].[dI].F.[dV].[dL].F}$PEPTIDE8111,PEPTIDE8111,1:R1-7:R2$$$","HELM_URL":"PEPTIDE8111{<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dK/\">[dK]</a>.<a href=\"/monomers/dI/\">[dI]</a>.<a href=\"/monomers/F/\">F</a>.<a href=\"/monomers/dV/\">[dV]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/F/\">F</a>}$PEPTIDE8111,PEPTIDE8111,1:R1-7:R2$$$","HallKierAlpha":"-5.31","HeavyAtomCount":"59","HeavyAtomMolWt":"752.533","ID":"8111","Ipc":"1.3e+40","Kappa1":"10.06560814","Kappa2":"23.93667302","Kappa3":"15.42361952","LabuteASA":"441.7309572","MDCK":"","MaxAbsEStateIndex":"16.44999177","MaxAbsPartialCharge":"0.342796072","MaxEStateIndex":"16.44999177","MaxPartialCharge":"0.243081978","MinAbsEStateIndex":"1.644726311","MinAbsPartialCharge":"0.243081978","MinEStateIndex":"-7.042490821","MinPartialCharge":"-0.342796072","MolLogP":"1.7761","MolMR":"226.1343","MolWt":"819.061","Molecule_Shape":"Circle","Monomer_Length":"7","Monomer_Length_in_Main_Chain":"7","NHOHCount":"9","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"8","NumHDonors":"8","NumHeteroatoms":"15","NumRadicalElectrons":"0","NumRotatableBonds":"21","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"324","Original_Name_in_Source_Literature":"2","PAMPA":"-5.15","PC1":"1.593895345","PC2":"1.731701157","PEOE_VSA1":"42.88841045","PEOE_VSA10":"44.94893144","PEOE_VSA11":"9.882894548","PEOE_VSA12":"41.35025811","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"33.56176029","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"107.9084647","PEOE_VSA7":"67.64922745","PEOE_VSA8":"67.57619205","PEOE_VSA9":"23.30289545","PSA":"","Permeability":"-5.15","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC[C@@H](C)[C@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O","SMR_VSA1":"124.4015767","SMR_VSA10":"41.35025811","SMR_VSA2":"0.0","SMR_VSA3":"37.16869347","SMR_VSA4":"23.40159003","SMR_VSA5":"134.6989664","SMR_VSA6":"6.496859684","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dA', 'dK', 'dI', 'F', 'dV', 'dL', 'F']","Sequence_LogP":"[-0.2068000000000003, 0.1629999999999996, 0.8193999999999999, 1.0159999999999998, 0.4292999999999995, 0.8193999999999995, 1.0159999999999998]","Sequence_TPSA":"[29.1, 41.13, 29.1, 29.1, 29.1, 29.1, 29.1]","SlogP_VSA1":"42.88841045","SlogP_VSA10":"0.0","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"89.97236507","SlogP_VSA3":"46.30761009","SlogP_VSA4":"17.68187306","SlogP_VSA5":"169.08801","SlogP_VSA6":"60.42418708","SlogP_VSA7":"12.7065787","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2024_Bergeron","Structurally_Unique_ID":"8111","TPSA":"229.72","T_PAMPA":"","VSA_EState1":"577.868065","VSA_EState10":"0.0","VSA_EState2":"113.5956192","VSA_EState3":"-18.6693975","VSA_EState4":"-7.169598724","VSA_EState5":"-50.56738772","VSA_EState6":"-69.3128579","VSA_EState7":"-42.80301792","VSA_EState8":"-45.02475773","VSA_EState9":"0.0","Version":"1.2","Year":"2024","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"7","fr_C_O_noCOO":"7","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"0","fr_NH1":"7","fr_NH2":"1","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"7","fr_amidine":"0","fr_aniline":"0","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"0","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.1387035"},"row_index":1,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2024_Bergeron.csv"}
3
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.06e-16","BCUT2D_CHGLO":"-2.702087681","BCUT2D_LOGPHI":"-1.06e-16","BCUT2D_LOGPLOW":"-2.89800634","BCUT2D_MRHI":"-5.53e-17","BCUT2D_MRLOW":"-1.133227504","BCUT2D_MWHI":"2.01e-15","BCUT2D_MWLOW":"-0.249284425","BalabanJ":"3.705085168","BertzCT":"4643.690478","CHCl3_3DPSA":"","Caco2":"-5.15","Chi0":"102.4502646","Chi0n":"95.32987399","Chi0v":"29.32987399","Chi1":"55.36128963","Chi1n":"47.37314093","Chi1v":"14.95379138","Chi2n":"9.757546125","Chi2v":"9.757546125","Chi3n":"5.632991483","Chi3v":"5.632991483","Chi4n":"3.27207132","Chi4v":"3.27207132","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"319.5639008","EState_VSA10":"31.77394792","EState_VSA11":"33.56176029","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"5.402308355","EState_VSA9":"59.14803553","ExactMolWt":"846.5115945","FpDensityMorgan1":"0.770491803","FpDensityMorgan2":"1.327868852","FpDensityMorgan3":"1.901639344","FractionCSP3":"0.545454545","H2O_3DPSA":"","HELM":"PEPTIDE8112{[dA].[dR].[dI].F.[dV].[dL].F}$PEPTIDE8112,PEPTIDE8112,1:R1-7:R2$$$","HELM_URL":"PEPTIDE8112{<a href=\"/monomers/dA/\">[dA]</a>.<a href=\"/monomers/dR/\">[dR]</a>.<a href=\"/monomers/dI/\">[dI]</a>.<a href=\"/monomers/F/\">F</a>.<a href=\"/monomers/dV/\">[dV]</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/F/\">F</a>}$PEPTIDE8112,PEPTIDE8112,1:R1-7:R2$$$","HallKierAlpha":"-6.0","HeavyAtomCount":"61","HeavyAtomMolWt":"780.547","ID":"8112","Ipc":"3.44e+40","Kappa1":"10.60083284","Kappa2":"24.30475885","Kappa3":"16.17905817","LabuteASA":"452.0822837","MDCK":"","MaxAbsEStateIndex":"16.49894285","MaxAbsPartialCharge":"0.370160438","MaxEStateIndex":"16.49894285","MaxPartialCharge":"0.243081978","MinAbsEStateIndex":"1.222840829","MinAbsPartialCharge":"0.243081978","MinEStateIndex":"-7.046773255","MinPartialCharge":"-0.370160438","MolLogP":"0.91037","MolMR":"232.3797","MolWt":"847.075","Molecule_Shape":"Circle","Monomer_Length":"7","Monomer_Length_in_Main_Chain":"7","NHOHCount":"11","NOCount":"17","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"8","NumHDonors":"10","NumHeteroatoms":"17","NumRadicalElectrons":"0","NumRotatableBonds":"20","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"1","NumSaturatedRings":"1","NumValenceElectrons":"334","Original_Name_in_Source_Literature":"3","PAMPA":"-5.3","PC1":"0.048679296","PC2":"3.32130556","PEOE_VSA1":"48.1982238","PEOE_VSA10":"42.12524728","PEOE_VSA11":"21.48981743","PEOE_VSA12":"41.35025811","PEOE_VSA13":"0.0","PEOE_VSA14":"0.0","PEOE_VSA2":"38.96406864","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"107.9084647","PEOE_VSA7":"54.77944286","PEOE_VSA8":"71.33153462","PEOE_VSA9":"23.30289545","PSA":"","Permeability":"-5.3","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC[C@@H](C)[C@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O","SMR_VSA1":"124.4837437","SMR_VSA10":"47.30981267","SMR_VSA2":"5.402308355","SMR_VSA3":"42.47850683","SMR_VSA4":"23.40159003","SMR_VSA5":"128.3260415","SMR_VSA6":"6.496859684","SMR_VSA7":"71.55109006","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['dA', 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tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2024_Faris.csv.jsonl ADDED
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2024_Kage.csv.jsonl ADDED
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2024_Koch.csv.jsonl ADDED
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2024_Ly.csv.jsonl ADDED
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tables/peptide_cycpeptmpdb_CycPeptMPDB_Peptide_Source_2024_Otani.csv.jsonl ADDED
@@ -0,0 +1,10 @@
 
 
 
 
 
 
 
 
 
 
 
1
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-3.78e-17","BCUT2D_CHGLO":"-2.713753574","BCUT2D_LOGPHI":"6.24e-17","BCUT2D_LOGPLOW":"-2.880453688","BCUT2D_MRHI":"3.76e-16","BCUT2D_MRLOW":"-1.135789176","BCUT2D_MWHI":"4.09e-15","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"2.985753536","BertzCT":"4731.489559","CHCl3_3DPSA":"","Caco2":"","Chi0":"97.89785834","Chi0n":"90.39648149","Chi0v":"29.39648149","Chi1":"53.23119168","Chi1n":"45.45645639","Chi1v":"15.22038841","Chi2n":"10.29769995","Chi2v":"10.29769995","Chi3n":"6.071674563","Chi3v":"6.071674563","Chi4n":"3.785856689","Chi4v":"3.785856689","Detection_Limit_1":"permeability assay was not tested due to low aqueous solubility (permeability was set to -10 by 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href=\"/monomers/Mono126/\">[Mono126]</a>}$PEPTIDE8457,PEPTIDE8457,1:R1-5:R2$$$","HallKierAlpha":"-6.12","HeavyAtomCount":"61","HeavyAtomMolWt":"778.547","ID":"8457","Ipc":"9.11e+38","Kappa1":"11.27331608","Kappa2":"21.93365435","Kappa3":"13.97171278","LabuteASA":"443.8828762","MDCK":"","MaxAbsEStateIndex":"16.25357294","MaxAbsPartialCharge":"0.350238734","MaxEStateIndex":"16.25357294","MaxPartialCharge":"0.273894923","MinAbsEStateIndex":"1.359042961","MinAbsPartialCharge":"0.273894923","MinEStateIndex":"-6.928044497","MinPartialCharge":"-0.350238734","MolLogP":"5.8088","MolMR":"233.2069","MolWt":"840.035","Molecule_Shape":"Circle","Monomer_Length":"5","Monomer_Length_in_Main_Chain":"5","NHOHCount":"5","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"0","NumAromaticRings":"3","NumHAcceptors":"8","NumHDonors":"5","NumHeteroatoms":"15","NumRadicalElectrons":"0","NumRotatableBonds":"19","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"0","NumSaturatedRings":"0","NumValenceElectrons":"328","Original_Name_in_Source_Literature":"2a","PAMPA":"-10.0","PC1":"3.07837971","PC2":"4.64718422","PEOE_VSA1":"31.4489765","PEOE_VSA10":"24.07156987","PEOE_VSA11":"7.059210392","PEOE_VSA12":"23.62871892","PEOE_VSA13":"17.50174573","PEOE_VSA14":"0.0","PEOE_VSA2":"38.88154137","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"91.06964918","PEOE_VSA7":"84.84307538","PEOE_VSA8":"84.26432716","PEOE_VSA9":"38.83534186","PSA":"","Permeability":"-10.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"4","SMILES":"CC(C)C[C@@H]1NC(=O)c2cccc(c2)C(=O)N(Cc2ccccc2[N+](=O)[O-])c2cccc(c2)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O","SMR_VSA1":"117.5122237","SMR_VSA10":"46.81785093","SMR_VSA2":"0.0","SMR_VSA3":"26.54906677","SMR_VSA4":"23.57583074","SMR_VSA5":"117.3721258","SMR_VSA6":"4.899909731","SMR_VSA7":"104.8771487","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['L', 'dL', 'L', 'L', 'Mono126']","Sequence_LogP":"[0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 3.9737000000000022]","Sequence_TPSA":"[29.1, 29.1, 29.1, 29.1, 92.54999999999998]","SlogP_VSA1":"31.4489765","SlogP_VSA10":"11.37477255","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"64.4379593","SlogP_VSA3":"32.1718681","SlogP_VSA4":"33.69014901","SlogP_VSA5":"188.912196","SlogP_VSA6":"72.50902449","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2024_Otani","Structurally_Unique_ID":"8457","TPSA":"208.95","T_PAMPA":"","VSA_EState1":"534.2372249","VSA_EState10":"0.0","VSA_EState2":"106.0412333","VSA_EState3":"0.685498841","VSA_EState4":"-15.6611153","VSA_EState5":"-48.21060846","VSA_EState6":"-54.78534907","VSA_EState7":"-25.65665256","VSA_EState8":"-54.1502317","VSA_EState9":"0.0","Version":"1.2","Year":"2024","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"2","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"1","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"4","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"1","fr_nitro_arom":"1","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"1","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.117350848"},"row_index":0,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2024_Otani.csv"}
2
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.93e-16","BCUT2D_CHGLO":"-2.713752709","BCUT2D_LOGPHI":"-3.72e-17","BCUT2D_LOGPLOW":"-2.880453552","BCUT2D_MRHI":"1.23e-17","BCUT2D_MRLOW":"-1.135789176","BCUT2D_MWHI":"1.09e-15","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.44179778","BertzCT":"3864.503633","CHCl3_3DPSA":"","Caco2":"","Chi0":"86.35640646","Chi0n":"80.63277132","Chi0v":"24.63277132","Chi1":"46.43375673","Chi1n":"40.34130802","Chi1v":"12.65802644","Chi2n":"8.481573167","Chi2v":"8.481573167","Chi3n":"4.784439836","Chi3v":"4.784439836","Chi4n":"2.93184153","Chi4v":"2.93184153","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"272.4701457","EState_VSA10":"11.68941349","EState_VSA11":"23.97268592","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"70.11410398","ExactMolWt":"704.4261335","FpDensityMorgan1":"0.666666667","FpDensityMorgan2":"1.098039216","FpDensityMorgan3":"1.588235294","FractionCSP3":"0.538461538","H2O_3DPSA":"","HELM":"PEPTIDE8458{L.[dL].L.L.[Mono127]}$PEPTIDE8458,PEPTIDE8458,1:R1-5:R2$$$","HELM_URL":"PEPTIDE8458{<a 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'dL', 'L', 'L', 'Mono127']","Sequence_LogP":"[0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 2.470800000000001]","Sequence_TPSA":"[29.1, 29.1, 29.1, 29.1, 58.2]","SlogP_VSA1":"31.85888012","SlogP_VSA10":"5.687386275","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"59.51464825","SlogP_VSA3":"25.67500842","SlogP_VSA4":"23.57583074","SlogP_VSA5":"175.1241932","SlogP_VSA6":"48.33934966","SlogP_VSA7":"8.47105247","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2024_Otani","Structurally_Unique_ID":"8458","TPSA":"174.6","T_PAMPA":"","VSA_EState1":"481.856126","VSA_EState10":"0.0","VSA_EState2":"93.21161061","VSA_EState3":"-12.85362655","VSA_EState4":"-9.315166077","VSA_EState5":"-46.38479788","VSA_EState6":"-43.57795857","VSA_EState7":"-25.0516483","VSA_EState8":"-47.63453925","VSA_EState9":"0.0","Version":"1.2","Year":"2024","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"0","fr_NH1":"6","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"1","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"4","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.238951527"},"row_index":1,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2024_Otani.csv"}
3
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"1.99e-18","BCUT2D_CHGLO":"-2.708735666","BCUT2D_LOGPHI":"1.54e-16","BCUT2D_LOGPLOW":"-2.876593471","BCUT2D_MRHI":"3.47e-16","BCUT2D_MRLOW":"-1.135598851","BCUT2D_MWHI":"10.16594949","BCUT2D_MWLOW":"-0.249287768","BalabanJ":"2.862402386","BertzCT":"4405.319324","CHCl3_3DPSA":"","Caco2":"","Chi0":"90.39785834","Chi0n":"82.89648149","Chi0v":"27.89648149","Chi1":"49.48119168","Chi1n":"41.70645639","Chi1v":"14.47038841","Chi2n":"9.797699947","Chi2v":"9.797699947","Chi3n":"5.828272864","Chi3v":"5.828272864","Chi4n":"3.586037772","Chi4v":"3.586037772","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"299.7821508","EState_VSA10":"22.53331232","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"63.17814415","ExactMolWt":"797.4112117","FpDensityMorgan1":"0.793103448","FpDensityMorgan2":"1.362068966","FpDensityMorgan3":"1.965517241","FractionCSP3":"0.441860465","H2O_3DPSA":"","HELM":"PEPTIDE8459{L.[dL].L.A.[Mono126]}$PEPTIDE8459,PEPTIDE8459,1:R1-5:R2$$$","HELM_URL":"PEPTIDE8459{<a 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92.54999999999998]","SlogP_VSA1":"31.4489765","SlogP_VSA10":"11.37477255","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"64.4379593","SlogP_VSA3":"32.1718681","SlogP_VSA4":"27.79619132","SlogP_VSA5":"167.4628277","SlogP_VSA6":"72.50902449","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2024_Otani","Structurally_Unique_ID":"8459","TPSA":"208.95","T_PAMPA":"","VSA_EState1":"477.6940883","VSA_EState10":"0.0","VSA_EState2":"104.0252892","VSA_EState3":"1.49370343","VSA_EState4":"-14.97653467","VSA_EState5":"-40.71925362","VSA_EState6":"-52.27175215","VSA_EState7":"-18.83222055","VSA_EState8":"-47.66331995","VSA_EState9":"0.0","Version":"1.2","Year":"2024","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"2","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"1","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"4","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"1","fr_nitro_arom":"1","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"1","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.149998067"},"row_index":2,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2024_Otani.csv"}
4
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-8.34e-17","BCUT2D_CHGLO":"-2.708735596","BCUT2D_LOGPHI":"-3.67e-17","BCUT2D_LOGPLOW":"-2.876593451","BCUT2D_MRHI":"9.82e-17","BCUT2D_MRLOW":"-1.135598775","BCUT2D_MWHI":"2.64e-15","BCUT2D_MWLOW":"-0.249287768","BalabanJ":"3.294810577","BertzCT":"3547.703331","CHCl3_3DPSA":"","Caco2":"","Chi0":"78.85640646","Chi0n":"73.13277132","Chi0v":"23.13277132","Chi1":"42.68375673","Chi1n":"36.59130802","Chi1v":"11.90802644","Chi2n":"7.981573167","Chi2v":"7.981573167","Chi3n":"4.541038137","Chi3v":"4.541038137","Chi4n":"2.732022613","Chi4v":"2.732022613","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"253.351371","EState_VSA10":"13.70135004","EState_VSA11":"19.17814874","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"64.67215327","ExactMolWt":"662.3791833","FpDensityMorgan1":"0.75","FpDensityMorgan2":"1.270833333","FpDensityMorgan3":"1.833333333","FractionCSP3":"0.5","H2O_3DPSA":"","HELM":"PEPTIDE8460{L.[dL].L.A.[Mono127]}$PEPTIDE8460,PEPTIDE8460,1:R1-5:R2$$$","HELM_URL":"PEPTIDE8460{<a 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5
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"1.99e-18","BCUT2D_CHGLO":"-2.708735666","BCUT2D_LOGPHI":"1.54e-16","BCUT2D_LOGPLOW":"-2.876593471","BCUT2D_MRHI":"3.47e-16","BCUT2D_MRLOW":"-1.135598851","BCUT2D_MWHI":"10.16594949","BCUT2D_MWLOW":"-0.249287768","BalabanJ":"2.862402386","BertzCT":"4405.319324","CHCl3_3DPSA":"","Caco2":"","Chi0":"90.39785834","Chi0n":"82.89648149","Chi0v":"27.89648149","Chi1":"49.48119168","Chi1n":"41.70645639","Chi1v":"14.47038841","Chi2n":"9.797699947","Chi2v":"9.797699947","Chi3n":"5.828272864","Chi3v":"5.828272864","Chi4n":"3.586037772","Chi4v":"3.586037772","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"299.7821508","EState_VSA10":"22.53331232","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"63.17814415","ExactMolWt":"797.4112117","FpDensityMorgan1":"0.793103448","FpDensityMorgan2":"1.362068966","FpDensityMorgan3":"1.965517241","FractionCSP3":"0.441860465","H2O_3DPSA":"","HELM":"PEPTIDE8461{L.L.L.A.[Mono126]}$PEPTIDE8461,PEPTIDE8461,1:R1-5:R2$$$","HELM_URL":"PEPTIDE8461{<a 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'L', 'L', 'A', 'Mono126']","Sequence_LogP":"[0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 3.9737000000000022]","Sequence_TPSA":"[29.1, 29.1, 29.1, 29.1, 92.54999999999998]","SlogP_VSA1":"31.4489765","SlogP_VSA10":"11.37477255","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"64.4379593","SlogP_VSA3":"32.1718681","SlogP_VSA4":"27.79619132","SlogP_VSA5":"167.4628277","SlogP_VSA6":"72.50902449","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2024_Otani","Structurally_Unique_ID":"8461","TPSA":"208.95","T_PAMPA":"","VSA_EState1":"477.6940883","VSA_EState10":"0.0","VSA_EState2":"104.0252892","VSA_EState3":"1.49370343","VSA_EState4":"-14.97653467","VSA_EState5":"-40.71925362","VSA_EState6":"-52.27175215","VSA_EState7":"-18.83222055","VSA_EState8":"-47.66331995","VSA_EState9":"0.0","Version":"1.2","Year":"2024","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"2","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"1","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"4","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"1","fr_nitro_arom":"1","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"1","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.149998067"},"row_index":4,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2024_Otani.csv"}
6
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"1.99e-18","BCUT2D_CHGLO":"-2.708735666","BCUT2D_LOGPHI":"1.54e-16","BCUT2D_LOGPLOW":"-2.876593471","BCUT2D_MRHI":"3.47e-16","BCUT2D_MRLOW":"-1.135598851","BCUT2D_MWHI":"10.16594949","BCUT2D_MWLOW":"-0.249287768","BalabanJ":"2.862402386","BertzCT":"4405.319324","CHCl3_3DPSA":"","Caco2":"","Chi0":"90.39785834","Chi0n":"82.89648149","Chi0v":"27.89648149","Chi1":"49.48119168","Chi1n":"41.70645639","Chi1v":"14.47038841","Chi2n":"9.797699947","Chi2v":"9.797699947","Chi3n":"5.828272864","Chi3v":"5.828272864","Chi4n":"3.586037772","Chi4v":"3.586037772","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"299.7821508","EState_VSA10":"22.53331232","EState_VSA11":"28.7672231","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"63.17814415","ExactMolWt":"797.4112117","FpDensityMorgan1":"0.793103448","FpDensityMorgan2":"1.362068966","FpDensityMorgan3":"1.965517241","FractionCSP3":"0.441860465","H2O_3DPSA":"","HELM":"PEPTIDE8462{L.[dL].[dL].A.[Mono126]}$PEPTIDE8462,PEPTIDE8462,1:R1-5:R2$$$","HELM_URL":"PEPTIDE8462{<a 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'dL', 'dL', 'A', 'Mono126']","Sequence_LogP":"[0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.2068000000000003, 3.9737000000000022]","Sequence_TPSA":"[29.1, 29.1, 29.1, 29.1, 92.54999999999998]","SlogP_VSA1":"31.4489765","SlogP_VSA10":"11.37477255","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"64.4379593","SlogP_VSA3":"32.1718681","SlogP_VSA4":"27.79619132","SlogP_VSA5":"167.4628277","SlogP_VSA6":"72.50902449","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2024_Otani","Structurally_Unique_ID":"8462","TPSA":"208.95","T_PAMPA":"","VSA_EState1":"477.6940883","VSA_EState10":"0.0","VSA_EState2":"104.0252892","VSA_EState3":"1.49370343","VSA_EState4":"-14.97653467","VSA_EState5":"-40.71925362","VSA_EState6":"-52.27175215","VSA_EState7":"-18.83222055","VSA_EState8":"-47.66331995","VSA_EState9":"0.0","Version":"1.2","Year":"2024","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"2","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"1","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"4","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"1","fr_nitro_arom":"1","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"1","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.149998067"},"row_index":5,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2024_Otani.csv"}
7
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-8.34e-17","BCUT2D_CHGLO":"-2.708735596","BCUT2D_LOGPHI":"-3.67e-17","BCUT2D_LOGPLOW":"-2.876593451","BCUT2D_MRHI":"9.82e-17","BCUT2D_MRLOW":"-1.135598775","BCUT2D_MWHI":"2.64e-15","BCUT2D_MWLOW":"-0.249287768","BalabanJ":"3.294810577","BertzCT":"3547.703331","CHCl3_3DPSA":"","Caco2":"","Chi0":"78.85640646","Chi0n":"73.13277132","Chi0v":"23.13277132","Chi1":"42.68375673","Chi1n":"36.59130802","Chi1v":"11.90802644","Chi2n":"7.981573167","Chi2v":"7.981573167","Chi3n":"4.541038137","Chi3v":"4.541038137","Chi4n":"2.732022613","Chi4v":"2.732022613","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"253.351371","EState_VSA10":"13.70135004","EState_VSA11":"19.17814874","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"64.67215327","ExactMolWt":"662.3791833","FpDensityMorgan1":"0.75","FpDensityMorgan2":"1.270833333","FpDensityMorgan3":"1.833333333","FractionCSP3":"0.5","H2O_3DPSA":"","HELM":"PEPTIDE8463{L.[dL].[dL].A.[Mono127]}$PEPTIDE8463,PEPTIDE8463,1:R1-5:R2$$$","HELM_URL":"PEPTIDE8463{<a 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8
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"1.74e-16","BCUT2D_CHGLO":"-2.590407963","BCUT2D_LOGPHI":"0.073320867","BCUT2D_LOGPLOW":"-2.852734698","BCUT2D_MRHI":"1.695009665","BCUT2D_MRLOW":"-1.004527173","BCUT2D_MWHI":"11.14755861","BCUT2D_MWLOW":"-0.246779069","BalabanJ":"2.544847363","BertzCT":"3446.694877","CHCl3_3DPSA":"","Caco2":"","Chi0":"67.89785834","Chi0n":"60.39648149","Chi0v":"23.39648149","Chi1":"38.23119168","Chi1n":"30.45645639","Chi1v":"12.22038841","Chi2n":"8.297699947","Chi2v":"8.297699947","Chi3n":"5.098067765","Chi3v":"5.098067765","Chi4n":"2.98658102","Chi4v":"2.98658102","Detection_Limit_1":"","Detection_Limit_2":"","EPSA":"","EState_VSA1":"242.4258266","EState_VSA10":"38.19927986","EState_VSA11":"4.794537184","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"46.81120852","ExactMolWt":"671.2703611","FpDensityMorgan1":"0.816326531","FpDensityMorgan2":"1.387755102","FpDensityMorgan3":"2.020408163","FractionCSP3":"0.294117647","H2O_3DPSA":"","HELM":"PEPTIDE8464{A.[dA].A.A.[Mono126]}$PEPTIDE8464,PEPTIDE8464,1:R1-5:R2$$$","HELM_URL":"PEPTIDE8464{<a 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href=\"/monomers/Mono126/\">[Mono126]</a>}$PEPTIDE8464,PEPTIDE8464,1:R1-5:R2$$$","HallKierAlpha":"-6.12","HeavyAtomCount":"49","HeavyAtomMolWt":"634.415","ID":"8464","Ipc":"7.62e+18","Kappa1":"10.94885333","Kappa2":"15.64717423","Kappa3":"9.030938832","LabuteASA":"333.7842788","MDCK":"","MaxAbsEStateIndex":"15.46493247","MaxAbsPartialCharge":"0.350248313","MaxEStateIndex":"15.46493247","MaxPartialCharge":"0.273894923","MinAbsEStateIndex":"1.028322149","MinAbsPartialCharge":"0.273894923","MinEStateIndex":"-5.385329156","MinPartialCharge":"-0.350248313","MolLogP":"1.704","MolMR":"178.0829","MolWt":"671.711","Molecule_Shape":"Circle","Monomer_Length":"5","Monomer_Length_in_Main_Chain":"5","NHOHCount":"5","NOCount":"15","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"3","NumAromaticHeterocycles":"0","NumAromaticRings":"3","NumHAcceptors":"8","NumHDonors":"5","NumHeteroatoms":"15","NumRadicalElectrons":"0","NumRotatableBonds":"7","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"0","NumSaturatedRings":"0","NumValenceElectrons":"256","Original_Name_in_Source_Literature":"6a","PAMPA":"-7.619788758","PC1":"8.903908173","PC2":"6.908094383","PEOE_VSA1":"31.4489765","PEOE_VSA10":"24.07156987","PEOE_VSA11":"7.059210392","PEOE_VSA12":"23.62871892","PEOE_VSA13":"17.50174573","PEOE_VSA14":"0.0","PEOE_VSA2":"38.88154137","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"36.25451225","PEOE_VSA7":"63.1831135","PEOE_VSA8":"51.36612182","PEOE_VSA9":"38.83534186","PSA":"","Permeability":"-7.619788758","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"4","SMILES":"C[C@@H]1NC(=O)c2cccc(c2)C(=O)N(Cc2ccccc2[N+](=O)[O-])c2cccc(c2)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC1=O","SMR_VSA1":"84.61401834","SMR_VSA10":"46.81785093","SMR_VSA2":"0.0","SMR_VSA3":"26.54906677","SMR_VSA4":"0.0","SMR_VSA5":"64.47285771","SMR_VSA6":"4.899909731","SMR_VSA7":"104.8771487","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['A', 'dA', 'A', 'A', 'Mono126']","Sequence_LogP":"[-0.2068000000000003, -0.2068000000000003, -0.2068000000000003, -0.2068000000000003, 3.9737000000000022]","Sequence_TPSA":"[29.1, 29.1, 29.1, 29.1, 92.54999999999998]","SlogP_VSA1":"31.4489765","SlogP_VSA10":"11.37477255","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"64.4379593","SlogP_VSA3":"32.1718681","SlogP_VSA4":"10.11431827","SlogP_VSA5":"103.1147226","SlogP_VSA6":"72.50902449","SlogP_VSA7":"7.059210392","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2024_Otani","Structurally_Unique_ID":"8464","TPSA":"208.95","T_PAMPA":"","VSA_EState1":"312.6908182","VSA_EState10":"0.0","VSA_EState2":"97.34780301","VSA_EState3":"4.066398669","VSA_EState4":"-13.18242818","VSA_EState5":"-19.30928179","VSA_EState6":"-44.73019127","VSA_EState7":"0.0","VSA_EState8":"-29.38311859","VSA_EState9":"0.0","Version":"1.2","Year":"2024","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"6","fr_C_O_noCOO":"6","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"2","fr_NH1":"5","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"6","fr_amidine":"0","fr_aniline":"1","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"3","fr_benzodiazepine":"0","fr_bicyclic":"4","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"1","fr_nitro_arom":"1","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"1","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.204004634"},"row_index":7,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2024_Otani.csv"}
9
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-9.38e-17","BCUT2D_CHGLO":"-2.714171083","BCUT2D_LOGPHI":"5.37e-17","BCUT2D_LOGPLOW":"-2.885983867","BCUT2D_MRHI":"4.05e-16","BCUT2D_MRLOW":"-1.135791886","BCUT2D_MWHI":"10.10739208","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"2.893902886","BertzCT":"5325.580412","CHCl3_3DPSA":"","Caco2":"","Chi0":"109.2072594","Chi0n":"100.1074053","Chi0v":"33.10740526","Chi1":"59.36195996","Chi1n":"50.15355906","Chi1v":"17.02306389","Chi2n":"11.35521867","Chi2v":"11.35521867","Chi3n":"6.577855547","Chi3v":"6.577855547","Chi4n":"4.033045481","Chi4v":"4.033045481","Detection_Limit_1":"<0.010 (x10^-6 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10
+ {"dataset_id":"cycpeptmpdb","row":{"BCUT2D_CHGHI":"-1.31e-16","BCUT2D_CHGLO":"-2.714171047","BCUT2D_LOGPHI":"-1.51e-17","BCUT2D_LOGPLOW":"-2.885983849","BCUT2D_MRHI":"1.01e-16","BCUT2D_MRLOW":"-1.135791886","BCUT2D_MWHI":"2.78e-15","BCUT2D_MWLOW":"-0.24928777","BalabanJ":"3.388241666","BertzCT":"4444.906638","CHCl3_3DPSA":"","Caco2":"","Chi0":"97.66580754","Chi0n":"90.34369509","Chi0v":"28.34369509","Chi1":"52.56452501","Chi1n":"45.03841069","Chi1v":"14.46070193","Chi2n":"9.539091892","Chi2v":"9.539091892","Chi3n":"5.29062082","Chi3v":"5.29062082","Chi4n":"3.179030323","Chi4v":"3.179030323","Detection_Limit_1":"permeability assay was not tested due to low aqueous solubility (permeability was set to -10 by CycPeptMPDB)","Detection_Limit_2":"","EPSA":"","EState_VSA1":"307.8978513","EState_VSA10":"26.07302504","EState_VSA11":"19.17814874","EState_VSA2":"0","EState_VSA3":"0","EState_VSA4":"0","EState_VSA5":"0","EState_VSA6":"0","EState_VSA7":"0","EState_VSA8":"0.0","EState_VSA9":"78.42082236","ExactMolWt":"818.4690609","FpDensityMorgan1":"0.593220339","FpDensityMorgan2":"1.050847458","FpDensityMorgan3":"1.576271186","FractionCSP3":"0.534883721","H2O_3DPSA":"","HELM":"PEPTIDE8466{G.L.[dL].L.L.G.[Mono127]}$PEPTIDE8466,PEPTIDE8466,1:R1-7:R2$$$","HELM_URL":"PEPTIDE8466{<a href=\"/monomers/G/\">G</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/dL/\">[dL]</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/L/\">L</a>.<a href=\"/monomers/G/\">G</a>.<a href=\"/monomers/Mono127/\">[Mono127]</a>}$PEPTIDE8466,PEPTIDE8466,1:R1-7:R2$$$","HallKierAlpha":"-5.8","HeavyAtomCount":"59","HeavyAtomMolWt":"756.521","ID":"8466","Ipc":"7.719999999999999e+36","Kappa1":"10.55352188","Kappa2":"22.96020833","Kappa3":"16.53286915","LabuteASA":"434.0595701","MDCK":"","MaxAbsEStateIndex":"16.16692608","MaxAbsPartialCharge":"0.350490579","MaxEStateIndex":"16.16692608","MaxPartialCharge":"0.255183055","MinAbsEStateIndex":"1.07510295","MinAbsPartialCharge":"0.255183055","MinEStateIndex":"-6.979645824","MinPartialCharge":"-0.350490579","MolLogP":"2.5383","MolMR":"223.5696","MolWt":"819.017","Molecule_Shape":"Circle","Monomer_Length":"7","Monomer_Length_in_Main_Chain":"7","NHOHCount":"8","NOCount":"16","NULL":"","NumAliphaticCarbocycles":"0","NumAliphaticHeterocycles":"1","NumAliphaticRings":"1","NumAromaticCarbocycles":"2","NumAromaticHeterocycles":"0","NumAromaticRings":"2","NumHAcceptors":"8","NumHDonors":"8","NumHeteroatoms":"16","NumRadicalElectrons":"0","NumRotatableBonds":"16","NumSaturatedCarbocycles":"0","NumSaturatedHeterocycles":"0","NumSaturatedRings":"0","NumValenceElectrons":"322","Original_Name_in_Source_Literature":"7b","PAMPA":"-10.0","PC1":"2.017795687","PC2":"2.418791886","PEOE_VSA1":"42.47850683","PEOE_VSA10":"24.07156987","PEOE_VSA11":"11.29473663","PEOE_VSA12":"35.44307838","PEOE_VSA13":"11.81435946","PEOE_VSA14":"0.0","PEOE_VSA2":"38.35629747","PEOE_VSA3":"0.0","PEOE_VSA4":"0.0","PEOE_VSA5":"0.0","PEOE_VSA6":"72.94239306","PEOE_VSA7":"84.84307538","PEOE_VSA8":"72.65845696","PEOE_VSA9":"37.66737338","PSA":"","Permeability":"-10.0","RRCK":"","R_Caco2":"","R_MDCK":"","R_PAMAP":"","R_RRCK":"","RingCount":"3","SMILES":"CC(C)C[C@@H]1NC(=O)CNC(=O)c2cccc(c2)C(=O)Nc2cccc(c2)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O","SMR_VSA1":"123.6719961","SMR_VSA10":"52.94482411","SMR_VSA2":"0.0","SMR_VSA3":"37.16869347","SMR_VSA4":"23.57583074","SMR_VSA5":"110.8752661","SMR_VSA6":"18.30353272","SMR_VSA7":"65.02970414","SMR_VSA8":"0","SMR_VSA9":"0.0","Same_Peptides_Assay":"","Same_Peptides_ID":"","Same_Peptides_Permeability":"","Same_Peptides_Source":"","Sequence":"['G', 'L', 'dL', 'L', 'L', 'G', 'Mono127']","Sequence_LogP":"[-0.5953000000000002, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, 0.8193999999999995, -0.5953000000000002, 2.470800000000001]","Sequence_TPSA":"[29.1, 29.1, 29.1, 29.1, 29.1, 29.1, 58.2]","SlogP_VSA1":"42.47850683","SlogP_VSA10":"5.687386275","SlogP_VSA11":"0.0","SlogP_VSA12":"0.0","SlogP_VSA2":"84.32272708","SlogP_VSA3":"35.26408279","SlogP_VSA4":"23.57583074","SlogP_VSA5":"180.6072274","SlogP_VSA6":"48.33934966","SlogP_VSA7":"11.29473663","SlogP_VSA8":"0.0","SlogP_VSA9":"0","Source":"2024_Otani","Structurally_Unique_ID":"8466","TPSA":"232.8","T_PAMPA":"","VSA_EState1":"532.1775901","VSA_EState10":"0.0","VSA_EState2":"122.2364157","VSA_EState3":"-17.4311417","VSA_EState4":"-8.8433777","VSA_EState5":"-54.8321902","VSA_EState6":"-43.76177357","VSA_EState7":"-25.77665906","VSA_EState8":"-59.68553021","VSA_EState9":"0.0","Version":"1.2","Year":"2024","_3DPSA":"","fr_Al_COO":"0","fr_Al_OH":"0","fr_Al_OH_noTert":"0","fr_ArN":"0","fr_Ar_COO":"0","fr_Ar_N":"0","fr_Ar_NH":"0","fr_Ar_OH":"0","fr_COO":"0","fr_COO2":"0","fr_C_O":"8","fr_C_O_noCOO":"8","fr_C_S":"0","fr_HOCCN":"0","fr_Imine":"0","fr_NH0":"0","fr_NH1":"8","fr_NH2":"0","fr_N_O":"0","fr_Ndealkylation1":"0","fr_Ndealkylation2":"0","fr_Nhpyrrole":"0","fr_SH":"0","fr_aldehyde":"0","fr_alkyl_carbamate":"0","fr_alkyl_halide":"0","fr_allylic_oxid":"0","fr_amide":"8","fr_amidine":"0","fr_aniline":"1","fr_aryl_methyl":"0","fr_azide":"0","fr_azo":"0","fr_barbitur":"0","fr_benzene":"2","fr_benzodiazepine":"0","fr_bicyclic":"4","fr_diazo":"0","fr_dihydropyridine":"0","fr_epoxide":"0","fr_ester":"0","fr_ether":"0","fr_furan":"0","fr_guanido":"0","fr_halogen":"0","fr_hdrzine":"0","fr_hdrzone":"0","fr_imidazole":"0","fr_imide":"0","fr_isocyan":"0","fr_isothiocyan":"0","fr_ketone":"0","fr_ketone_Topliss":"0","fr_lactam":"0","fr_lactone":"0","fr_methoxy":"0","fr_morpholine":"0","fr_nitrile":"0","fr_nitro":"0","fr_nitro_arom":"0","fr_nitro_arom_nonortho":"0","fr_nitroso":"0","fr_oxazole":"0","fr_oxime":"0","fr_para_hydroxylation":"0","fr_phenol":"0","fr_phenol_noOrthoHbond":"0","fr_phos_acid":"0","fr_phos_ester":"0","fr_piperdine":"0","fr_piperzine":"0","fr_priamide":"0","fr_prisulfonamd":"0","fr_pyridine":"0","fr_quatN":"0","fr_sulfide":"0","fr_sulfonamd":"0","fr_sulfone":"0","fr_term_acetylene":"0","fr_tetrazole":"0","fr_thiazole":"0","fr_thiocyan":"0","fr_thiophene":"0","fr_unbrch_alkane":"0","fr_urea":"0","qed":"0.196858486"},"row_index":9,"source_file":"peptide/cycpeptmpdb/CycPeptMPDB_Peptide_Source_2024_Otani.csv"}