Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1ccc(C(Cl)COc2ccc(C=C3SC(=O)NC3=O)cc2)nc1
InChiKey
FAANVICRXWBNMR-UHFFFAOYSA-N
Route Content Hash
7b1cc275d3926c374958618dde603b4e992e041a16b64c57943fe8665ba4a465
Route Signature
0d54cefed7ad6e07c81fed8b9ae73a5928415829361807a85b112a6400b7228e
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": "cmisc0a4q00x07qddi9xzdr6n",
"signature": "0d54cefed7ad6e07c81fed8b9ae73a5928415829361807a85b112a6400b7228e",
"contentHash": "7b1cc275d3926c374958618dde603b4e992e041a16b64c57943fe8665ba4a465",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a4q00wz7qdd8c7e4mdt",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-06687",
"moleculeId": "mcppaaf16socaoic9b1xpcrd",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "mcppaaf16socaoic9b1xpcrd",
"inchikey": "FAANVICRXWBNMR-UHFFFAOYSA-N",
"smiles": "CCc1ccc(C(Cl)COc2ccc(C=C3SC(=O)NC3=O)cc2)nc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a4r00x17qdddh63wa9i",
"routeId": "cmisc0a4q00x07qddi9xzdr6n",
"moleculeId": "mcppaaf16socaoic9b1xpcrd",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120077848A1;0288;1196161\",\"rsmi\":\"O=[CH:15][c:14]1[cH:13][cH:12][c:11]([O:10][CH2:9][CH:7]([c:6]2[n:5][cH:4][c:3]([CH2:2][CH3:1])[cH:26][cH:25]2)[Cl:8])[cH:24][cH:23]1.[CH2:16]1[S:17][C:18](=[O:19])[NH:20][C:21]1=[O:22]>C1CCNCC1.CC(=O)O.Cc1ccccc1>[CH3:1][CH2:2][c:3]1[cH:4][n:5][c:6]([CH:7]([Cl:8])[CH2:9][O:10][c:11]2[cH:12][cH:13][c:14]([CH:15]=[C:16]3[S:17][C:18](=[O:19])[NH:20][C:21]3=[O:22])[cH:23][cH:24]2)[cH:25][cH:26]1\"}",
"molecule": {
"id": "mcppaaf16socaoic9b1xpcrd",
"inchikey": "FAANVICRXWBNMR-UHFFFAOYSA-N",
"smiles": "CCc1ccc(C(Cl)COc2ccc(C=C3SC(=O)NC3=O)cc2)nc1"
},
"children": [
{
"id": "cmisc0a4r00x27qddgtg4cv3p",
"routeId": "cmisc0a4q00x07qddi9xzdr6n",
"moleculeId": "jimcebh02cannmnank3fnye0",
"parentId": "cmisc0a4r00x17qdddh63wa9i",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120077848A1;0282;1196159\",\"rsmi\":\"O=S(Cl)[Cl:8].O[CH:7]([c:6]1[n:5][cH:4][c:3]([CH2:2][CH3:1])[cH:20][cH:19]1)[CH2:9][O:10][c:11]1[cH:12][cH:13][c:14]([CH:15]=[O:16])[cH:17][cH:18]1>ClC(Cl)Cl.O>[CH3:1][CH2:2][c:3]1[cH:4][n:5][c:6]([CH:7]([Cl:8])[CH2:9][O:10][c:11]2[cH:12][cH:13][c:14]([CH:15]=[O:16])[cH:17][cH:18]2)[cH:19][cH:20]1\"}",
"molecule": {
"id": "jimcebh02cannmnank3fnye0",
"inchikey": "SAWWBBGEYNVBBF-UHFFFAOYSA-N",
"smiles": "CCc1ccc(C(Cl)COc2ccc(C=O)cc2)nc1"
},
"children": [
{
"id": "cmisc0a4r00x47qddxq6idxmd",
"routeId": "cmisc0a4q00x07qddi9xzdr6n",
"moleculeId": "x36vsnjc2brv4ejippong1zi",
"parentId": "cmisc0a4r00x27qddgtg4cv3p",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120077848A1;0078;1196149\",\"rsmi\":\"Br[CH2:9][CH:7]([c:6]1[n:5][cH:4][c:3]([CH2:2][CH3:1])[cH:20][cH:19]1)[OH:8].[OH:10][c:11]1[cH:12][cH:13][c:14]([CH:15]=[O:16])[cH:17][cH:18]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][c:3]1[cH:4][n:5][c:6]([CH:7]([OH:8])[CH2:9][O:10][c:11]2[cH:12][cH:13][c:14]([CH:15]=[O:16])[cH:17][cH:18]2)[cH:19][cH:20]1\"}",
"molecule": {
"id": "x36vsnjc2brv4ejippong1zi",
"inchikey": "PLYJFAOAGHARMX-UHFFFAOYSA-N",
"smiles": "CCc1ccc(C(O)COc2ccc(C=O)cc2)nc1"
},
"children": [
{
"id": "cmisc0a4r00x67qddb4sumzb0",
"routeId": "cmisc0a4q00x07qddi9xzdr6n",
"moleculeId": "qwamggbd0z1ff2dwgrlzkidg",
"parentId": "cmisc0a4r00x47qddxq6idxmd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qwamggbd0z1ff2dwgrlzkidg",
"inchikey": "ZSYKSPYVQYUBFL-UHFFFAOYSA-N",
"smiles": "CCc1ccc(C(O)CBr)nc1"
},
"children": []
},
{
"id": "cmisc0a4r00x77qddcwz5ypx1",
"routeId": "cmisc0a4q00x07qddi9xzdr6n",
"moleculeId": "mbtgobzykl39hmmfq44c172v",
"parentId": "cmisc0a4r00x47qddxq6idxmd",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mbtgobzykl39hmmfq44c172v",
"inchikey": "RGHHSNMVTDWUBI-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(O)cc1"
},
"children": []
}
]
},
{
"id": "cmisc0a4r00x57qdd54px938z",
"routeId": "cmisc0a4q00x07qddi9xzdr6n",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc0a4r00x27qddgtg4cv3p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"children": []
}
]
},
{
"id": "cmisc0a4r00x37qddi22ndncs",
"routeId": "cmisc0a4q00x07qddi9xzdr6n",
"moleculeId": "c1ltaadnos2all3zlueuy501",
"parentId": "cmisc0a4r00x17qdddh63wa9i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c1ltaadnos2all3zlueuy501",
"inchikey": "ZOBPZXTWZATXDG-UHFFFAOYSA-N",
"smiles": "O=C1CSC(=O)N1"
},
"children": []
}
]
}
}