Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)c1ccc2c(c1)OC1(O)c3ccccc3C(=O)C21NC(=O)C(=O)c1cccs1
InChiKey
ONYBZIMFBANXAW-UHFFFAOYSA-N
Route Signature
4e6a0ce2162a3f65a77038a76c3454ef3adf75e708e557baa042c3abfaedf8e7
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_01bc5f307aafbd4e7b59287a",
"signature": "4e6a0ce2162a3f65a77038a76c3454ef3adf75e708e557baa042c3abfaedf8e7",
"contentHash": "657b89d3c868f847ca349e6155a3e5959384a311d4a5ae04edfd093894287922",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_81bf524e0d45c8fc881aa3c0",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-154/190",
"moleculeId": "sa_e8f59e2e3b4a57696f93fb9a",
"smiles": "CC(C)c1ccc2c(c1)OC1(O)c3ccccc3C(=O)C21NC(=O)C(=O)c1cccs1",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_e8f59e2e3b4a57696f93fb9a",
"inchikey": "ONYBZIMFBANXAW-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc2c(c1)OC1(O)c3ccccc3C(=O)C21NC(=O)C(=O)c1cccs1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19970",
"routeId": "sa_01bc5f307aafbd4e7b59287a",
"moleculeId": "sa_e8f59e2e3b4a57696f93fb9a",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_e8f59e2e3b4a57696f93fb9a",
"inchikey": "ONYBZIMFBANXAW-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc2c(c1)OC1(O)c3ccccc3C(=O)C21NC(=O)C(=O)c1cccs1"
},
"smiles": "CC(C)c1ccc2c(c1)OC1(O)c3ccccc3C(=O)C21NC(=O)C(=O)c1cccs1",
"reactionStepId": "sa_0d88c1fcf83deff2e8a0519e",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_0d88c1fcf83deff2e8a0519e",
"reactionHash": "575af477c667c4a930fbec69e524d85e53df3af4dfd3e0d7bd87d7c75ffa77c8"
},
"children": [
{
"id": "19971",
"routeId": "sa_01bc5f307aafbd4e7b59287a",
"moleculeId": "sa_6a151bf134e83daafc6b249d",
"parentId": "19970",
"isLeaf": true,
"molecule": {
"id": "sa_6a151bf134e83daafc6b249d",
"inchikey": "GIWRVUADKUVEGU-UHFFFAOYSA-N",
"smiles": "O=C(O)C(=O)c1cccs1"
},
"smiles": "O=C(O)C(=O)c1cccs1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19972",
"routeId": "sa_01bc5f307aafbd4e7b59287a",
"moleculeId": "sa_70442465120c6a52a82828b6",
"parentId": "19970",
"isLeaf": false,
"molecule": {
"id": "sa_70442465120c6a52a82828b6",
"inchikey": "HIERACINAHKHJR-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc2c(c1)OC1(O)c3ccccc3C(=O)C21N"
},
"smiles": "CC(C)c1ccc2c(c1)OC1(O)c3ccccc3C(=O)C21N",
"reactionStepId": "sa_0fe3f1a7b34dd0216c4c14f1",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_0fe3f1a7b34dd0216c4c14f1",
"reactionHash": "18d06b6c6c13b83bbae46fd73e51fd95789bba9e36276426ceba7141d3ba1856"
},
"children": [
{
"id": "19973",
"routeId": "sa_01bc5f307aafbd4e7b59287a",
"moleculeId": "sa_16a8802de6ede8857a4404e5",
"parentId": "19972",
"isLeaf": false,
"molecule": {
"id": "sa_16a8802de6ede8857a4404e5",
"inchikey": "CKVQQKPONPHSRP-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc2c(c1)OC1(O)c3ccccc3C(=O)C21Cl"
},
"smiles": "CC(C)c1ccc2c(c1)OC1(O)c3ccccc3C(=O)C21Cl",
"reactionStepId": "sa_c5dc5d85c33586e8e43e5e9a",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_c5dc5d85c33586e8e43e5e9a",
"reactionHash": "817dbf26b8ec0895e57da1984f1b9fb1fa77ce19ca86c21ef42c2d5f77e4f446"
},
"children": [
{
"id": "19974",
"routeId": "sa_01bc5f307aafbd4e7b59287a",
"moleculeId": "sa_83e7d4ec882b44062b48ca58",
"parentId": "19973",
"isLeaf": true,
"molecule": {
"id": "sa_83e7d4ec882b44062b48ca58",
"inchikey": "CTSLXHKWHWQRSH-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C(=O)Cl"
},
"smiles": "O=C(Cl)C(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19975",
"routeId": "sa_01bc5f307aafbd4e7b59287a",
"moleculeId": "sa_4993858b7135bc7e01ea8bcd",
"parentId": "19973",
"isLeaf": false,
"molecule": {
"id": "sa_4993858b7135bc7e01ea8bcd",
"inchikey": "MTLDSCJATRXZIU-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc2c(c1)OC1(O)c3ccccc3C(=O)C21O"
},
"smiles": "CC(C)c1ccc2c(c1)OC1(O)c3ccccc3C(=O)C21O",
"reactionStepId": "sa_5f5356ac55c9faccc473379a",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_5f5356ac55c9faccc473379a",
"reactionHash": "e4c8010c27ab1a71d20aad6a4a2b814e1bda9d0b5440544286d07ab7c6a5fe5b"
},
"children": [
{
"id": "19976",
"routeId": "sa_01bc5f307aafbd4e7b59287a",
"moleculeId": "sa_5e9fc0b6c960033a9777abbe",
"parentId": "19975",
"isLeaf": true,
"molecule": {
"id": "sa_5e9fc0b6c960033a9777abbe",
"inchikey": "FEMOMIGRRWSMCU-UHFFFAOYSA-N",
"smiles": "O=C1c2ccccc2C(=O)C1(O)O"
},
"smiles": "O=C1c2ccccc2C(=O)C1(O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19977",
"routeId": "sa_01bc5f307aafbd4e7b59287a",
"moleculeId": "sa_3de5d97384f49ab8f29ccb11",
"parentId": "19975",
"isLeaf": true,
"molecule": {
"id": "sa_3de5d97384f49ab8f29ccb11",
"inchikey": "VLJSLTNSFSOYQR-UHFFFAOYSA-N",
"smiles": "CC(C)c1cccc(O)c1"
},
"smiles": "CC(C)c1cccc(O)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "19978",
"routeId": "sa_01bc5f307aafbd4e7b59287a",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "19972",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}