Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(NCC(=O)N(CC1CCN(Cc2ccc(Cl)cc2)CC1)CC(c1ccccc1)c1ccccc1)c1ccccc1
InChiKey
DOWAVSFFUPKTIN-UHFFFAOYSA-N
Route Content Hash
c8710c0a71cf8ce82374bbe21d15eb1bc27b9a06e608a0b29ea10179a99c1710
Route Signature
54638440fdc8f658efc759912ac125f6a0cea655848681b5d8016d6234e3b4ea
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzv500s219ddsm02roce",
"signature": "54638440fdc8f658efc759912ac125f6a0cea655848681b5d8016d6234e3b4ea",
"contentHash": "c8710c0a71cf8ce82374bbe21d15eb1bc27b9a06e608a0b29ea10179a99c1710",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzzv500s119ddlkicz9z1",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-04593",
"moleculeId": "gve5n5055ulzjzg311gpiehh",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "gve5n5055ulzjzg311gpiehh",
"inchikey": "DOWAVSFFUPKTIN-UHFFFAOYSA-N",
"smiles": "O=C(NCC(=O)N(CC1CCN(Cc2ccc(Cl)cc2)CC1)CC(c1ccccc1)c1ccccc1)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzv500s319ddygmbs9k0",
"routeId": "cmisbzzv500s219ddsm02roce",
"moleculeId": "gve5n5055ulzjzg311gpiehh",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06410566B1;;561079\",\"rsmi\":\"O[C:5]([CH2:4][NH:3][C:2](=[O:1])[c:37]1[cH:38][cH:39][cH:40][cH:41][cH:42]1)=[O:6].[NH:7]([CH2:8][CH:9]1[CH2:10][CH2:11][N:12]([CH2:13][c:14]2[cH:15][cH:16][c:17]([Cl:18])[cH:19][cH:20]2)[CH2:21][CH2:22]1)[CH2:23][CH:24]([c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1)[c:31]1[cH:32][cH:33][cH:34][cH:35][cH:36]1>CN(C)C(On1nnc2ccccc21)=[N+](C)C.ClCCl.F[PH](F)(F)(F)(F)F.On1nnc2ccccc21>[O:1]=[C:2]([NH:3][CH2:4][C:5](=[O:6])[N:7]([CH2:8][CH:9]1[CH2:10][CH2:11][N:12]([CH2:13][c:14]2[cH:15][cH:16][c:17]([Cl:18])[cH:19][cH:20]2)[CH2:21][CH2:22]1)[CH2:23][CH:24]([c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1)[c:31]1[cH:32][cH:33][cH:34][cH:35][cH:36]1)[c:37]1[cH:38][cH:39][cH:40][cH:41][cH:42]1\"}",
"molecule": {
"id": "gve5n5055ulzjzg311gpiehh",
"inchikey": "DOWAVSFFUPKTIN-UHFFFAOYSA-N",
"smiles": "O=C(NCC(=O)N(CC1CCN(Cc2ccc(Cl)cc2)CC1)CC(c1ccccc1)c1ccccc1)c1ccccc1"
},
"children": [
{
"id": "cmisbzzv600s419ddnaejwi4a",
"routeId": "cmisbzzv500s219ddsm02roce",
"moleculeId": "iqd2gvfy25n0by7hzw8q2no0",
"parentId": "cmisbzzv500s319ddygmbs9k0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06410566B1;;561078\",\"rsmi\":\"O=[CH:13][CH:14]([c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1)[c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1.[Cl:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][N:7]2[CH2:8][CH2:9][CH:10]([CH2:11][NH2:12])[CH2:27][CH2:28]2)[cH:29][cH:30]1>CO.B>[Cl:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][N:7]2[CH2:8][CH2:9][CH:10]([CH2:11][NH:12][CH2:13][CH:14]([c:15]3[cH:16][cH:17][cH:18][cH:19][cH:20]3)[c:21]3[cH:22][cH:23][cH:24][cH:25][cH:26]3)[CH2:27][CH2:28]2)[cH:29][cH:30]1\"}",
"molecule": {
"id": "iqd2gvfy25n0by7hzw8q2no0",
"inchikey": "DCTXXLRYQXLRBV-UHFFFAOYSA-N",
"smiles": "Clc1ccc(CN2CCC(CNCC(c3ccccc3)c3ccccc3)CC2)cc1"
},
"children": [
{
"id": "cmisbzzv600s619ddxx4rf76w",
"routeId": "cmisbzzv500s219ddsm02roce",
"moleculeId": "u2nq29ftqyp227db25eht4ln",
"parentId": "cmisbzzv600s419ddnaejwi4a",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06410566B1;;561075\",\"rsmi\":\"Cl[CH2:7][c:8]1[cH:9][cH:10][c:11]([Cl:12])[cH:13][cH:14]1.[NH2:1][CH2:2][CH:3]1[CH2:4][CH2:5][NH:6][CH2:15][CH2:16]1>CC#N.O=C(O)O.[K+].[K+]>[NH2:1][CH2:2][CH:3]1[CH2:4][CH2:5][N:6]([CH2:7][c:8]2[cH:9][cH:10][c:11]([Cl:12])[cH:13][cH:14]2)[CH2:15][CH2:16]1\"}",
"molecule": {
"id": "u2nq29ftqyp227db25eht4ln",
"inchikey": "WHVIVCBGEGNBKW-UHFFFAOYSA-N",
"smiles": "NCC1CCN(Cc2ccc(Cl)cc2)CC1"
},
"children": [
{
"id": "cmisbzzv600s819ddybsrcrvq",
"routeId": "cmisbzzv500s219ddsm02roce",
"moleculeId": "u9wax9icbz72zczcom995z7u",
"parentId": "cmisbzzv600s619ddxx4rf76w",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "u9wax9icbz72zczcom995z7u",
"inchikey": "JQZAEUFPPSRDOP-UHFFFAOYSA-N",
"smiles": "ClCc1ccc(Cl)cc1"
},
"children": []
},
{
"id": "cmisbzzv600s919dd1fywm49e",
"routeId": "cmisbzzv500s219ddsm02roce",
"moleculeId": "kfgfibsfhjel8x4gh9i60aag",
"parentId": "cmisbzzv600s619ddxx4rf76w",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kfgfibsfhjel8x4gh9i60aag",
"inchikey": "LTEKQAPRXFBRNN-UHFFFAOYSA-N",
"smiles": "NCC1CCNCC1"
},
"children": []
}
]
},
{
"id": "cmisbzzv600s719ddf8wy2is6",
"routeId": "cmisbzzv500s219ddsm02roce",
"moleculeId": "gbrgo4z4yvamyxiiae0co0hy",
"parentId": "cmisbzzv600s419ddnaejwi4a",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gbrgo4z4yvamyxiiae0co0hy",
"inchikey": "HLLGFGBLKOIZOM-UHFFFAOYSA-N",
"smiles": "O=CC(c1ccccc1)c1ccccc1"
},
"children": []
}
]
},
{
"id": "cmisbzzv600s519ddcquxie4c",
"routeId": "cmisbzzv500s219ddsm02roce",
"moleculeId": "j70bvlehes9egrcwxhx5nkng",
"parentId": "cmisbzzv500s319ddygmbs9k0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "j70bvlehes9egrcwxhx5nkng",
"inchikey": "QIAFMBKCNZACKA-UHFFFAOYSA-N",
"smiles": "O=C(O)CN=C(O)c1ccccc1"
},
"children": []
}
]
}
}