Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N1CCC(Oc2cc(Br)cc(C#N)c2)CC1
InChiKey
KOMGUYJTFGJRBN-UHFFFAOYSA-N
Route Content Hash
e2c16c6afbf6d427949ad58c4e8221a61ed790cd6966061e2ee674e823d14db0
Route Signature
1140143c3e9c030b6fe328405eaa9ed215c3b93ed9b6c094a025595c21b80b37
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0af201xz7qddl0w794p0",
"signature": "1140143c3e9c030b6fe328405eaa9ed215c3b93ed9b6c094a025595c21b80b37",
"contentHash": "e2c16c6afbf6d427949ad58c4e8221a61ed790cd6966061e2ee674e823d14db0",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0af201xy7qdd9uynij9k",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-09673",
"moleculeId": "x5l2d6p43r8fc9p9r55owa02",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "x5l2d6p43r8fc9p9r55owa02",
"inchikey": "KOMGUYJTFGJRBN-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(Oc2cc(Br)cc(C#N)c2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0af301y07qddc71v3w3q",
"routeId": "cmisc0af201xz7qddl0w794p0",
"moleculeId": "x5l2d6p43r8fc9p9r55owa02",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08933085B2;0932;1566246\",\"rsmi\":\"O/[N:20]=[CH:19]/[c:18]1[cH:17][c:15]([Br:16])[cH:14][c:13]([O:12][CH:11]2[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:23][CH2:22]2)[cH:21]1>CCOC(C)=O.CS(=O)(=O)Cl.O=S(=O)(O)O.[Cu+2].c1ccncc1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([O:12][c:13]2[cH:14][c:15]([Br:16])[cH:17][c:18]([C:19]#[N:20])[cH:21]2)[CH2:22][CH2:23]1\"}",
"molecule": {
"id": "x5l2d6p43r8fc9p9r55owa02",
"inchikey": "KOMGUYJTFGJRBN-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(Oc2cc(Br)cc(C#N)c2)CC1"
},
"children": [
{
"id": "cmisc0af301y17qddaec0nbj9",
"routeId": "cmisc0af201xz7qddl0w794p0",
"moleculeId": "fu8p538dir7j505yq18tjk6l",
"parentId": "cmisc0af301y07qddc71v3w3q",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08933085B2;0931;1566245\",\"rsmi\":\"O=[CH:19][c:18]1[cH:17][c:15]([Br:16])[cH:14][c:13]([O:12][CH:11]2[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:24][CH2:23]2)[cH:22]1.[NH2:20][OH:21]>CC(=O)O.CCO.Cl.O.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([O:12][c:13]2[cH:14][c:15]([Br:16])[cH:17][c:18](/[CH:19]=[N:20]/[OH:21])[cH:22]2)[CH2:23][CH2:24]1\"}",
"molecule": {
"id": "fu8p538dir7j505yq18tjk6l",
"inchikey": "QVIRDTYRXOZALT-YBFXNURJSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(Oc2cc(Br)cc(/C=N/O)c2)CC1"
},
"children": [
{
"id": "cmisc0af301y27qddsozlgq7t",
"routeId": "cmisc0af201xz7qddl0w794p0",
"moleculeId": "ycriegg44haesj1396typsvf",
"parentId": "cmisc0af301y17qddaec0nbj9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08933085B2;0930;1566244\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([O:12][c:13]2[cH:14][c:15]([Br:16])[cH:17][c:18]([CH2:19][OH:20])[cH:21]2)[CH2:22][CH2:23]1>CC(=O)OI1(OC(C)=O)(OC(C)=O)OC(=O)c2ccccc21.ClCCl.O=C(O)O.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([O:12][c:13]2[cH:14][c:15]([Br:16])[cH:17][c:18]([CH:19]=[O:20])[cH:21]2)[CH2:22][CH2:23]1\"}",
"molecule": {
"id": "ycriegg44haesj1396typsvf",
"inchikey": "DCUFCCCRTSCBAG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(Oc2cc(Br)cc(C=O)c2)CC1"
},
"children": [
{
"id": "cmisc0af301y47qddnzw14gd0",
"routeId": "cmisc0af201xz7qddl0w794p0",
"moleculeId": "ksym61mffudtob0qas9ajvav",
"parentId": "cmisc0af301y27qddsozlgq7t",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08933085B2;0929;1566243\",\"rsmi\":\"C[O:20][C:19](=O)[c:18]1[cH:17][c:15]([Br:16])[cH:14][c:13]([O:12][CH:11]2[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:23][CH2:22]2)[cH:21]1>C1CCOC1.B.[Li+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([O:12][c:13]2[cH:14][c:15]([Br:16])[cH:17][c:18]([CH2:19][OH:20])[cH:21]2)[CH2:22][CH2:23]1\"}",
"molecule": {
"id": "ksym61mffudtob0qas9ajvav",
"inchikey": "VJTBZVHZUHIHCF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(Oc2cc(Br)cc(CO)c2)CC1"
},
"children": [
{
"id": "cmisc0af301y57qddl1742x2x",
"routeId": "cmisc0af201xz7qddl0w794p0",
"moleculeId": "dqj1zcxobtxnq8mn8zagk1b6",
"parentId": "cmisc0af301y47qddnzw14gd0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dqj1zcxobtxnq8mn8zagk1b6",
"inchikey": "XFJLEXGVHBPMKU-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Br)cc(OC2CCN(C(=O)OC(C)(C)C)CC2)c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0af301y37qddlk7uf30k",
"routeId": "cmisc0af201xz7qddl0w794p0",
"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
"parentId": "cmisc0af301y17qddaec0nbj9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b3s0omgftr7h7fhmhw87veqp",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"children": []
}
]
}
]
}
}