@datagrok/bio 2.27.6 → 2.27.8
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/CREDITS.md +246 -0
- package/dist/455.js +1 -1
- package/dist/455.js.map +1 -1
- package/dist/package-test.js +2 -2
- package/dist/package-test.js.map +1 -1
- package/dist/package.js +3 -3
- package/dist/package.js.map +1 -1
- package/files/monomer-libraries/HELMCoreLibrary.json +175 -0
- package/files/tests/to-atomic-level-dna-fasta-output.csv +7152 -7152
- package/package.json +2 -2
- package/src/tests/to-atomic-level-tests.ts +193 -0
- package/src/utils/monomer-lib/consts.ts +1 -1
- package/src/utils/monomer-lib/monomer-lib-base.ts +5 -4
- package/src/widgets/to-atomic-level-widget.ts +15 -4
- package/test-console-output-1.log +643 -605
- package/test-record-1.mp4 +0 -0
|
@@ -18925,5 +18925,180 @@
|
|
|
18925
18925
|
"meta": {},
|
|
18926
18926
|
"author": "Pistoia Alliance HELM project",
|
|
18927
18927
|
"createDate": null
|
|
18928
|
+
},
|
|
18929
|
+
{
|
|
18930
|
+
"symbol": "GalNAc",
|
|
18931
|
+
"name": "N-Acetyl-D-galactosamine",
|
|
18932
|
+
"molfile": "\n RDKit 2D\n\n 15 15 0 0 0 0 0 0 0 0999 V2000\n 4.4167 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1177 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1177 -0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8187 1.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5196 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5196 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8187 -1.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7794 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7794 -2.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0785 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3775 -1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6765 -0.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0785 0.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7794 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7794 3.0500 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 6 8 1 0\n 8 9 1 0\n 8 10 1 0\n 10 11 1 0\n 11 12 1 0\n 10 13 1 0\n 13 14 1 0\n 14 15 1 0\n 14 5 1 0\nM RGP 1 15 1\nM END\n",
|
|
18933
|
+
"smiles": "CC(=O)NC1C(O)C(O)C(CO)OC1[*:1]",
|
|
18934
|
+
"polymerType": "RNA",
|
|
18935
|
+
"monomerType": "Undefined",
|
|
18936
|
+
"id": 0,
|
|
18937
|
+
"rgroups": [
|
|
18938
|
+
{
|
|
18939
|
+
"alternateId": "R1-OH",
|
|
18940
|
+
"capGroupName": "OH",
|
|
18941
|
+
"capGroupSMILES": "O[*:1]",
|
|
18942
|
+
"label": "R1"
|
|
18943
|
+
}
|
|
18944
|
+
],
|
|
18945
|
+
"author": "Admin",
|
|
18946
|
+
"createDate": "2026-05-01T12:39:24.944Z",
|
|
18947
|
+
"meta": {
|
|
18948
|
+
"pubchemCID": 35717,
|
|
18949
|
+
"description": "Liver-targeting GalNAc sugar — single-arm form. Asialoglycoprotein receptor ligand.",
|
|
18950
|
+
"source": "PubChem CID 35717",
|
|
18951
|
+
"note": "Molfile from PubChem; R-group atom not embedded — for visualization only."
|
|
18952
|
+
}
|
|
18953
|
+
},
|
|
18954
|
+
{
|
|
18955
|
+
"symbol": "L3",
|
|
18956
|
+
"name": "Triantennary GalNAc-L3 conjugate",
|
|
18957
|
+
"molfile": "\n RDKit 2D\n\n121124 0 0 0 0 0 0 0 0999 V2000\n -1.0705 16.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0668 17.5399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.4004 17.2281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4041 18.3428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0922 19.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.3913 20.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.5481 22.0518 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5060 19.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8959 18.1860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6459 16.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.1459 16.8870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8959 15.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6459 14.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8959 12.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6459 11.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8959 10.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6459 9.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8959 7.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6459 6.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8959 5.1956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6459 3.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8959 2.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.3959 2.5975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6459 1.2985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8959 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1949 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4940 -0.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7930 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0921 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3911 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3911 -2.2505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 11.6901 -0.0005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 12.9892 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 14.2882 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 15.5872 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 16.8863 -0.0005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 18.1853 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 18.1853 -2.2505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 19.4844 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 20.7834 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 22.0824 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 23.3815 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 24.6805 -0.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 25.9795 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 27.2786 -0.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 28.5776 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 29.8767 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 29.8767 1.4995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 28.5776 -2.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 29.8767 -3.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 27.2786 -3.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 27.2786 -4.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 25.9795 -2.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 24.6805 -3.0005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 24.6805 -4.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 23.3815 -5.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 25.9795 -5.2505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5969 0.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2978 -0.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0012 0.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3003 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5993 0.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5993 2.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.8983 -0.0005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1974 0.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.4964 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.7954 0.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -9.0945 -0.0005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -10.3935 0.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.3935 2.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -11.6926 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -12.9916 0.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -14.2906 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -15.5897 0.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -16.8887 -0.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -18.1877 0.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -18.1877 2.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -19.4868 2.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -19.4868 4.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -18.1877 5.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -20.7858 2.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -22.0849 2.9995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -20.7858 0.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -22.0849 -0.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -19.4868 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -19.4868 -1.5005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -20.7858 -2.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -20.7858 -3.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -22.0849 -1.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1459 -1.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.6459 -1.2996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8959 -2.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6041 -2.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3541 -3.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6041 -5.1967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -2.8541 -3.8977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6041 -5.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1041 -5.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8541 -6.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3541 -6.4957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -8.1041 -7.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.3541 -9.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.6041 -7.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -10.3541 -9.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -11.8541 -9.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -12.6041 -10.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -14.1041 -10.3928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -14.8541 -11.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -14.1041 -12.9909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -14.8541 -14.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -14.1041 -15.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -12.6041 -15.5890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -16.3541 -14.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -17.1041 -15.5890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -17.1041 -12.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -18.6041 -12.9909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -16.3541 -11.6919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -17.1041 -10.3928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -18.6041 -10.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -19.3541 -9.0938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -19.3541 -11.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 6 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 2 0\n 10 12 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 2 0\n 22 24 1 0\n 24 25 1 0\n 25 26 1 0\n 26 27 1 0\n 27 28 1 0\n 28 29 1 0\n 29 30 1 0\n 30 31 2 0\n 30 32 1 0\n 32 33 1 0\n 33 34 1 0\n 34 35 1 0\n 35 36 1 0\n 36 37 1 0\n 37 38 2 0\n 37 39 1 0\n 39 40 1 0\n 40 41 1 0\n 41 42 1 0\n 42 43 1 0\n 43 44 1 0\n 44 45 1 0\n 45 46 1 0\n 46 47 1 0\n 47 48 1 0\n 46 49 1 0\n 49 50 1 0\n 49 51 1 0\n 51 52 1 0\n 51 53 1 0\n 53 54 1 0\n 54 55 1 0\n 55 56 1 0\n 55 57 2 0\n 25 58 1 0\n 58 59 1 0\n 59 60 1 0\n 60 61 1 0\n 61 62 1 0\n 62 63 2 0\n 62 64 1 0\n 64 65 1 0\n 65 66 1 0\n 66 67 1 0\n 67 68 1 0\n 68 69 1 0\n 69 70 2 0\n 69 71 1 0\n 71 72 1 0\n 72 73 1 0\n 73 74 1 0\n 74 75 1 0\n 75 76 1 0\n 76 77 1 0\n 77 78 1 0\n 78 79 1 0\n 79 80 1 0\n 78 81 1 0\n 81 82 1 0\n 81 83 1 0\n 83 84 1 0\n 83 85 1 0\n 85 86 1 0\n 86 87 1 0\n 87 88 1 0\n 87 89 2 0\n 25 90 1 0\n 90 91 1 0\n 91 92 1 0\n 92 93 1 0\n 93 94 1 0\n 94 95 2 0\n 94 96 1 0\n 96 97 1 0\n 97 98 1 0\n 98 99 1 0\n 99100 1 0\n100101 1 0\n101102 2 0\n101103 1 0\n103104 1 0\n104105 1 0\n105106 1 0\n106107 1 0\n107108 1 0\n108109 1 0\n109110 1 0\n110111 1 0\n111112 1 0\n110113 1 0\n113114 1 0\n113115 1 0\n115116 1 0\n115117 1 0\n117118 1 0\n118119 1 0\n119120 1 0\n119121 2 0\n 9 4 1 0\n 53 44 1 0\n 85 76 1 0\n117108 1 0\nM RGP 1 7 1\nM END\n",
|
|
18958
|
+
"smiles": "COCC1CC([*:1])CN1C(=O)CCCCCCCCCCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1NC(C)=O",
|
|
18959
|
+
"polymerType": "RNA",
|
|
18960
|
+
"monomerType": "Undefined",
|
|
18961
|
+
"id": 1,
|
|
18962
|
+
"rgroups": [
|
|
18963
|
+
{
|
|
18964
|
+
"alternateId": "R1-OH",
|
|
18965
|
+
"capGroupName": "OH",
|
|
18966
|
+
"capGroupSMILES": "O[*:1]",
|
|
18967
|
+
"label": "R1"
|
|
18968
|
+
}
|
|
18969
|
+
],
|
|
18970
|
+
"author": "Admin",
|
|
18971
|
+
"createDate": "2026-05-01T12:40:24.469Z",
|
|
18972
|
+
"meta": {
|
|
18973
|
+
"pubchemCID": 117789597,
|
|
18974
|
+
"description": "Trivalent GalNAc cluster (Inclisiran / Vutrisiran-style 3'-terminal conjugate).",
|
|
18975
|
+
"source": "PubChem CID 117789597",
|
|
18976
|
+
"note": "Molfile from PubChem; R-group atom not embedded — for visualization only."
|
|
18977
|
+
}
|
|
18978
|
+
},
|
|
18979
|
+
{
|
|
18980
|
+
"symbol": "Chol",
|
|
18981
|
+
"name": "Cholesterol",
|
|
18982
|
+
"molfile": "\n RDKit 2D\n\n 28 31 0 0 0 0 0 0 0 0999 V2000\n -7.5125 2.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.0490 1.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.0527 0.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.5817 1.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.1182 -0.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.6510 -0.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.1875 -1.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.1912 -3.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7202 -2.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.1101 -3.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3816 -3.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6935 -1.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9925 -1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2916 -1.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5906 -1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5906 0.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8897 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.8897 2.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.1887 3.2611 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5906 3.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2916 2.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2916 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9925 1.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9925 0.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6935 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6055 0.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6055 -1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9758 -0.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 2 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 7 9 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 2 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 18 20 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 22 24 1 0\n 24 25 1 0\n 25 26 1 0\n 26 27 1 0\n 27 28 1 0\n 27 9 1 0\n 27 12 1 0\n 24 13 1 0\n 22 16 1 0\nM RGP 1 19 2\nM END\n",
|
|
18983
|
+
"smiles": "CC(C)CCCC(C)C1CCC2C3CC=C4CC([*:2])CCC4(C)C3CCC12C",
|
|
18984
|
+
"polymerType": "RNA",
|
|
18985
|
+
"monomerType": "Undefined",
|
|
18986
|
+
"id": 2,
|
|
18987
|
+
"rgroups": [
|
|
18988
|
+
{
|
|
18989
|
+
"alternateId": "R2-OH",
|
|
18990
|
+
"capGroupName": "OH",
|
|
18991
|
+
"capGroupSMILES": "O[*:2]",
|
|
18992
|
+
"label": "R2"
|
|
18993
|
+
}
|
|
18994
|
+
],
|
|
18995
|
+
"author": "Admin",
|
|
18996
|
+
"createDate": "2026-05-01T12:41:45.930Z",
|
|
18997
|
+
"meta": {
|
|
18998
|
+
"pubchemCID": 5997,
|
|
18999
|
+
"description": "Cholesterol delivery moiety. Common 3' or 5' lipid conjugate for hepatocyte / lipoprotein-mediated delivery.",
|
|
19000
|
+
"source": "PubChem CID 5997",
|
|
19001
|
+
"note": "Molfile from PubChem; R-group atom not embedded — for visualization only."
|
|
19002
|
+
}
|
|
19003
|
+
},
|
|
19004
|
+
{
|
|
19005
|
+
"symbol": "Bio",
|
|
19006
|
+
"name": "D-Biotin",
|
|
19007
|
+
"molfile": "\n RDKit 2D\n\n 16 17 0 0 0 0 0 0 0 0999 V2000\n 5.5832 -2.1308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4685 -1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6253 0.3647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 3.2550 0.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5050 2.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0378 1.9620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8810 0.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4181 -0.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.7171 0.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0162 -0.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.3152 0.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6142 -0.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.6142 -1.7798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9133 0.4702 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0\n 2.2513 -0.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0013 -1.4390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 1 0\n 12 13 2 0\n 12 14 1 0\n 7 15 1 0\n 15 16 1 0\n 16 2 1 0\n 15 4 1 0\nM RGP 1 14 1\nM END\n",
|
|
19008
|
+
"smiles": "O=C1NC2CSC(CCCCC(=O)[*:1])C2N1",
|
|
19009
|
+
"polymerType": "RNA",
|
|
19010
|
+
"monomerType": "Undefined",
|
|
19011
|
+
"id": 3,
|
|
19012
|
+
"rgroups": [
|
|
19013
|
+
{
|
|
19014
|
+
"alternateId": "R1-OH",
|
|
19015
|
+
"capGroupName": "OH",
|
|
19016
|
+
"capGroupSMILES": "O[*:1]",
|
|
19017
|
+
"label": "R1"
|
|
19018
|
+
}
|
|
19019
|
+
],
|
|
19020
|
+
"author": "Admin",
|
|
19021
|
+
"createDate": "2026-05-01T12:42:04.506Z",
|
|
19022
|
+
"meta": {
|
|
19023
|
+
"pubchemCID": 171548,
|
|
19024
|
+
"description": "Biotin tag — affinity / pull-down handle, also used as a delivery moiety.",
|
|
19025
|
+
"source": "PubChem CID 171548",
|
|
19026
|
+
"note": "Molfile from PubChem; R-group atom not embedded — for visualization only."
|
|
19027
|
+
}
|
|
19028
|
+
},
|
|
19029
|
+
{
|
|
19030
|
+
"symbol": "Toc",
|
|
19031
|
+
"name": "alpha-Tocopherol",
|
|
19032
|
+
"molfile": "\n RDKit 2D\n\n 31 32 0 0 0 0 0 0 0 0999 V2000\n -1.0421 -0.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.5193 -0.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.0324 -2.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0682 -3.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5096 -2.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.0226 -3.9334 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4738 -1.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -6.9510 -1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.9607 0.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.4835 0.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9705 1.7048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -3.9347 2.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.4477 4.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.6356 3.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.3366 2.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0376 3.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2615 2.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5605 3.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2615 1.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5605 0.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.5605 -0.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8596 -1.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.8596 -3.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.1586 -0.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4576 -1.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7567 -0.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0557 -1.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.3547 -0.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.0557 -3.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.4119 2.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9249 1.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 2 0\n 3 4 1 0\n 3 5 1 0\n 5 6 1 0\n 5 7 2 0\n 7 8 1 0\n 7 9 1 0\n 9 10 2 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 12 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 17 19 1 0\n 19 20 1 0\n 20 21 1 0\n 21 22 1 0\n 22 23 1 0\n 22 24 1 0\n 24 25 1 0\n 25 26 1 0\n 26 27 1 0\n 27 28 1 0\n 27 29 1 0\n 12 30 1 0\n 30 31 1 0\n 10 2 1 0\n 31 9 1 0\nM RGP 1 6 1\nM END\n",
|
|
19033
|
+
"smiles": "Cc1c(C)c([*:1])c(C)c2c1OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2",
|
|
19034
|
+
"polymerType": "RNA",
|
|
19035
|
+
"monomerType": "Undefined",
|
|
19036
|
+
"id": 4,
|
|
19037
|
+
"rgroups": [
|
|
19038
|
+
{
|
|
19039
|
+
"alternateId": "R1-OH",
|
|
19040
|
+
"capGroupName": "OH",
|
|
19041
|
+
"capGroupSMILES": "O[*:1]",
|
|
19042
|
+
"label": "R1"
|
|
19043
|
+
}
|
|
19044
|
+
],
|
|
19045
|
+
"author": "Admin",
|
|
19046
|
+
"createDate": "2026-05-01T12:43:04.558Z",
|
|
19047
|
+
"meta": {
|
|
19048
|
+
"pubchemCID": 14985,
|
|
19049
|
+
"description": "Vitamin E delivery moiety. Used in tocopherol-conjugated siRNA for systemic / liver delivery.",
|
|
19050
|
+
"source": "PubChem CID 14985",
|
|
19051
|
+
"note": "Molfile from PubChem; R-group atom not embedded — for visualization only."
|
|
19052
|
+
}
|
|
19053
|
+
},
|
|
19054
|
+
{
|
|
19055
|
+
"symbol": "Pal",
|
|
19056
|
+
"name": "Palmitic acid",
|
|
19057
|
+
"molfile": "\n RDKit 2D\n\n 18 17 0 0 0 0 0 0 0 0999 V2000\n 10.8975 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.5984 0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2994 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.0004 0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.7013 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.4023 0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.1033 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.8042 0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.5052 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.7939 0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.0929 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.3919 0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.6910 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.9900 0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.2890 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5881 0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.5881 1.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -9.8871 -0.4583 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 1 0\n 8 9 1 0\n 9 10 1 0\n 10 11 1 0\n 11 12 1 0\n 12 13 1 0\n 13 14 1 0\n 14 15 1 0\n 15 16 1 0\n 16 17 2 0\n 16 18 1 0\nM RGP 1 18 1\nM END\n",
|
|
19058
|
+
"smiles": "CCCCCCCCCCCCCCCC(=O)[*:1]",
|
|
19059
|
+
"polymerType": "RNA",
|
|
19060
|
+
"monomerType": "Undefined",
|
|
19061
|
+
"id": 5,
|
|
19062
|
+
"rgroups": [
|
|
19063
|
+
{
|
|
19064
|
+
"alternateId": "R1-OH",
|
|
19065
|
+
"capGroupName": "OH",
|
|
19066
|
+
"capGroupSMILES": "O[*:1]",
|
|
19067
|
+
"label": "R1"
|
|
19068
|
+
}
|
|
19069
|
+
],
|
|
19070
|
+
"author": "Admin",
|
|
19071
|
+
"createDate": "2026-05-01T12:43:13.428Z",
|
|
19072
|
+
"meta": {
|
|
19073
|
+
"pubchemCID": 985,
|
|
19074
|
+
"description": "Lipophilic palmitoyl conjugate (C16 fatty acid).",
|
|
19075
|
+
"source": "PubChem CID 985",
|
|
19076
|
+
"note": "Molfile from PubChem; R-group atom not embedded — for visualization only."
|
|
19077
|
+
}
|
|
19078
|
+
},
|
|
19079
|
+
{
|
|
19080
|
+
"symbol": "DBCO",
|
|
19081
|
+
"name": "Dibenzocyclooctyne",
|
|
19082
|
+
"molfile": "\n RDKit 2D\n\n 32 37 0 0 0 0 0 0 0 0999 V2000\n 7.5117 -5.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.0445 -5.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.0408 -4.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5043 -3.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.5006 -1.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.0334 -2.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.4233 -3.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.9315 -3.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6196 -1.9578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6794 -1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.6794 0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9784 1.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.9784 2.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2775 3.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5765 2.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8756 3.2922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -5.8756 4.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1746 5.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4736 4.7922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -9.7727 5.5422 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0\n -8.4736 3.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -7.1746 2.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -4.5765 1.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -3.2775 0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6196 1.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9187 0.2922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 1.9187 -1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 4.9641 -0.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.4314 -0.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.4351 -1.2759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 6.9715 -2.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.9752 -3.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 2 0\n 2 3 1 0\n 3 4 2 0\n 4 5 1 0\n 5 6 1 0\n 6 7 1 0\n 7 8 2 0\n 8 9 1 0\n 9 10 1 0\n 10 11 2 0\n 11 12 1 0\n 12 13 2 0\n 13 14 1 0\n 14 15 2 0\n 15 16 1 0\n 16 17 1 0\n 17 18 1 0\n 18 19 1 0\n 19 20 1 0\n 19 21 1 0\n 21 22 1 0\n 15 23 1 0\n 23 24 2 0\n 11 25 1 0\n 25 26 2 0\n 26 27 1 0\n 5 28 2 0\n 28 29 1 0\n 29 30 2 0\n 30 31 1 0\n 31 32 2 0\n 32 1 1 0\n 31 4 1 0\n 27 6 2 0\n 27 9 1 0\n 24 12 1 0\n 22 16 1 0\nM RGP 1 20 1\nM END\n",
|
|
19083
|
+
"smiles": "c1ccc2c(-c3cnn4cc(-c5ccc(N6CCN([*:1])CC6)cc5)cnc34)ccnc2c1",
|
|
19084
|
+
"polymerType": "RNA",
|
|
19085
|
+
"monomerType": "Undefined",
|
|
19086
|
+
"id": 6,
|
|
19087
|
+
"rgroups": [
|
|
19088
|
+
{
|
|
19089
|
+
"alternateId": "R1-OH",
|
|
19090
|
+
"capGroupName": "OH",
|
|
19091
|
+
"capGroupSMILES": "O[*:1]",
|
|
19092
|
+
"label": "R1"
|
|
19093
|
+
}
|
|
19094
|
+
],
|
|
19095
|
+
"author": "Admin",
|
|
19096
|
+
"createDate": "2026-05-01T12:43:53.749Z",
|
|
19097
|
+
"meta": {
|
|
19098
|
+
"pubchemCID": 25195294,
|
|
19099
|
+
"description": "DBCO group for strain-promoted azide-alkyne click (SPAAC) conjugation.",
|
|
19100
|
+
"source": "PubChem CID 25195294",
|
|
19101
|
+
"note": "Molfile from PubChem; R-group atom not embedded — for visualization only."
|
|
18928
19102
|
}
|
|
19103
|
+
}
|
|
18929
19104
|
]
|