Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=S(=O)(C#Cc1ccc(Cl)cc1)N1CCNCC1
InChiKey
LABGUSBSVXFLOY-UHFFFAOYSA-N
Route Signature
3707bb09e2b0112c24b52196c856a4e9d006dd39d0f30c6823aed7a5ce424c13
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt2700xxxvdd94g9vf21",
"signature": "3707bb09e2b0112c24b52196c856a4e9d006dd39d0f30c6823aed7a5ce424c13",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzt2700xwxvdd6010hzu6",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-081/190",
"moleculeId": "jpxpmbac6dyd75ld491b6dih",
"routeLength": 3,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "jpxpmbac6dyd75ld491b6dih",
"inchikey": "LABGUSBSVXFLOY-UHFFFAOYSA-N",
"smiles": "O=S(=O)(C#Cc1ccc(Cl)cc1)N1CCNCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt2800xyxvdd0oj2tsp9",
"routeId": "cmisbzt2700xxxvdd94g9vf21",
"moleculeId": "jpxpmbac6dyd75ld491b6dih",
"parentId": null,
"reactionStepId": "q7s17uoz0tcapp0v8rlubf05",
"isLeaf": false,
"molecule": {
"id": "jpxpmbac6dyd75ld491b6dih",
"inchikey": "LABGUSBSVXFLOY-UHFFFAOYSA-N",
"smiles": "O=S(=O)(C#Cc1ccc(Cl)cc1)N1CCNCC1"
},
"reactionStep": {
"id": "q7s17uoz0tcapp0v8rlubf05",
"reactionHash": "5bc1748876999064104f8d93f64fe5f61956bfc98bd0402f2195cb134d3b6019",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt2800xzxvdd7qks998s",
"routeId": "cmisbzt2700xxxvdd94g9vf21",
"moleculeId": "l9649gt6db58d7tlr6ydfig4",
"parentId": "cmisbzt2800xyxvdd0oj2tsp9",
"reactionStepId": "x9v1epmn3bwy9nzg6ctd096v",
"isLeaf": false,
"molecule": {
"id": "l9649gt6db58d7tlr6ydfig4",
"inchikey": "NXZZTTITOWGKTO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(S(=O)(=O)C#Cc2ccc(Cl)cc2)CC1"
},
"reactionStep": {
"id": "x9v1epmn3bwy9nzg6ctd096v",
"reactionHash": "5a6518344c25ac7c05c18592be803859644a1ffa5d13fba9650432b3f5485911",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt2800y0xvddloette1o",
"routeId": "cmisbzt2700xxxvdd94g9vf21",
"moleculeId": "mfq1rxtp9jzc5o47kgz5547l",
"parentId": "cmisbzt2800xzxvdd7qks998s",
"reactionStepId": "y0zf2sbacbz94rm84b6b5lgb",
"isLeaf": false,
"molecule": {
"id": "mfq1rxtp9jzc5o47kgz5547l",
"inchikey": "TZRCKEJBCNIYST-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(S(=O)(=O)CC(=O)c2ccc(Cl)cc2)CC1"
},
"reactionStep": {
"id": "y0zf2sbacbz94rm84b6b5lgb",
"reactionHash": "976795f14c0dd71197bdf9e80a5f8121e716d6d7a55f7781e1dac292ea85053a",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt2800y1xvdd1sqk3vm3",
"routeId": "cmisbzt2700xxxvdd94g9vf21",
"moleculeId": "gumkbbwwlgpaj7o04pahnfqw",
"parentId": "cmisbzt2800y0xvddloette1o",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "gumkbbwwlgpaj7o04pahnfqw",
"inchikey": "KEVJRVHXORTWTR-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(S(C)(=O)=O)CC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt2800y2xvddinpwq73w",
"routeId": "cmisbzt2700xxxvdd94g9vf21",
"moleculeId": "dyn5o1jv0b4nyej71ykxlf8y",
"parentId": "cmisbzt2800y0xvddloette1o",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dyn5o1jv0b4nyej71ykxlf8y",
"inchikey": "LXNFVVDCCWUUKC-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(Cl)cc1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}