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)c1cc(-c2ccccc2)n[nH]1
InChiKey
ZINAXCADGGRCEN-UHFFFAOYSA-N
Route Signature
0bd1b8e4cbc38375f5e5cc0c52aeaf4a614f1c00484d2d492159287b497c276e
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_6fbca19867a618a0cc06f76c",
"signature": "0bd1b8e4cbc38375f5e5cc0c52aeaf4a614f1c00484d2d492159287b497c276e",
"contentHash": "f432146a75d3348dc0de7f99629e429a4fff352285bf333200b34bbbf62f5510",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_a25daa1125764424d1fd2e98",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-023/190",
"moleculeId": "sa_df87462d499b6d02be222c92",
"smiles": "CC(C)c1ccc2c(c1)OC1(O)c3ccccc3C(=O)C21NC(=O)c1cc(-c2ccccc2)n[nH]1",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_df87462d499b6d02be222c92",
"inchikey": "ZINAXCADGGRCEN-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc2c(c1)OC1(O)c3ccccc3C(=O)C21NC(=O)c1cc(-c2ccccc2)n[nH]1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18323",
"routeId": "sa_6fbca19867a618a0cc06f76c",
"moleculeId": "sa_df87462d499b6d02be222c92",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_df87462d499b6d02be222c92",
"inchikey": "ZINAXCADGGRCEN-UHFFFAOYSA-N",
"smiles": "CC(C)c1ccc2c(c1)OC1(O)c3ccccc3C(=O)C21NC(=O)c1cc(-c2ccccc2)n[nH]1"
},
"smiles": "CC(C)c1ccc2c(c1)OC1(O)c3ccccc3C(=O)C21NC(=O)c1cc(-c2ccccc2)n[nH]1",
"reactionStepId": "sa_c52ff2d682be691324db90e6",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_c52ff2d682be691324db90e6",
"reactionHash": "26b61f3855921b986404cf50374f0cb49fd111dace2b67d6ed37c317cad8834c"
},
"children": [
{
"id": "18324",
"routeId": "sa_6fbca19867a618a0cc06f76c",
"moleculeId": "sa_70442465120c6a52a82828b6",
"parentId": "18323",
"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": "18325",
"routeId": "sa_6fbca19867a618a0cc06f76c",
"moleculeId": "sa_16a8802de6ede8857a4404e5",
"parentId": "18324",
"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": "18326",
"routeId": "sa_6fbca19867a618a0cc06f76c",
"moleculeId": "sa_83e7d4ec882b44062b48ca58",
"parentId": "18325",
"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": "18327",
"routeId": "sa_6fbca19867a618a0cc06f76c",
"moleculeId": "sa_4993858b7135bc7e01ea8bcd",
"parentId": "18325",
"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": "18328",
"routeId": "sa_6fbca19867a618a0cc06f76c",
"moleculeId": "sa_5e9fc0b6c960033a9777abbe",
"parentId": "18327",
"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": "18329",
"routeId": "sa_6fbca19867a618a0cc06f76c",
"moleculeId": "sa_3de5d97384f49ab8f29ccb11",
"parentId": "18327",
"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": "18330",
"routeId": "sa_6fbca19867a618a0cc06f76c",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "18324",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "18331",
"routeId": "sa_6fbca19867a618a0cc06f76c",
"moleculeId": "sa_ff3e8b6f79462577c2cedd0d",
"parentId": "18323",
"isLeaf": true,
"molecule": {
"id": "sa_ff3e8b6f79462577c2cedd0d",
"inchikey": "QBPUOAJBMXXBNU-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(-c2ccccc2)[nH]n1"
},
"smiles": "O=C(O)c1cc(-c2ccccc2)n[nH]1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}