Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1CC[C@@H](NC(=O)c2cnc(NNC(=S)NC3c4ccccc4CCc4ccncc43)c(Cl)c2)C1=O
InChiKey
MTLJUBVXQCLIBV-ZMFCMNQTSA-N
Route Content Hash
a0e125151c03b2c148b9e846d92698d840e6d706169652e571b4743eafe7592d
Route Signature
658e4fbae1e3af876e71bb6367d767001ef3b43cf10dfb43bc02ce500b1e1708
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": "cmisc0a3000qb7qddf455cayr",
"signature": "658e4fbae1e3af876e71bb6367d767001ef3b43cf10dfb43bc02ce500b1e1708",
"contentHash": "a0e125151c03b2c148b9e846d92698d840e6d706169652e571b4743eafe7592d",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a3000qa7qddf99owyd2",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-07061",
"moleculeId": "aoyyo4s00d5zcuqftrgivme1",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "aoyyo4s00d5zcuqftrgivme1",
"inchikey": "MTLJUBVXQCLIBV-ZMFCMNQTSA-N",
"smiles": "CN1CC[C@@H](NC(=O)c2cnc(NNC(=S)NC3c4ccccc4CCc4ccncc43)c(Cl)c2)C1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a3100qc7qddopmiitpb",
"routeId": "cmisc0a3000qb7qddf455cayr",
"moleculeId": "aoyyo4s00d5zcuqftrgivme1",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050245503A1;0352;297277\",\"rsmi\":\"O[C:7](=[O:8])[c:9]1[cH:10][c:11]([Cl:12])[c:13]([NH:14][NH:15][C:16](=[S:17])[NH:18][CH:19]2[c:20]3[c:21]([cH:22][cH:23][cH:24][cH:25]3)[CH2:26][CH2:27][c:28]3[c:29]2[cH:30][n:31][cH:32][cH:33]3)[n:34][cH:35]1.[CH3:1][N:2]1[CH2:3][CH2:4][C@@H:5]([NH2:6])[C:36]1=[O:37]>CC(=O)N(C)C.CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.Cl.F[PH](F)(F)(F)(F)F>[CH3:1][N:2]1[CH2:3][CH2:4][C@@H:5]([NH:6][C:7](=[O:8])[c:9]2[cH:10][c:11]([Cl:12])[c:13]([NH:14][NH:15][C:16](=[S:17])[NH:18][CH:19]3[c:20]4[c:21]([cH:22][cH:23][cH:24][cH:25]4)[CH2:26][CH2:27][c:28]4[c:29]3[cH:30][n:31][cH:32][cH:33]4)[n:34][cH:35]2)[C:36]1=[O:37]\"}",
"molecule": {
"id": "aoyyo4s00d5zcuqftrgivme1",
"inchikey": "MTLJUBVXQCLIBV-ZMFCMNQTSA-N",
"smiles": "CN1CC[C@@H](NC(=O)c2cnc(NNC(=S)NC3c4ccccc4CCc4ccncc43)c(Cl)c2)C1=O"
},
"children": [
{
"id": "cmisc0a3100qd7qddmwgaahbt",
"routeId": "cmisc0a3000qb7qddf455cayr",
"moleculeId": "ac9l9rbpzngvx7xlgml0frlc",
"parentId": "cmisc0a3100qc7qddopmiitpb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ac9l9rbpzngvx7xlgml0frlc",
"inchikey": "VZDMTWJWRRUJED-SCSAIBSYSA-N",
"smiles": "CN1CC[C@@H](N)C1=O"
},
"children": []
},
{
"id": "cmisc0a3100qe7qddg5nukqf3",
"routeId": "cmisc0a3000qb7qddf455cayr",
"moleculeId": "szm8x34qkqi21tpbgbqcggqs",
"parentId": "cmisc0a3100qc7qddopmiitpb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050245503A1;0350;297276\",\"rsmi\":\"[C:11](=[S:12])=[N:13][CH:14]1[c:15]2[c:16]([cH:17][cH:18][cH:19][cH:20]2)[CH2:21][CH2:22][c:23]2[c:24]1[cH:25][n:26][cH:27][cH:28]2.[O:1]=[C:2]([OH:3])[c:4]1[cH:5][c:6]([Cl:7])[c:8]([NH:9][NH2:10])[n:29][cH:30]1>CC(=O)N(C)C>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][c:6]([Cl:7])[c:8]([NH:9][NH:10][C:11](=[S:12])[NH:13][CH:14]2[c:15]3[c:16]([cH:17][cH:18][cH:19][cH:20]3)[CH2:21][CH2:22][c:23]3[c:24]2[cH:25][n:26][cH:27][cH:28]3)[n:29][cH:30]1\"}",
"molecule": {
"id": "szm8x34qkqi21tpbgbqcggqs",
"inchikey": "BTSKWYXORCBWBH-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cnc(NNC(=S)NC2c3ccccc3CCc3ccncc32)c(Cl)c1"
},
"children": [
{
"id": "cmisc0a3100qf7qddyjr4w1c1",
"routeId": "cmisc0a3000qb7qddf455cayr",
"moleculeId": "qi13n1rqfl0mw5sp7c0tm8il",
"parentId": "cmisc0a3100qe7qddg5nukqf3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qi13n1rqfl0mw5sp7c0tm8il",
"inchikey": "HCNVCNFIJRKLKF-UHFFFAOYSA-N",
"smiles": "NNc1ncc(C(=O)O)cc1Cl"
},
"children": []
},
{
"id": "cmisc0a3100qg7qddzmoc57r1",
"routeId": "cmisc0a3000qb7qddf455cayr",
"moleculeId": "b6k1awoh78tcdc20ahveyrsc",
"parentId": "cmisc0a3100qe7qddg5nukqf3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050245503A1;0348;297275\",\"rsmi\":\"S=[C:2]=[S:1].[NH2:3][CH:4]1[c:5]2[c:6]([cH:7][cH:8][cH:9][cH:10]2)[CH2:11][CH2:12][c:13]2[c:14]1[cH:15][n:16][cH:17][cH:18]2>C1CCOC1.ClCCCl>[S:1]=[C:2]=[N:3][CH:4]1[c:5]2[c:6]([cH:7][cH:8][cH:9][cH:10]2)[CH2:11][CH2:12][c:13]2[c:14]1[cH:15][n:16][cH:17][cH:18]2\"}",
"molecule": {
"id": "b6k1awoh78tcdc20ahveyrsc",
"inchikey": "YATNZSMKLLJFEW-UHFFFAOYSA-N",
"smiles": "S=C=NC1c2ccccc2CCc2ccncc21"
},
"children": [
{
"id": "cmisc0a3100qh7qddogvpwd0e",
"routeId": "cmisc0a3000qb7qddf455cayr",
"moleculeId": "ajkk5l01f81r0mnhg99uwq8k",
"parentId": "cmisc0a3100qg7qddzmoc57r1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ajkk5l01f81r0mnhg99uwq8k",
"inchikey": "ABNOMBAMDHURGP-UHFFFAOYSA-N",
"smiles": "NC1c2ccccc2CCc2ccncc21"
},
"children": []
},
{
"id": "cmisc0a3100qi7qdd91witae9",
"routeId": "cmisc0a3000qb7qddf455cayr",
"moleculeId": "kqyswh1tke9qn6tz6c0wwd7q",
"parentId": "cmisc0a3100qg7qddzmoc57r1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kqyswh1tke9qn6tz6c0wwd7q",
"inchikey": "QGJOPFRUJISHPQ-UHFFFAOYSA-N",
"smiles": "S=C=S"
},
"children": []
}
]
}
]
}
]
}
}