Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
OCc1ccc2[nH]cc(CCN3CCN(c4nccc5[nH]ccc45)CC3)c2c1
InChiKey
YOQGGCFKSKMQRS-UHFFFAOYSA-N
Route Signature
c014c8a5e514658c6e38da458cdb7d85effd745f17162278ee6556273576898f
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_7fea5919fee25534a5bac7bb",
"signature": "c014c8a5e514658c6e38da458cdb7d85effd745f17162278ee6556273576898f",
"contentHash": "1d913a5af81817be9cdd80af12e81c5b32f09b7c517cf860437b3aebd15f8c99",
"length": 2,
"isConvergent": false
},
"target": {
"id": "sa_073e29d2bffddb3dce513017",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-09626",
"moleculeId": "sa_3dab1d1248320888e62bc260",
"smiles": "OCc1ccc2[nH]cc(CCN3CCN(c4nccc5[nH]ccc45)CC3)c2c1",
"routeLength": 2,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_3dab1d1248320888e62bc260",
"inchikey": "YOQGGCFKSKMQRS-UHFFFAOYSA-N",
"smiles": "OCc1ccc2[nH]cc(CCN3CCN(c4nccc5[nH]ccc45)CC3)c2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16628",
"routeId": "sa_7fea5919fee25534a5bac7bb",
"moleculeId": "sa_3dab1d1248320888e62bc260",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_3dab1d1248320888e62bc260",
"inchikey": "YOQGGCFKSKMQRS-UHFFFAOYSA-N",
"smiles": "OCc1ccc2[nH]cc(CCN3CCN(c4nccc5[nH]ccc45)CC3)c2c1"
},
"smiles": "OCc1ccc2[nH]cc(CCN3CCN(c4nccc5[nH]ccc45)CC3)c2c1",
"reactionStepId": "sa_ba2ae7ca157abe87d9a139a8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20020161228A1;0279;45374\",\"rsmi\":\"[O:1]=[CH:2][c:3]1[cH:4][cH:5][c:6]2[nH:7][cH:8][c:9]([CH2:10][CH2:11][N:12]3[CH2:13][CH2:14][N:15]([c:16]4[n:17][cH:18][cH:19][c:20]5[c:21]4[cH:22][cH:23][nH:24]5)[CH2:25][CH2:26]3)[c:27]2[cH:28]1>CCO.O.B.[Na+]>[OH:1][CH2:2][c:3]1[cH:4][cH:5][c:6]2[nH:7][cH:8][c:9]([CH2:10][CH2:11][N:12]3[CH2:13][CH2:14][N:15]([c:16]4[n:17][cH:18][cH:19][c:20]5[c:21]4[cH:22][cH:23][nH:24]5)[CH2:25][CH2:26]3)[c:27]2[cH:28]1\"},\"mapped_reaction_smiles\":\"[O:1]=[CH:2][c:3]1[cH:4][cH:5][c:6]2[nH:7][cH:8][c:9]([CH2:10][CH2:11][N:12]3[CH2:13][CH2:14][N:15]([c:16]4[n:17][cH:18][cH:19][c:20]5[c:21]4[cH:22][cH:23][nH:24]5)[CH2:25][CH2:26]3)[c:27]2[cH:28]1>CCO.O.B.[Na+]>[OH:1][CH2:2][c:3]1[cH:4][cH:5][c:6]2[nH:7][cH:8][c:9]([CH2:10][CH2:11][N:12]3[CH2:13][CH2:14][N:15]([c:16]4[n:17][cH:18][cH:19][c:20]5[c:21]4[cH:22][cH:23][nH:24]5)[CH2:25][CH2:26]3)[c:27]2[cH:28]1\"}",
"reactionStep": {
"id": "sa_ba2ae7ca157abe87d9a139a8",
"reactionHash": "02e2196d84a3616f1097ea3185e2a700c9196a5082daf4e21158ce71e0c8577f"
},
"children": [
{
"id": "16629",
"routeId": "sa_7fea5919fee25534a5bac7bb",
"moleculeId": "sa_a883f93ba763f300e0b1b8fc",
"parentId": "16628",
"isLeaf": false,
"molecule": {
"id": "sa_a883f93ba763f300e0b1b8fc",
"inchikey": "GRWXRXKBDMEEJI-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc2[nH]cc(CCN3CCN(c4nccc5[nH]ccc45)CC3)c2c1"
},
"smiles": "O=Cc1ccc2[nH]cc(CCN3CCN(c4nccc5[nH]ccc45)CC3)c2c1",
"reactionStepId": "sa_3f9d40163dfb5c854d100044",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20020161228A1;0277;45373\",\"rsmi\":\"Br[c:3]1[cH:4][cH:5][c:6]2[nH:7][cH:8][c:9]([CH2:10][CH2:11][N:12]3[CH2:13][CH2:14][N:15]([c:16]4[n:17][cH:18][cH:19][c:20]5[c:21]4[cH:22][cH:23][nH:24]5)[CH2:25][CH2:26]3)[c:27]2[cH:28]1.CN(C)[CH:2]=[O:1]>C1CCOC1.Cl.[Li]C(C)(C)C.N>[O:1]=[CH:2][c:3]1[cH:4][cH:5][c:6]2[nH:7][cH:8][c:9]([CH2:10][CH2:11][N:12]3[CH2:13][CH2:14][N:15]([c:16]4[n:17][cH:18][cH:19][c:20]5[c:21]4[cH:22][cH:23][nH:24]5)[CH2:25][CH2:26]3)[c:27]2[cH:28]1\"},\"mapped_reaction_smiles\":\"Br[c:3]1[cH:4][cH:5][c:6]2[nH:7][cH:8][c:9]([CH2:10][CH2:11][N:12]3[CH2:13][CH2:14][N:15]([c:16]4[n:17][cH:18][cH:19][c:20]5[c:21]4[cH:22][cH:23][nH:24]5)[CH2:25][CH2:26]3)[c:27]2[cH:28]1.CN(C)[CH:2]=[O:1]>C1CCOC1.Cl.[Li]C(C)(C)C.N>[O:1]=[CH:2][c:3]1[cH:4][cH:5][c:6]2[nH:7][cH:8][c:9]([CH2:10][CH2:11][N:12]3[CH2:13][CH2:14][N:15]([c:16]4[n:17][cH:18][cH:19][c:20]5[c:21]4[cH:22][cH:23][nH:24]5)[CH2:25][CH2:26]3)[c:27]2[cH:28]1\"}",
"reactionStep": {
"id": "sa_3f9d40163dfb5c854d100044",
"reactionHash": "73ac73aca114644549258b82987339c012eac5adefc8df807dc63592c7b5c239"
},
"children": [
{
"id": "16630",
"routeId": "sa_7fea5919fee25534a5bac7bb",
"moleculeId": "sa_5ccb16ad4a9c69198e87ec14",
"parentId": "16629",
"isLeaf": true,
"molecule": {
"id": "sa_5ccb16ad4a9c69198e87ec14",
"inchikey": "KKIGSPXGBUUERK-UHFFFAOYSA-N",
"smiles": "Brc1ccc2[nH]cc(CCN3CCN(c4nccc5[nH]ccc45)CC3)c2c1"
},
"smiles": "Brc1ccc2[nH]cc(CCN3CCN(c4nccc5[nH]ccc45)CC3)c2c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16631",
"routeId": "sa_7fea5919fee25534a5bac7bb",
"moleculeId": "sa_e0b5e93d36242e79e81ef68c",
"parentId": "16629",
"isLeaf": true,
"molecule": {
"id": "sa_e0b5e93d36242e79e81ef68c",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"smiles": "CN(C)C=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}