Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(C)OCC(C)(C=O)N(Cc2ccccc2)C1=O
InChiKey
FVCYKGAHIHDQBF-UHFFFAOYSA-N
Route Signature
b23bad3e8b68884d7ac2b387d0d8d9cb8e97a1216c24de971d92dc7293f503e9
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_6bd9439c49294dccf5661981",
"signature": "b23bad3e8b68884d7ac2b387d0d8d9cb8e97a1216c24de971d92dc7293f503e9",
"contentHash": "7b550c68c4e28b3b5c2d44259677c71bd6e0c7cefe32a1a34ed1c32637d15e94",
"length": 6,
"isConvergent": false
},
"target": {
"id": "sa_c54f9999848e66a60687b1bc",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-105/190",
"moleculeId": "sa_28ca1e4ab30b259b27631370",
"smiles": "CC1(C)OCC(C)(C=O)N(Cc2ccccc2)C1=O",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_28ca1e4ab30b259b27631370",
"inchikey": "FVCYKGAHIHDQBF-UHFFFAOYSA-N",
"smiles": "CC1(C)OCC(C)(C=O)N(Cc2ccccc2)C1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19356",
"routeId": "sa_6bd9439c49294dccf5661981",
"moleculeId": "sa_28ca1e4ab30b259b27631370",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_28ca1e4ab30b259b27631370",
"inchikey": "FVCYKGAHIHDQBF-UHFFFAOYSA-N",
"smiles": "CC1(C)OCC(C)(C=O)N(Cc2ccccc2)C1=O"
},
"smiles": "CC1(C)OCC(C)(C=O)N(Cc2ccccc2)C1=O",
"reactionStepId": "sa_80e48507b87c197283dc4b58",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_80e48507b87c197283dc4b58",
"reactionHash": "a2e41e7334d7f1da9ef99692a6c40a021a574653df7d33fbd36d18057420695f"
},
"children": [
{
"id": "19357",
"routeId": "sa_6bd9439c49294dccf5661981",
"moleculeId": "sa_6affe960586dc1731bdda486",
"parentId": "19356",
"isLeaf": false,
"molecule": {
"id": "sa_6affe960586dc1731bdda486",
"inchikey": "VOJPIYVLPMOMDM-UHFFFAOYSA-N",
"smiles": "CC1(C)OCC(C)(CO)N(Cc2ccccc2)C1=O"
},
"smiles": "CC1(C)OCC(C)(CO)N(Cc2ccccc2)C1=O",
"reactionStepId": "sa_f2f54990fa1ad8cfd480ec63",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_f2f54990fa1ad8cfd480ec63",
"reactionHash": "52884f00598385b5117bbf5a3f0b8612ec7de5afa7df3569cf5c9011e63fd83b"
},
"children": [
{
"id": "19358",
"routeId": "sa_6bd9439c49294dccf5661981",
"moleculeId": "sa_38cb1e202f9aa22e59452a5c",
"parentId": "19357",
"isLeaf": false,
"molecule": {
"id": "sa_38cb1e202f9aa22e59452a5c",
"inchikey": "XVOYNMPCGUWWCH-UHFFFAOYSA-N",
"smiles": "CC1(C)OCC(C)(CO[Si](C)(C)C(C)(C)C)N(Cc2ccccc2)C1=O"
},
"smiles": "CC1(C)OCC(C)(CO[Si](C)(C)C(C)(C)C)N(Cc2ccccc2)C1=O",
"reactionStepId": "sa_36b3a98f3d336e39ab1caba8",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_36b3a98f3d336e39ab1caba8",
"reactionHash": "c91f4bac70862416b7e28bdf7c7444bbc01122f5c3bcf99e77f9cb93c3f55168"
},
"children": [
{
"id": "19359",
"routeId": "sa_6bd9439c49294dccf5661981",
"moleculeId": "sa_0f49aab1c3a203ba2dd6b328",
"parentId": "19358",
"isLeaf": false,
"molecule": {
"id": "sa_0f49aab1c3a203ba2dd6b328",
"inchikey": "JIKXVUZPGSFIIY-UHFFFAOYSA-N",
"smiles": "CC1OCC(C)(CO[Si](C)(C)C(C)(C)C)N(Cc2ccccc2)C1=O"
},
"smiles": "CC1OCC(C)(CO[Si](C)(C)C(C)(C)C)N(Cc2ccccc2)C1=O",
"reactionStepId": "sa_2125b7599994c542d69ea68a",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_2125b7599994c542d69ea68a",
"reactionHash": "97ace75e03397717f5ca39bf7cc59572ab37899b35646fde3c17739755d4d90b"
},
"children": [
{
"id": "19360",
"routeId": "sa_6bd9439c49294dccf5661981",
"moleculeId": "sa_1785e67b778eb91f7e04c15a",
"parentId": "19359",
"isLeaf": true,
"molecule": {
"id": "sa_1785e67b778eb91f7e04c15a",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"smiles": "CC(C)(C)[Si](C)(C)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19361",
"routeId": "sa_6bd9439c49294dccf5661981",
"moleculeId": "sa_ebbe7a3145dbbcebf6cfb57d",
"parentId": "19359",
"isLeaf": false,
"molecule": {
"id": "sa_ebbe7a3145dbbcebf6cfb57d",
"inchikey": "WNOMUWNKAJGCKU-UHFFFAOYSA-N",
"smiles": "CC1OCC(C)(CO)N(Cc2ccccc2)C1=O"
},
"smiles": "CC1OCC(C)(CO)N(Cc2ccccc2)C1=O",
"reactionStepId": "sa_14f095195bad4f9b565ce30e",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_14f095195bad4f9b565ce30e",
"reactionHash": "44eb26133cadbbafafbfaff5c2a11ed206cc8788602cda9ba12b9090ca217b0a"
},
"children": [
{
"id": "19362",
"routeId": "sa_6bd9439c49294dccf5661981",
"moleculeId": "sa_d6ad6bce0834e1a72ded41f7",
"parentId": "19361",
"isLeaf": false,
"molecule": {
"id": "sa_d6ad6bce0834e1a72ded41f7",
"inchikey": "PCSGPEJDTQHOOQ-UHFFFAOYSA-N",
"smiles": "CC(Cl)C(=O)N(Cc1ccccc1)C(C)(CO)CO"
},
"smiles": "CC(Cl)C(=O)N(Cc1ccccc1)C(C)(CO)CO",
"reactionStepId": "sa_240d90eeb5ec840a3f5fda93",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_240d90eeb5ec840a3f5fda93",
"reactionHash": "1b53ebf36ae833c9f3dbe70e3abef5137dee56811602ba9fc9ec6d75b3fef13c"
},
"children": [
{
"id": "19363",
"routeId": "sa_6bd9439c49294dccf5661981",
"moleculeId": "sa_7765fd088222c0a238fc5b63",
"parentId": "19362",
"isLeaf": true,
"molecule": {
"id": "sa_7765fd088222c0a238fc5b63",
"inchikey": "JEQDSBVHLKBEIZ-UHFFFAOYSA-N",
"smiles": "CC(Cl)C(=O)Cl"
},
"smiles": "CC(Cl)C(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19364",
"routeId": "sa_6bd9439c49294dccf5661981",
"moleculeId": "sa_b04a4eba74139bfc6a406bef",
"parentId": "19362",
"isLeaf": true,
"molecule": {
"id": "sa_b04a4eba74139bfc6a406bef",
"inchikey": "KKZVNNFFJBMXGC-UHFFFAOYSA-N",
"smiles": "CC(CO)(CO)NCc1ccccc1"
},
"smiles": "CC(CO)(CO)NCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "19365",
"routeId": "sa_6bd9439c49294dccf5661981",
"moleculeId": "sa_1987277c74b8539da7c2b158",
"parentId": "19358",
"isLeaf": true,
"molecule": {
"id": "sa_1987277c74b8539da7c2b158",
"inchikey": "PBGGNZZGJIKBMJ-UHFFFAOYSA-N",
"smiles": "CC(C)[N-]C(C)C"
},
"smiles": "CC(C)[N-]C(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}