Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=c1nc(OCCc2cc(F)c(Oc3cnc(C(F)(F)F)nc3)c(F)c2)[nH]cc1Cc1cncnc1
InChiKey
UCOFNXPKFXHWCV-UHFFFAOYSA-N
Route Content Hash
ba9ff05b33cd8b6c21bb60f7b21d9c3bd7f3ce5851dd21982ac5a0a725a7e330
Route Signature
929c3b4a0c03c52e98eb39fabf6358fe9afe109c0a4ad89ef8d8baf0f80199c1
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": "cmisc0aas01i87qddswxsoqae",
"signature": "929c3b4a0c03c52e98eb39fabf6358fe9afe109c0a4ad89ef8d8baf0f80199c1",
"contentHash": "ba9ff05b33cd8b6c21bb60f7b21d9c3bd7f3ce5851dd21982ac5a0a725a7e330",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0aas01i77qddngacbts3",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-05974",
"moleculeId": "dhcbc0wwycly8af5ojkpto29",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "dhcbc0wwycly8af5ojkpto29",
"inchikey": "UCOFNXPKFXHWCV-UHFFFAOYSA-N",
"smiles": "O=c1nc(OCCc2cc(F)c(Oc3cnc(C(F)(F)F)nc3)c(F)c2)[nH]cc1Cc1cncnc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aat01i97qddxotl0bag",
"routeId": "cmisc0aas01i87qddswxsoqae",
"moleculeId": "dhcbc0wwycly8af5ojkpto29",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09174968B2;1025;1685850\",\"rsmi\":\"CO[C:2](=[O:1])[CH:29]([CH:28]=O)[CH2:30][c:31]1[cH:32][n:33][cH:34][n:35][cH:36]1.[NH:3]=[C:4]([O:5][CH2:6][CH2:7][c:8]1[cH:9][c:10]([F:11])[c:12]([O:13][c:14]2[cH:15][n:16][c:17]([C:18]([F:19])([F:20])[F:21])[n:22][cH:23]2)[c:24]([F:25])[cH:26]1)[NH2:27]>C1COCCO1.O=C(O)C(F)(F)F.O=C(O)O.[K+].[K+]>[O:1]=[c:2]1[n:3][c:4]([O:5][CH2:6][CH2:7][c:8]2[cH:9][c:10]([F:11])[c:12]([O:13][c:14]3[cH:15][n:16][c:17]([C:18]([F:19])([F:20])[F:21])[n:22][cH:23]3)[c:24]([F:25])[cH:26]2)[nH:27][cH:28][c:29]1[CH2:30][c:31]1[cH:32][n:33][cH:34][n:35][cH:36]1\"}",
"molecule": {
"id": "dhcbc0wwycly8af5ojkpto29",
"inchikey": "UCOFNXPKFXHWCV-UHFFFAOYSA-N",
"smiles": "O=c1nc(OCCc2cc(F)c(Oc3cnc(C(F)(F)F)nc3)c(F)c2)[nH]cc1Cc1cncnc1"
},
"children": [
{
"id": "cmisc0aat01ia7qddgsllhywh",
"routeId": "cmisc0aas01i87qddswxsoqae",
"moleculeId": "i245j6y9myy4iinpd2lnfjom",
"parentId": "cmisc0aat01i97qddxotl0bag",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09174968B2;0155;1685551\",\"rsmi\":\"CO[CH:6]=[O:7].[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:8][c:9]1[cH:10][n:11][cH:12][n:13][cH:14]1>C1CCOC1.CC(C)(C)O.[K+]>[CH3:1][O:2][C:3](=[O:4])[CH:5]([CH:6]=[O:7])[CH2:8][c:9]1[cH:10][n:11][cH:12][n:13][cH:14]1\"}",
"molecule": {
"id": "i245j6y9myy4iinpd2lnfjom",
"inchikey": "HHVUZJQIKUTDFI-UHFFFAOYSA-N",
"smiles": "COC(=O)C(C=O)Cc1cncnc1"
},
"children": [
{
"id": "cmisc0aat01ic7qddrv932hg7",
"routeId": "cmisc0aas01i87qddswxsoqae",
"moleculeId": "eey5g64rqehn1vrc8et8h9zb",
"parentId": "cmisc0aat01ia7qddgsllhywh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09174968B2;0153;1685550\",\"rsmi\":\"[CH3:1][O:2][C:3](=[O:4])/[CH:5]=[CH:6]/[c:7]1[cH:8][n:9][cH:10][n:11][cH:12]1>CO.[Pd]>[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][c:7]1[cH:8][n:9][cH:10][n:11][cH:12]1\"}",
"molecule": {
"id": "eey5g64rqehn1vrc8et8h9zb",
"inchikey": "IETPBWLTYJTNJG-UHFFFAOYSA-N",
"smiles": "COC(=O)CCc1cncnc1"
},
"children": [
{
"id": "cmisc0aat01ie7qddb1mrcmmm",
"routeId": "cmisc0aas01i87qddswxsoqae",
"moleculeId": "o651zgjcmj325o090dzvcvr6",
"parentId": "cmisc0aat01ic7qddrv932hg7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09174968B2;0151;1685549\",\"rsmi\":\"Br[c:7]1[cH:8][n:9][cH:10][n:11][cH:12]1.[CH3:1][O:2][C:3](=[O:4])[CH:5]=[CH2:6]>CC(=O)O.CC(=O)O.CN(C)C=O.Cc1ccccc1P(c1ccccc1C)c1ccccc1C.[Pd+2]>[CH3:1][O:2][C:3](=[O:4])/[CH:5]=[CH:6]/[c:7]1[cH:8][n:9][cH:10][n:11][cH:12]1\"}",
"molecule": {
"id": "o651zgjcmj325o090dzvcvr6",
"inchikey": "XGHMTMQOSKKDGC-NSCUHMNNSA-N",
"smiles": "COC(=O)/C=C/c1cncnc1"
},
"children": [
{
"id": "cmisc0aat01if7qddm5ek7t5x",
"routeId": "cmisc0aas01i87qddswxsoqae",
"moleculeId": "myxj5otjqhftbffala9qqyie",
"parentId": "cmisc0aat01ie7qddb1mrcmmm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "myxj5otjqhftbffala9qqyie",
"inchikey": "GYCPLYCTMDTEPU-UHFFFAOYSA-N",
"smiles": "Brc1cncnc1"
},
"children": []
},
{
"id": "cmisc0aau01ig7qddlz0adh7o",
"routeId": "cmisc0aas01i87qddswxsoqae",
"moleculeId": "ifuufta8m2ss4tswaaldwwpq",
"parentId": "cmisc0aat01ie7qddb1mrcmmm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ifuufta8m2ss4tswaaldwwpq",
"inchikey": "BAPJBEWLBFYGME-UHFFFAOYSA-N",
"smiles": "C=CC(=O)OC"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0aat01id7qddpuuo78qo",
"routeId": "cmisc0aas01i87qddswxsoqae",
"moleculeId": "gpw6zcvy0t7v4yg37y6v8d13",
"parentId": "cmisc0aat01ia7qddgsllhywh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gpw6zcvy0t7v4yg37y6v8d13",
"inchikey": "TZIHFWKZFHZASV-UHFFFAOYSA-N",
"smiles": "COC=O"
},
"children": []
}
]
},
{
"id": "cmisc0aat01ib7qdddntupuav",
"routeId": "cmisc0aas01i87qddswxsoqae",
"moleculeId": "o1dgosc0fji58dsan6s3s8kv",
"parentId": "cmisc0aat01i97qddxotl0bag",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "o1dgosc0fji58dsan6s3s8kv",
"inchikey": "AIWJZWLWMNKFMX-UHFFFAOYSA-N",
"smiles": "N=C(N)OCCc1cc(F)c(Oc2cnc(C(F)(F)F)nc2)c(F)c1"
},
"children": []
}
]
}
}