Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1CCC(c2c[nH]c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cc23)CC1
InChiKey
RNPRYQRTEHDXPF-UHFFFAOYSA-N
Route Content Hash
23a7a1140aad072de0aa5073541a6cbadad222021bfdf327c19ff61d0696ff17
Route Signature
5cab8b86e57f7f79f34711f791288370e44166a35f93e2d3b188536a4a829240
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": "cmisc005y01wi19ddtnqy0n0q",
"signature": "5cab8b86e57f7f79f34711f791288370e44166a35f93e2d3b188536a4a829240",
"contentHash": "23a7a1140aad072de0aa5073541a6cbadad222021bfdf327c19ff61d0696ff17",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0d01016na8dd6un1hm24",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-03175",
"moleculeId": "of69pxaqfo9eczxdbfjhrg4m",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "of69pxaqfo9eczxdbfjhrg4m",
"inchikey": "RNPRYQRTEHDXPF-UHFFFAOYSA-N",
"smiles": "CN1CCC(c2c[nH]c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cc23)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc005y01wj19ddgyvyzimu",
"routeId": "cmisc005y01wi19ddtnqy0n0q",
"moleculeId": "of69pxaqfo9eczxdbfjhrg4m",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06358972B1;;547307\",\"rsmi\":\"O=[CH:13][c:12]1[cH:11][cH:10][c:9]2[nH:8][cH:7][c:6]([CH:5]3[CH2:4][CH2:3][N:2]([CH3:1])[CH2:26][CH2:25]3)[c:24]2[cH:23]1.[NH2:14][c:15]1[c:16]([NH2:22])[cH:17][c:18]([Cl:19])[cH:20][cH:21]1>O=[N+]([O-])c1ccccc1>[CH3:1][N:2]1[CH2:3][CH2:4][CH:5]([c:6]2[cH:7][nH:8][c:9]3[cH:10][cH:11][c:12](-[c:13]4[n:14][c:15]5[c:16]([cH:17][c:18]([Cl:19])[cH:20][cH:21]5)[nH:22]4)[cH:23][c:24]23)[CH2:25][CH2:26]1\"}",
"molecule": {
"id": "of69pxaqfo9eczxdbfjhrg4m",
"inchikey": "RNPRYQRTEHDXPF-UHFFFAOYSA-N",
"smiles": "CN1CCC(c2c[nH]c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cc23)CC1"
},
"children": [
{
"id": "cmisc005y01wk19dd9klv2ll1",
"routeId": "cmisc005y01wi19ddtnqy0n0q",
"moleculeId": "aggghc8z3dlnwlzk0503qox9",
"parentId": "cmisc005y01wj19ddgyvyzimu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06358972B1;;547267\",\"rsmi\":\"Br[c:12]1[cH:11][cH:10][c:9]2[nH:8][cH:7][c:6]([CH:5]3[CH2:4][CH2:3][N:2]([CH3:1])[CH2:18][CH2:17]3)[c:16]2[cH:15]1.CN(C)[CH:13]=[O:14]>C1CCOC1.[HH].[K+].[Li]C(C)(C)C>[CH3:1][N:2]1[CH2:3][CH2:4][CH:5]([c:6]2[cH:7][nH:8][c:9]3[cH:10][cH:11][c:12]([CH:13]=[O:14])[cH:15][c:16]23)[CH2:17][CH2:18]1\"}",
"molecule": {
"id": "aggghc8z3dlnwlzk0503qox9",
"inchikey": "CYXGCGKHTBEZHS-UHFFFAOYSA-N",
"smiles": "CN1CCC(c2c[nH]c3ccc(C=O)cc23)CC1"
},
"children": [
{
"id": "cmisc005z01wm19dd8xfd6pq6",
"routeId": "cmisc005y01wi19ddtnqy0n0q",
"moleculeId": "hw2999rtnway9imoo75xramw",
"parentId": "cmisc005y01wk19dd9klv2ll1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hw2999rtnway9imoo75xramw",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"children": []
},
{
"id": "cmisc005z01wn19dd2mckv4ft",
"routeId": "cmisc005y01wi19ddtnqy0n0q",
"moleculeId": "vue6opy9gqb6aavfh04hqjea",
"parentId": "cmisc005y01wk19dd9klv2ll1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06358972B1;;547280\",\"rsmi\":\"[CH3:1][N:2]1[CH2:3][CH:4]=[C:5]([c:6]2[cH:7][nH:8][c:9]3[cH:10][cH:11][c:12]([Br:13])[cH:14][c:15]23)[CH2:16][CH2:17]1>C1CCOC1.O=[Pt].[H][H]>[CH3:1][N:2]1[CH2:3][CH2:4][CH:5]([c:6]2[cH:7][nH:8][c:9]3[cH:10][cH:11][c:12]([Br:13])[cH:14][c:15]23)[CH2:16][CH2:17]1\"}",
"molecule": {
"id": "vue6opy9gqb6aavfh04hqjea",
"inchikey": "OWTKCABHRSIAJY-UHFFFAOYSA-N",
"smiles": "CN1CCC(c2c[nH]c3ccc(Br)cc23)CC1"
},
"children": [
{
"id": "cmisc005z01wo19dd545kd9ta",
"routeId": "cmisc005y01wi19ddtnqy0n0q",
"moleculeId": "shjl9749tznnmnt6xo8lfo1w",
"parentId": "cmisc005z01wn19dd2mckv4ft",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06358972B1;;547279\",\"rsmi\":\"O=[C:5]1[CH2:4][CH2:3][N:2]([CH3:1])[CH2:17][CH2:16]1.[cH:6]1[cH:7][nH:8][c:9]2[cH:10][cH:11][c:12]([Br:13])[cH:14][c:15]12>CO.O.[K+].O>[CH3:1][N:2]1[CH2:3][CH:4]=[C:5]([c:6]2[cH:7][nH:8][c:9]3[cH:10][cH:11][c:12]([Br:13])[cH:14][c:15]23)[CH2:16][CH2:17]1\"}",
"molecule": {
"id": "shjl9749tznnmnt6xo8lfo1w",
"inchikey": "IRJNNZSKGXPISD-UHFFFAOYSA-N",
"smiles": "CN1CC=C(c2c[nH]c3ccc(Br)cc23)CC1"
},
"children": [
{
"id": "cmisc005z01wp19ddiz8c3d90",
"routeId": "cmisc005y01wi19ddtnqy0n0q",
"moleculeId": "uo53qqij74th5s554qxo90my",
"parentId": "cmisc005z01wo19dd545kd9ta",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uo53qqij74th5s554qxo90my",
"inchikey": "VXWVFZFZYXOBTA-UHFFFAOYSA-N",
"smiles": "Brc1ccc2[nH]ccc2c1"
},
"children": []
},
{
"id": "cmisc005z01wq19ddbmfezi64",
"routeId": "cmisc005y01wi19ddtnqy0n0q",
"moleculeId": "pldbq63pjy5olxqtua7g2dk3",
"parentId": "cmisc005z01wo19dd545kd9ta",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pldbq63pjy5olxqtua7g2dk3",
"inchikey": "HUUPVABNAQUEJW-UHFFFAOYSA-N",
"smiles": "CN1CCC(=O)CC1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc005y01wl19dd8khibkkk",
"routeId": "cmisc005y01wi19ddtnqy0n0q",
"moleculeId": "jf52ucy3gwfq3yp7o8mbyxa8",
"parentId": "cmisc005y01wj19ddgyvyzimu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jf52ucy3gwfq3yp7o8mbyxa8",
"inchikey": "BXIXXXYDDJVHDL-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Cl)cc1N"
},
"children": []
}
]
}
}