Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(CO)(CO)NCc1cc2c3ccccc3ccc2c2ccccc12
InChiKey
SBRXTSOCZITGQG-UHFFFAOYSA-N
Route Content Hash
4c6ba0ad74a1b8d92e69034e02ae0e4952369b6b62bc9c196e1a885d7f18b459
Route Signature
829e60fd2e871bb7f48fa211976619c954d6418f01300a58aab776a74b9e6185
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a1a00jy7qddvz1czh6n",
"signature": "829e60fd2e871bb7f48fa211976619c954d6418f01300a58aab776a74b9e6185",
"contentHash": "4c6ba0ad74a1b8d92e69034e02ae0e4952369b6b62bc9c196e1a885d7f18b459",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a1a00jx7qddduyscph6",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-06745",
"moleculeId": "x7r01n68vyxdw5n52jarrjm7",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "x7r01n68vyxdw5n52jarrjm7",
"inchikey": "SBRXTSOCZITGQG-UHFFFAOYSA-N",
"smiles": "CC(CO)(CO)NCc1cc2c3ccccc3ccc2c2ccccc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a1b00jz7qddrljzjdyl",
"routeId": "cmisc0a1a00jy7qddvz1czh6n",
"moleculeId": "x7r01n68vyxdw5n52jarrjm7",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05821387;;420880\",\"rsmi\":\"Br[CH2:8][c:9]1[c:10]2[cH:11][cH:12][cH:13][cH:14][c:15]2[c:16]2[cH:17][cH:18][c:19]3[c:20]([cH:21][cH:22][cH:23][cH:24]3)[c:25]2[cH:26]1.[CH3:1][C:2]([CH2:3][OH:4])([CH2:5][OH:6])[NH2:7]>C1CCOC1.CCN(CC)CC>[CH3:1][C:2]([CH2:3][OH:4])([CH2:5][OH:6])[NH:7][CH2:8][c:9]1[c:10]2[cH:11][cH:12][cH:13][cH:14][c:15]2[c:16]2[cH:17][cH:18][c:19]3[c:20]([cH:21][cH:22][cH:23][cH:24]3)[c:25]2[cH:26]1\"}",
"molecule": {
"id": "x7r01n68vyxdw5n52jarrjm7",
"inchikey": "SBRXTSOCZITGQG-UHFFFAOYSA-N",
"smiles": "CC(CO)(CO)NCc1cc2c3ccccc3ccc2c2ccccc12"
},
"children": [
{
"id": "cmisc0a1b00k07qddvzznz5kb",
"routeId": "cmisc0a1a00jy7qddvz1czh6n",
"moleculeId": "mly2jsa4f8zdp94025eistbl",
"parentId": "cmisc0a1b00jz7qddrljzjdyl",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05821387;;420879\",\"rsmi\":\"O=C1CCC(=O)N1[Br:1].[CH3:2][c:3]1[c:4]2[cH:5][cH:6][cH:7][cH:8][c:9]2[c:10]2[cH:11][cH:12][c:13]3[c:14]([cH:15][cH:16][cH:17][cH:18]3)[c:19]2[cH:20]1>CO.Clc1ccccc1.O=C(OOC(=O)c1ccccc1)c1ccccc1>[Br:1][CH2:2][c:3]1[c:4]2[cH:5][cH:6][cH:7][cH:8][c:9]2[c:10]2[cH:11][cH:12][c:13]3[c:14]([cH:15][cH:16][cH:17][cH:18]3)[c:19]2[cH:20]1\"}",
"molecule": {
"id": "mly2jsa4f8zdp94025eistbl",
"inchikey": "YHLYWVCMCBEVSR-UHFFFAOYSA-N",
"smiles": "BrCc1cc2c3ccccc3ccc2c2ccccc12"
},
"children": [
{
"id": "cmisc0a1b00k27qddesv0zw1h",
"routeId": "cmisc0a1a00jy7qddvz1czh6n",
"moleculeId": "rqsjqqiir0lxcl279hx2zcek",
"parentId": "cmisc0a1b00k07qddvzznz5kb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US05821387;;420878\",\"rsmi\":\"[CH3:1][c:2]1[c:3]2[c:8]([c:9]3[cH:10][cH:11][c:12]4[c:13]([cH:14][cH:15][cH:16][cH:17]4)[c:18]3[cH:19]1)[CH2:7][CH2:6][CH2:5][CH2:4]2>COCCOCCOCCOC.[Pd]>[CH3:1][c:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[c:9]2[cH:10][cH:11][c:12]3[c:13]([cH:14][cH:15][cH:16][cH:17]3)[c:18]2[cH:19]1\"}",
"molecule": {
"id": "rqsjqqiir0lxcl279hx2zcek",
"inchikey": "ASVDRLYVNFOSCI-UHFFFAOYSA-N",
"smiles": "Cc1cc2c3ccccc3ccc2c2ccccc12"
},
"children": [
{
"id": "cmisc0a1b00k47qddwzkvsys4",
"routeId": "cmisc0a1a00jy7qddvz1czh6n",
"moleculeId": "xxrdsxg5u9laczw0bh0m31s5",
"parentId": "cmisc0a1b00k27qddesv0zw1h",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xxrdsxg5u9laczw0bh0m31s5",
"inchikey": "HULYHPJDPMJNIR-UHFFFAOYSA-N",
"smiles": "Cc1cc2c(ccc3ccccc32)c2c1CCCC2"
},
"children": []
}
]
},
{
"id": "cmisc0a1b00k37qddaifpaqmx",
"routeId": "cmisc0a1a00jy7qddvz1czh6n",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisc0a1b00k07qddvzznz5kb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
},
{
"id": "cmisc0a1b00k17qdd2p5e7hqd",
"routeId": "cmisc0a1a00jy7qddvz1czh6n",
"moleculeId": "a68rcilk00xpoygkkk0aewnh",
"parentId": "cmisc0a1b00jz7qddrljzjdyl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a68rcilk00xpoygkkk0aewnh",
"inchikey": "UXFQFBNBSPQBJW-UHFFFAOYSA-N",
"smiles": "CC(N)(CO)CO"
},
"children": []
}
]
}
}