Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(Cc1cn(C)cn1)C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1
InChiKey
DVVCFRVMWLVAKO-BBQAJUCSSA-N
Route Signature
f19fef0d8a04466f5002d338209ae92712acba5701166c7430478f0c5706aba7
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_9e6369509eb4ff4cec247681",
"signature": "f19fef0d8a04466f5002d338209ae92712acba5701166c7430478f0c5706aba7",
"contentHash": "a323abb2f6c4cc2a5f70886a8f8d7f9c7cae5750c6d71849df2856a0be385e24",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_4093ada66edb4cabf705fcbe",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00166",
"moleculeId": "sa_1ae1910d399368c30c3eb024",
"smiles": "CN(Cc1cn(C)cn1)C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_1ae1910d399368c30c3eb024",
"inchikey": "DVVCFRVMWLVAKO-BBQAJUCSSA-N",
"smiles": "CN(Cc1cn(C)cn1)C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "12601",
"routeId": "sa_9e6369509eb4ff4cec247681",
"moleculeId": "sa_1ae1910d399368c30c3eb024",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "DVVCFRVMWLVAKO-BBQAJUCSSA-N",
"smiles": "CN(Cc1cn(C)cn1)C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1"
},
"smiles": "CN(Cc1cn(C)cn1)C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1",
"reactionStepId": "sa_08cecbc49f3e38ac62f85f7f",
"template": null,
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"reactionStep": {
"id": "sa_08cecbc49f3e38ac62f85f7f",
"reactionHash": "151b7fbaac7e024b0ab632726372e30914ea84ab726dea39f676c22c8431258e"
},
"children": [
{
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"routeId": "sa_9e6369509eb4ff4cec247681",
"moleculeId": "sa_081e3009c58cb13da01da6ad",
"parentId": "12601",
"isLeaf": true,
"molecule": {
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"inchikey": "CQZXDIHVSPZIGF-UHFFFAOYSA-N",
"smiles": "Cn1cnc(C=O)c1"
},
"smiles": "Cn1cnc(C=O)c1",
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{
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"molecule": {
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"smiles": "CNC[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1"
},
"smiles": "CNC[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1",
"reactionStepId": "sa_26525f5ccd83451554b2148b",
"template": null,
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"smiles": "CN"
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{
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"molecule": {
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"smiles": "CC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2COS(C)(=O)=O)cc1)C(F)(F)F"
},
"smiles": "CC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2COS(C)(=O)=O)cc1)C(F)(F)F",
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{
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