Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(OCc1ccccc1)N1CC[C@H]2CCCN(CCc3ccccc3)C[C@H]21
InChiKey
STKMRMGRDHAZIX-DHIUTWEWSA-N
Route Signature
1ff9daab078f78ddd19d6ab3e7e1407df07bbfbcbad13a66a910a2151ca536eb
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_f90cc12a5e044a969a6bcd94",
"signature": "1ff9daab078f78ddd19d6ab3e7e1407df07bbfbcbad13a66a910a2151ca536eb",
"contentHash": "6ea638926c4110f679d971363017e445aa67c5e60b27e8c6fc9a38afa9ddb687",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_72fd6c3be5c8291752e21afc",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-008/190",
"moleculeId": "sa_fb08090cbb42ead95d3ba033",
"smiles": "O=C(OCc1ccccc1)N1CC[C@H]2CCCN(CCc3ccccc3)C[C@H]21",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_fb08090cbb42ead95d3ba033",
"inchikey": "STKMRMGRDHAZIX-DHIUTWEWSA-N",
"smiles": "O=C(OCc1ccccc1)N1CC[C@H]2CCCN(CCc3ccccc3)C[C@H]21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18169",
"routeId": "sa_f90cc12a5e044a969a6bcd94",
"moleculeId": "sa_fb08090cbb42ead95d3ba033",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_fb08090cbb42ead95d3ba033",
"inchikey": "STKMRMGRDHAZIX-DHIUTWEWSA-N",
"smiles": "O=C(OCc1ccccc1)N1CC[C@H]2CCCN(CCc3ccccc3)C[C@H]21"
},
"smiles": "O=C(OCc1ccccc1)N1CC[C@H]2CCCN(CCc3ccccc3)C[C@H]21",
"reactionStepId": "sa_5ff971095683c3ab88971881",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_5ff971095683c3ab88971881",
"reactionHash": "1ace7aa77a9ee1f2dcd4b080b22d9349fae053b16e19459f9ea89d85a78ba54b"
},
"children": [
{
"id": "18170",
"routeId": "sa_f90cc12a5e044a969a6bcd94",
"moleculeId": "sa_582d596b3ccf61340bf1f37a",
"parentId": "18169",
"isLeaf": false,
"molecule": {
"id": "sa_582d596b3ccf61340bf1f37a",
"inchikey": "HIJHWAJALGSHLA-HZPDHXFCSA-N",
"smiles": "c1ccc(CCN2CCC[C@@H]3CCN[C@@H]3C2)cc1"
},
"smiles": "c1ccc(CCN2CCC[C@@H]3CCN[C@@H]3C2)cc1",
"reactionStepId": "sa_054c57dade086728da9bedd5",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_054c57dade086728da9bedd5",
"reactionHash": "cf350e3503f8b785b0bc25e35850fdcf9870d7e730149bf733ca2b0de3cebca1"
},
"children": [
{
"id": "18171",
"routeId": "sa_f90cc12a5e044a969a6bcd94",
"moleculeId": "sa_03201dc761e9023d74bcc44f",
"parentId": "18170",
"isLeaf": false,
"molecule": {
"id": "sa_03201dc761e9023d74bcc44f",
"inchikey": "ASOKPJOREAFHNY-UHFFFAOYSA-N",
"smiles": "On1nnc2ccccc21"
},
"smiles": "On1nnc2ccccc21",
"reactionStepId": "sa_6860fe4b14105ee1cea0a779",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_6860fe4b14105ee1cea0a779",
"reactionHash": "f44a403f1794dea2bbffa33edce51dca549fa4bf47ddb7bd0bb4eabb08849a1d"
},
"children": [
{
"id": "18172",
"routeId": "sa_f90cc12a5e044a969a6bcd94",
"moleculeId": "sa_6c519994a28aa267b2f48ce6",
"parentId": "18171",
"isLeaf": true,
"molecule": {
"id": "sa_6c519994a28aa267b2f48ce6",
"inchikey": "DFXQXFGFOLXAPO-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1"
},
"smiles": "O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18173",
"routeId": "sa_f90cc12a5e044a969a6bcd94",
"moleculeId": "sa_681b90bfe3789a310096845b",
"parentId": "18171",
"isLeaf": true,
"molecule": {
"id": "sa_681b90bfe3789a310096845b",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"smiles": "NN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "18174",
"routeId": "sa_f90cc12a5e044a969a6bcd94",
"moleculeId": "sa_3e41e0059ed39b0242acd2b1",
"parentId": "18170",
"isLeaf": true,
"molecule": {
"id": "sa_3e41e0059ed39b0242acd2b1",
"inchikey": "CLZISMQKJZCZDN-UHFFFAOYSA-N",
"smiles": "CN(C)C(=[O+]n1nnc2ccccc21)N(C)C"
},
"smiles": "CN(C)C(On1nnc2ccccc21)=[N+](C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18175",
"routeId": "sa_f90cc12a5e044a969a6bcd94",
"moleculeId": "sa_80418f548dab131863f3a07d",
"parentId": "18170",
"isLeaf": true,
"molecule": {
"id": "sa_80418f548dab131863f3a07d",
"inchikey": "JGFZNNIVVJXRND-UHFFFAOYSA-N",
"smiles": "CCN(C(C)C)C(C)C"
},
"smiles": "CCN(C(C)C)C(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "18176",
"routeId": "sa_f90cc12a5e044a969a6bcd94",
"moleculeId": "sa_1514403cfb4a58c3c6f69a71",
"parentId": "18169",
"isLeaf": true,
"molecule": {
"id": "sa_1514403cfb4a58c3c6f69a71",
"inchikey": "HSDAJNMJOMSNEV-UHFFFAOYSA-N",
"smiles": "O=C(Cl)OCc1ccccc1"
},
"smiles": "O=C(Cl)OCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}