Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@@H]1CCCCN1c1ccc(-c2nc(-c3ccc4[nH]cnc4c3)no2)cc1C(F)(F)F
InChiKey
YODWJRXSALLNEY-CYBMUJFWSA-N
Route Content Hash
feaba9ce78e15597bff037d4ea013ad3066323117e21b8dbdb6533d75706c799
Route Signature
77dc1ef225c3c9704cd342f88271c467dfdca768338d3346ace7d3c46cc991e8
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07wl01dq5iddpoj3eezj",
"signature": "77dc1ef225c3c9704cd342f88271c467dfdca768338d3346ace7d3c46cc991e8",
"contentHash": "feaba9ce78e15597bff037d4ea013ad3066323117e21b8dbdb6533d75706c799",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07wk01dp5iddvnyvs7ul",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-04198",
"moleculeId": "rr672fj6m24bztnwq20bi4fj",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "rr672fj6m24bztnwq20bi4fj",
"inchikey": "YODWJRXSALLNEY-CYBMUJFWSA-N",
"smiles": "C[C@@H]1CCCCN1c1ccc(-c2nc(-c3ccc4[nH]cnc4c3)no2)cc1C(F)(F)F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07wl01dr5iddv9qs6op9",
"routeId": "cmisc07wl01dq5iddpoj3eezj",
"moleculeId": "rr672fj6m24bztnwq20bi4fj",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110230518A1;0409;1107264\",\"rsmi\":\"O=[C:16](O)[c:15]1[cH:14][c:9]([C:10]([F:11])([F:12])[F:13])[c:8]([N:7]2[C@H:2]([CH3:1])[CH2:3][CH2:4][CH2:5][CH2:6]2)[cH:31][cH:30]1.[NH2:17][C:18]([c:19]1[cH:20][c:21]2[c:22]([cH:23][cH:24]1)[nH:25][cH:26][n:27]2)=[N:28][OH:29]>>[CH3:1][C@@H:2]1[CH2:3][CH2:4][CH2:5][CH2:6][N:7]1[c:8]1[c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][c:15](-[c:16]2[n:17][c:18](-[c:19]3[cH:20][c:21]4[c:22]([cH:23][cH:24]3)[nH:25][cH:26][n:27]4)[n:28][o:29]2)[cH:30][cH:31]1\"}",
"molecule": {
"id": "rr672fj6m24bztnwq20bi4fj",
"inchikey": "YODWJRXSALLNEY-CYBMUJFWSA-N",
"smiles": "C[C@@H]1CCCCN1c1ccc(-c2nc(-c3ccc4[nH]cnc4c3)no2)cc1C(F)(F)F"
},
"children": [
{
"id": "cmisc07wl01ds5iddlilkjn85",
"routeId": "cmisc07wl01dq5iddpoj3eezj",
"moleculeId": "lhkfgoku2bvz8b62znz89o2w",
"parentId": "cmisc07wl01dr5iddv9qs6op9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110230518A1;0340;1107253\",\"rsmi\":\"N#[C:16][c:15]1[cH:14][c:9]([C:10]([F:11])([F:12])[F:13])[c:8]([N:7]2[C@H:2]([CH3:1])[CH2:3][CH2:4][CH2:5][CH2:6]2)[cH:20][cH:19]1.[OH2:17].[OH2:18]>CO.Cl.[Na+]>[CH3:1][C@@H:2]1[CH2:3][CH2:4][CH2:5][CH2:6][N:7]1[c:8]1[c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][c:15]([C:16](=[O:17])[OH:18])[cH:19][cH:20]1\"}",
"molecule": {
"id": "lhkfgoku2bvz8b62znz89o2w",
"inchikey": "HHHCJOSLUPRUEK-SECBINFHSA-N",
"smiles": "C[C@@H]1CCCCN1c1ccc(C(=O)O)cc1C(F)(F)F"
},
"children": [
{
"id": "cmisc07wl01du5iddcrfffj3f",
"routeId": "cmisc07wl01dq5iddpoj3eezj",
"moleculeId": "tsrn38ywgglsuf8c7ym5yk6z",
"parentId": "cmisc07wl01ds5iddlilkjn85",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tsrn38ywgglsuf8c7ym5yk6z",
"inchikey": "BNMVFPZOEQJNDI-SNVBAGLBSA-N",
"smiles": "C[C@@H]1CCCCN1c1ccc(C#N)cc1C(F)(F)F"
},
"children": []
},
{
"id": "cmisc07wl01dv5idds6c4zx6s",
"routeId": "cmisc07wl01dq5iddpoj3eezj",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisc07wl01ds5iddlilkjn85",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
},
{
"id": "cmisc07wm01dw5iddtwxhz4yx",
"routeId": "cmisc07wl01dq5iddpoj3eezj",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisc07wl01ds5iddlilkjn85",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
}
]
},
{
"id": "cmisc07wl01dt5iddnowxwhl9",
"routeId": "cmisc07wl01dq5iddpoj3eezj",
"moleculeId": "xx2cwth2m27umjj027e1gsgb",
"parentId": "cmisc07wl01dr5iddv9qs6op9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110230518A1;0255;1107200\",\"rsmi\":\"[N:1]#[C:2][c:5]1[cH:6][c:7]2[c:8]([cH:9][cH:10]1)[nH:11][cH:12][n:13]2.[NH2:3][OH:4]>CCO>[NH2:1][C:2](=[N:3][OH:4])[c:5]1[cH:6][c:7]2[c:8]([cH:9][cH:10]1)[nH:11][cH:12][n:13]2\"}",
"molecule": {
"id": "xx2cwth2m27umjj027e1gsgb",
"inchikey": "SOHZNRZEBBMFNP-UHFFFAOYSA-N",
"smiles": "N=C(NO)c1ccc2nc[nH]c2c1"
},
"children": [
{
"id": "cmisc07wm01dx5iddtmcvjw5l",
"routeId": "cmisc07wl01dq5iddpoj3eezj",
"moleculeId": "nykdzlfyz1gkrhug9dd1k8d3",
"parentId": "cmisc07wl01dt5iddnowxwhl9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110230518A1;0254;1107199\",\"rsmi\":\"O=[CH:10]O.[N:1]#[C:2][c:3]1[cH:4][c:5]([NH2:11])[c:6]([NH2:9])[cH:7][cH:8]1>>[N:1]#[C:2][c:3]1[cH:4][c:5]2[c:6]([cH:7][cH:8]1)[nH:9][cH:10][n:11]2\"}",
"molecule": {
"id": "nykdzlfyz1gkrhug9dd1k8d3",
"inchikey": "NICYTXJGZRYCEQ-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc2nc[nH]c2c1"
},
"children": [
{
"id": "cmisc07wm01dz5iddld7fyuxh",
"routeId": "cmisc07wl01dq5iddpoj3eezj",
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"parentId": "cmisc07wm01dx5iddtmcvjw5l",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bnq72oxfnfdmdl1ipmy4jca8",
"inchikey": "VWLLPPSBBHDXHK-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(N)c(N)c1"
},
"children": []
},
{
"id": "cmisc07wm01e05idddx9ts7xc",
"routeId": "cmisc07wl01dq5iddpoj3eezj",
"moleculeId": "dyeojncnbz3zhmr7p10rfdd4",
"parentId": "cmisc07wm01dx5iddtmcvjw5l",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dyeojncnbz3zhmr7p10rfdd4",
"inchikey": "BDAGIHXWWSANSR-UHFFFAOYSA-N",
"smiles": "O=CO"
},
"children": []
}
]
},
{
"id": "cmisc07wm01dy5iddz6ghyuco",
"routeId": "cmisc07wl01dq5iddpoj3eezj",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisc07wl01dt5iddnowxwhl9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
}
]
}
]
}
}