Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(OCc1ccccc1)N1CC[C@H]2CCCNC[C@H]21
InChiKey
SPVCUIHUEABWQP-HUUCEWRRSA-N
Route Signature
0d20c034ceb2f0d442b13e16f2bcba3aee29f4557272fb7d8bf4500758a2bbc0
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_9e3700079d8c7f84554a7faa",
"signature": "0d20c034ceb2f0d442b13e16f2bcba3aee29f4557272fb7d8bf4500758a2bbc0",
"contentHash": "9adc01f6ee211f69ed681c89385b114dcad0c180e84fdfae779229c56f360d56",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_5f08f4b2cdcae21abff1b361",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-178/190",
"moleculeId": "sa_78116d14a937f31e4bed8320",
"smiles": "O=C(OCc1ccccc1)N1CC[C@H]2CCCNC[C@H]21",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_78116d14a937f31e4bed8320",
"inchikey": "SPVCUIHUEABWQP-HUUCEWRRSA-N",
"smiles": "O=C(OCc1ccccc1)N1CC[C@H]2CCCNC[C@H]21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "20272",
"routeId": "sa_9e3700079d8c7f84554a7faa",
"moleculeId": "sa_78116d14a937f31e4bed8320",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_78116d14a937f31e4bed8320",
"inchikey": "SPVCUIHUEABWQP-HUUCEWRRSA-N",
"smiles": "O=C(OCc1ccccc1)N1CC[C@H]2CCCNC[C@H]21"
},
"smiles": "O=C(OCc1ccccc1)N1CC[C@H]2CCCNC[C@H]21",
"reactionStepId": "sa_701b4f68c3229c4b1f9ae838",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_701b4f68c3229c4b1f9ae838",
"reactionHash": "4e219ab56c7a70c9610db428bec1d46dc17120cc1e65a85af7c52a9b65a8bd2b"
},
"children": [
{
"id": "20273",
"routeId": "sa_9e3700079d8c7f84554a7faa",
"moleculeId": "sa_fb08090cbb42ead95d3ba033",
"parentId": "20272",
"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": "20274",
"routeId": "sa_9e3700079d8c7f84554a7faa",
"moleculeId": "sa_582d596b3ccf61340bf1f37a",
"parentId": "20273",
"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": "20275",
"routeId": "sa_9e3700079d8c7f84554a7faa",
"moleculeId": "sa_03201dc761e9023d74bcc44f",
"parentId": "20274",
"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": "20276",
"routeId": "sa_9e3700079d8c7f84554a7faa",
"moleculeId": "sa_6c519994a28aa267b2f48ce6",
"parentId": "20275",
"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": "20277",
"routeId": "sa_9e3700079d8c7f84554a7faa",
"moleculeId": "sa_681b90bfe3789a310096845b",
"parentId": "20275",
"isLeaf": true,
"molecule": {
"id": "sa_681b90bfe3789a310096845b",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"smiles": "NN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "20278",
"routeId": "sa_9e3700079d8c7f84554a7faa",
"moleculeId": "sa_3e41e0059ed39b0242acd2b1",
"parentId": "20274",
"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": "20279",
"routeId": "sa_9e3700079d8c7f84554a7faa",
"moleculeId": "sa_80418f548dab131863f3a07d",
"parentId": "20274",
"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": "20280",
"routeId": "sa_9e3700079d8c7f84554a7faa",
"moleculeId": "sa_1514403cfb4a58c3c6f69a71",
"parentId": "20273",
"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": []
}
]
}
]
}
}