Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(NCCN2C3C=C(c4ccc5ccccc5c4)CC2CC3)c2ncccc2c1
InChiKey
WOQOCASFWYMVKW-UHFFFAOYSA-N
Route Signature
3706ef4de4df1fca0f00e747d5b313661f2b125df11ff4f16c51c8860bcad20b
Synthesis route with 3 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07vf01935iddhfauip1o",
"signature": "3706ef4de4df1fca0f00e747d5b313661f2b125df11ff4f16c51c8860bcad20b",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07vf01925idd31jtguqc",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-07772",
"moleculeId": "ds7f4899lgrzuku2kywox0il",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ds7f4899lgrzuku2kywox0il",
"inchikey": "WOQOCASFWYMVKW-UHFFFAOYSA-N",
"smiles": "COc1cc(NCCN2C3C=C(c4ccc5ccccc5c4)CC2CC3)c2ncccc2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07vg01945iddywc1nf3q",
"routeId": "cmisc07vf01935iddhfauip1o",
"moleculeId": "ds7f4899lgrzuku2kywox0il",
"parentId": null,
"reactionStepId": "gsiz1j59vur0leb2ge1w4bsa",
"isLeaf": false,
"molecule": {
"id": "ds7f4899lgrzuku2kywox0il",
"inchikey": "WOQOCASFWYMVKW-UHFFFAOYSA-N",
"smiles": "COc1cc(NCCN2C3C=C(c4ccc5ccccc5c4)CC2CC3)c2ncccc2c1"
},
"reactionStep": {
"id": "gsiz1j59vur0leb2ge1w4bsa",
"reactionHash": "cae45a7a30f742aa2cd732aabe07b24ed58be2e8eb144e340f6d1a25884f9e31",
"template": null,
"metadata": "{\"ID\":\"US06632824B2;;623385\",\"rsmi\":\"Br[c:5]1[cH:4][c:3]([O:2][CH3:1])[cH:33][c:32]2[c:27]1[n:28][cH:29][cH:30][cH:31]2.[NH2:6][CH2:7][CH2:8][N:9]1[CH:10]2[CH:11]=[C:12]([c:13]3[cH:14][c:15]4[cH:16][cH:17][cH:18][cH:19][c:20]4[cH:21][cH:22]3)[CH2:23][CH:24]1[CH2:25][CH2:26]2>CC(C)(C)P(c1ccccc1-c1ccccc1)C(C)(C)C.Cc1ccccc1.O.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.[Pd].[Pd]>[CH3:1][O:2][c:3]1[cH:4][c:5]([NH:6][CH2:7][CH2:8][N:9]2[CH:10]3[CH:11]=[C:12]([c:13]4[cH:14][c:15]5[cH:16][cH:17][cH:18][cH:19][c:20]5[cH:21][cH:22]4)[CH2:23][CH:24]2[CH2:25][CH2:26]3)[c:27]2[n:28][cH:29][cH:30][cH:31][c:32]2[cH:33]1\"}"
},
"children": [
{
"id": "cmisc07vg01955iddp2etq471",
"routeId": "cmisc07vf01935iddhfauip1o",
"moleculeId": "nfbmjjj46brnq74za1lwa7wr",
"parentId": "cmisc07vg01945iddywc1nf3q",
"reactionStepId": "lx8jabtxv23e2b5ripvai20e",
"isLeaf": false,
"molecule": {
"id": "nfbmjjj46brnq74za1lwa7wr",
"inchikey": "MXMVLWCWCLMAHP-UHFFFAOYSA-N",
"smiles": "COc1cc(Br)c2ncccc2c1"
},
"reactionStep": {
"id": "lx8jabtxv23e2b5ripvai20e",
"reactionHash": "d814989871e9956f23ca65dc16d0a7515b13133f5edf9ffc78d255178b2a2242",
"template": null,
"metadata": "{\"ID\":\"US06632824B2;;623384\",\"rsmi\":\"N[c:5]1[cH:4][c:3]([O:2][CH3:1])[cH:13][c:12]2[c:7]1[n:8][cH:9][cH:10][cH:11]2.[BrH:6]>CCOC(C)=O.O>[CH3:1][O:2][c:3]1[cH:4][c:5]([Br:6])[c:7]2[n:8][cH:9][cH:10][cH:11][c:12]2[cH:13]1\"}"
},
"children": [
{
"id": "cmisc07vg01975iddnzqm9b07",
"routeId": "cmisc07vf01935iddhfauip1o",
"moleculeId": "drktij7mo22reftheexe6y48",
"parentId": "cmisc07vg01955iddp2etq471",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "drktij7mo22reftheexe6y48",
"inchikey": "CPELXLSAUQHCOX-UHFFFAOYSA-N",
"smiles": "Br"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc07vg01985idd121wlx79",
"routeId": "cmisc07vf01935iddhfauip1o",
"moleculeId": "mmpnbtbptn16x84wu996te7i",
"parentId": "cmisc07vg01955iddp2etq471",
"reactionStepId": "ykdqxk4odjzihnwibd1illmv",
"isLeaf": false,
"molecule": {
"id": "mmpnbtbptn16x84wu996te7i",
"inchikey": "YGGTVPCTAKYCSQ-UHFFFAOYSA-N",
"smiles": "COc1cc(N)c2ncccc2c1"
},
"reactionStep": {
"id": "ykdqxk4odjzihnwibd1illmv",
"reactionHash": "89b7c7419cc00e10b2a5d5b2fa18b1322facab360e21497bdec4366b96613dec",
"template": null,
"metadata": "{\"ID\":\"US06632824B2;;623383\",\"rsmi\":\"O=[N+:6]([O-])[c:5]1[cH:4][c:3]([O:2][CH3:1])[cH:13][c:12]2[c:7]1[n:8][cH:9][cH:10][cH:11]2>C1CCOC1.[Pd]>[CH3:1][O:2][c:3]1[cH:4][c:5]([NH2:6])[c:7]2[n:8][cH:9][cH:10][cH:11][c:12]2[cH:13]1\"}"
},
"children": [
{
"id": "cmisc07vh019a5iddpfmx8v7k",
"routeId": "cmisc07vf01935iddhfauip1o",
"moleculeId": "lwrzi7mbg1y66r0r6ew0ocfa",
"parentId": "cmisc07vg01985idd121wlx79",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "lwrzi7mbg1y66r0r6ew0ocfa",
"inchikey": "MIMUSZHMZBJBPO-UHFFFAOYSA-N",
"smiles": "COc1cc([N+](=O)[O-])c2ncccc2c1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc07vg01965idd43pg13eg",
"routeId": "cmisc07vf01935iddhfauip1o",
"moleculeId": "akw4j6iz3p9jxu2fcc4b5236",
"parentId": "cmisc07vg01945iddywc1nf3q",
"reactionStepId": "j3f1cfhnk1zb0w2doobt0784",
"isLeaf": false,
"molecule": {
"id": "akw4j6iz3p9jxu2fcc4b5236",
"inchikey": "LNUAJWGHXLNCMU-UHFFFAOYSA-N",
"smiles": "NCCN1C2C=C(c3ccc4ccccc4c3)CC1CC2"
},
"reactionStep": {
"id": "j3f1cfhnk1zb0w2doobt0784",
"reactionHash": "bf45d0965dbc343aac23df0c346ab92ef784c39cf36a5d2d70c67b34a32e8102",
"template": null,
"metadata": "{\"ID\":\"US06632824B2;;623381\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:1][CH2:2][CH2:3][N:4]1[CH:5]2[CH:6]=[C:7]([c:8]3[cH:9][c:10]4[cH:11][cH:12][cH:13][cH:14][c:15]4[cH:16][cH:17]3)[CH2:18][CH:19]1[CH2:20][CH2:21]2>ClCCl.O=C(O)C(F)(F)F>[NH2:1][CH2:2][CH2:3][N:4]1[CH:5]2[CH:6]=[C:7]([c:8]3[cH:9][c:10]4[cH:11][cH:12][cH:13][cH:14][c:15]4[cH:16][cH:17]3)[CH2:18][CH:19]1[CH2:20][CH2:21]2\"}"
},
"children": [
{
"id": "cmisc07vg01995iddpxxp5loi",
"routeId": "cmisc07vf01935iddhfauip1o",
"moleculeId": "wsl3lcdwjxwplqazpiapknkz",
"parentId": "cmisc07vg01965idd43pg13eg",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "wsl3lcdwjxwplqazpiapknkz",
"inchikey": "SNCOLMCZWLCTSO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCCN1C2C=C(c3ccc4ccccc4c3)CC1CC2"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}