Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)c1cc(C#N)c(C2CC2)cc1C
InChiKey
JRLPNHGWPOTGJU-UHFFFAOYSA-N
Route Signature
866d8c8d02465876f663131d7cdba69baede2255371a70fa82cf033a2da16c2f
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0aap01hw7qdddtjlgjju",
"signature": "866d8c8d02465876f663131d7cdba69baede2255371a70fa82cf033a2da16c2f",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0aap01hv7qdd1znl1h2y",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-04206",
"moleculeId": "azhd2v52cqe32cjppi4iumoo",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "azhd2v52cqe32cjppi4iumoo",
"inchikey": "JRLPNHGWPOTGJU-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(C#N)c(C2CC2)cc1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aaq01hx7qddbro2xqeo",
"routeId": "cmisc0aap01hw7qdddtjlgjju",
"moleculeId": "azhd2v52cqe32cjppi4iumoo",
"parentId": null,
"reactionStepId": "qgtrbvm9txowoli5hi9y5j1x",
"isLeaf": false,
"molecule": {
"id": "azhd2v52cqe32cjppi4iumoo",
"inchikey": "JRLPNHGWPOTGJU-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(C#N)c(C2CC2)cc1C"
},
"reactionStep": {
"id": "qgtrbvm9txowoli5hi9y5j1x",
"reactionHash": "5beeb70deb7d636f72c16a877bc980a031b53df571094b163665d6f08284b163",
"template": null,
"metadata": "{\"ID\":\"US08871790B2;1586;1532554\",\"rsmi\":\"I[c:13]1[c:9]([CH:10]2[CH2:11][CH2:12]2)[cH:8][c:6]([CH3:7])[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:16]1.[CH:14]#[N:15]>CN(C)C=O.C#N.[Zn+2].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH3:7])[cH:8][c:9]([CH:10]2[CH2:11][CH2:12]2)[c:13]([C:14]#[N:15])[cH:16]1\"}"
},
"children": [
{
"id": "cmisc0aaq01hy7qddlt912b8o",
"routeId": "cmisc0aap01hw7qdddtjlgjju",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisc0aaq01hx7qddbro2xqeo",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0aaq01hz7qdd69dpfmgw",
"routeId": "cmisc0aap01hw7qdddtjlgjju",
"moleculeId": "b5kp22ig5ufpx7vg4iu91yle",
"parentId": "cmisc0aaq01hx7qddbro2xqeo",
"reactionStepId": "qjw3g7uodke0kwa536dfureh",
"isLeaf": false,
"molecule": {
"id": "b5kp22ig5ufpx7vg4iu91yle",
"inchikey": "AJEOSUOFXOCLAF-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(I)c(C2CC2)cc1C"
},
"reactionStep": {
"id": "qjw3g7uodke0kwa536dfureh",
"reactionHash": "3ab723bd91e654aa571456b4154fd0833394a64a793cbdd8552c41a95b692603",
"template": null,
"metadata": "{\"ID\":\"US08871790B2;1584;1532553\",\"rsmi\":\"I[I:14].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH3:7])[cH:8][c:9]([CH:10]2[CH2:11][CH2:12]2)[cH:13][cH:15]1>CC(=O)O.CCOC(C)=O.O.O=S(=O)(O)O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH3:7])[cH:8][c:9]([CH:10]2[CH2:11][CH2:12]2)[c:13]([I:14])[cH:15]1\"}"
},
"children": [
{
"id": "cmisc0aaq01i07qdd5iszuugw",
"routeId": "cmisc0aap01hw7qdddtjlgjju",
"moleculeId": "eq5zb70z8q0ezxp40wjst68m",
"parentId": "cmisc0aaq01hz7qdd69dpfmgw",
"reactionStepId": "p3vev8z7okxks8de0nkosar7",
"isLeaf": false,
"molecule": {
"id": "eq5zb70z8q0ezxp40wjst68m",
"inchikey": "ULOSWMDGEIECAT-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(C2CC2)cc1C"
},
"reactionStep": {
"id": "p3vev8z7okxks8de0nkosar7",
"reactionHash": "ac87d38a624a63929635616f00492f77790d2e7b6cd343fc3436a9124e7b9f55",
"template": null,
"metadata": "{\"ID\":\"US08871790B2;1582;1532552\",\"rsmi\":\"Br[c:9]1[cH:8][c:6]([CH3:7])[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:14][cH:13]1.OB(O)[CH:10]1[CH2:11][CH2:12]1>CC(=O)O.CC(=O)O.Cc1ccccc1.Cl[Pd]Cl.O.O=C(O)O.[Fe+2].[K+].[K+].[Pd+2]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH3:7])[cH:8][c:9]([CH:10]2[CH2:11][CH2:12]2)[cH:13][cH:14]1\"}"
},
"children": [
{
"id": "cmisc0aar01i27qddjk4hqwy5",
"routeId": "cmisc0aap01hw7qdddtjlgjju",
"moleculeId": "tzbi2nlts6ssqbbi13usxhlq",
"parentId": "cmisc0aaq01i07qdd5iszuugw",
"reactionStepId": "bnr57t4ven448tad7s84psia",
"isLeaf": false,
"molecule": {
"id": "tzbi2nlts6ssqbbi13usxhlq",
"inchikey": "CYEXEOXALMJXDI-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(Br)cc1C"
},
"reactionStep": {
"id": "bnr57t4ven448tad7s84psia",
"reactionHash": "5ca3d020fbfca168f0ae3d1fc034e184c3c06eff8c74dc2c91098c4b9b9c57fe",
"template": null,
"metadata": "{\"ID\":\"US08871790B2;1626;1532557\",\"rsmi\":\"O[C:3](=[O:4])[c:5]1[c:6]([CH3:7])[cH:8][c:9]([Br:10])[cH:11][cH:12]1.[CH3:1][OH:2]>>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH3:7])[cH:8][c:9]([Br:10])[cH:11][cH:12]1\"}"
},
"children": [
{
"id": "cmisc0aar01i47qdd1ax33obo",
"routeId": "cmisc0aap01hw7qdddtjlgjju",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc0aar01i27qddjk4hqwy5",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0aar01i57qdd7rhrawoe",
"routeId": "cmisc0aap01hw7qdddtjlgjju",
"moleculeId": "r8yzseqzlbfsf8ackgtvvwac",
"parentId": "cmisc0aar01i27qddjk4hqwy5",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "r8yzseqzlbfsf8ackgtvvwac",
"inchikey": "RVCJOGNLYVNRDN-UHFFFAOYSA-N",
"smiles": "Cc1cc(Br)ccc1C(=O)O"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0aar01i37qddprtm3a3d",
"routeId": "cmisc0aap01hw7qdddtjlgjju",
"moleculeId": "prxy1iya6ey7gnuprlbh4f77",
"parentId": "cmisc0aaq01i07qdd5iszuugw",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "prxy1iya6ey7gnuprlbh4f77",
"inchikey": "WLVKDFJTYKELLQ-UHFFFAOYSA-N",
"smiles": "OB(O)C1CC1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0aaq01i17qddp0h42tpd",
"routeId": "cmisc0aap01hw7qdddtjlgjju",
"moleculeId": "jgr163woggqzrdt1u6h8sx60",
"parentId": "cmisc0aaq01hz7qdd69dpfmgw",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "jgr163woggqzrdt1u6h8sx60",
"inchikey": "PNDPGZBMCMUPRI-UHFFFAOYSA-N",
"smiles": "II"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}