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
f19b6a247fb609be470f5eb7525c7004256cb804ece29e36837a6353fa7a30a8
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a0v00ip7qddt365wjom",
"signature": "f19b6a247fb609be470f5eb7525c7004256cb804ece29e36837a6353fa7a30a8",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0a0v00io7qddv2dezc7c",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09626",
"moleculeId": "agmoy6ohr9tv3ujs56ad6zb7",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "agmoy6ohr9tv3ujs56ad6zb7",
"inchikey": "YOQGGCFKSKMQRS-UHFFFAOYSA-N",
"smiles": "OCc1ccc2[nH]cc(CCN3CCN(c4nccc5[nH]ccc45)CC3)c2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a0v00iq7qddv337do1x",
"routeId": "cmisc0a0v00ip7qddt365wjom",
"moleculeId": "agmoy6ohr9tv3ujs56ad6zb7",
"parentId": null,
"reactionStepId": "koaw1dyvq50wowegd2ogcf02",
"isLeaf": false,
"molecule": {
"id": "agmoy6ohr9tv3ujs56ad6zb7",
"inchikey": "YOQGGCFKSKMQRS-UHFFFAOYSA-N",
"smiles": "OCc1ccc2[nH]cc(CCN3CCN(c4nccc5[nH]ccc45)CC3)c2c1"
},
"reactionStep": {
"id": "koaw1dyvq50wowegd2ogcf02",
"reactionHash": "02e2196d84a3616f1097ea3185e2a700c9196a5082daf4e21158ce71e0c8577f",
"template": null,
"metadata": "{\"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\"}"
},
"children": [
{
"id": "cmisc0a0v00ir7qdd4pkz00ki",
"routeId": "cmisc0a0v00ip7qddt365wjom",
"moleculeId": "zoilcmdttpnrhshl1ndlr5u9",
"parentId": "cmisc0a0v00iq7qddv337do1x",
"reactionStepId": "tv0aeusk2hjbz2dorh5dkd62",
"isLeaf": false,
"molecule": {
"id": "zoilcmdttpnrhshl1ndlr5u9",
"inchikey": "GRWXRXKBDMEEJI-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc2[nH]cc(CCN3CCN(c4nccc5[nH]ccc45)CC3)c2c1"
},
"reactionStep": {
"id": "tv0aeusk2hjbz2dorh5dkd62",
"reactionHash": "73ac73aca114644549258b82987339c012eac5adefc8df807dc63592c7b5c239",
"template": null,
"metadata": "{\"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\"}"
},
"children": [
{
"id": "cmisc0a0v00is7qddnfmy0ezl",
"routeId": "cmisc0a0v00ip7qddt365wjom",
"moleculeId": "zeewpkl9dzir8bs7pss3fa96",
"parentId": "cmisc0a0v00ir7qdd4pkz00ki",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "zeewpkl9dzir8bs7pss3fa96",
"inchikey": "KKIGSPXGBUUERK-UHFFFAOYSA-N",
"smiles": "Brc1ccc2[nH]cc(CCN3CCN(c4nccc5[nH]ccc45)CC3)c2c1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0a0w00it7qddmymjnvjp",
"routeId": "cmisc0a0v00ip7qddt365wjom",
"moleculeId": "hw2999rtnway9imoo75xramw",
"parentId": "cmisc0a0v00ir7qdd4pkz00ki",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "hw2999rtnway9imoo75xramw",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}