Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(-c2cccc(C(F)(F)F)c2)c(F)cc1-c1nncc2cc(S(=O)(=O)Nc3ccon3)ccc12
InChiKey
NJURXWRXDXNGMB-UHFFFAOYSA-N
Route Signature
c3f0bab8b7d6b3cb66bac7af68a92d6be6f09515618d20e3d1d3ece26d8bbc48
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_d843316cd50f97f48ced6423",
"signature": "c3f0bab8b7d6b3cb66bac7af68a92d6be6f09515618d20e3d1d3ece26d8bbc48",
"contentHash": "f6fb96d496d71d771ef6841aca9477ff7f335c74cc594c61768ea8ca4c7f2329",
"length": 5,
"isConvergent": false
},
"target": {
"id": "sa_88b8873655daf1c90d667495",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-054/190",
"moleculeId": "sa_9c1b9a9b00b1780c52f49890",
"smiles": "COc1cc(-c2cccc(C(F)(F)F)c2)c(F)cc1-c1nncc2cc(S(=O)(=O)Nc3ccon3)ccc12",
"routeLength": 5,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_9c1b9a9b00b1780c52f49890",
"inchikey": "NJURXWRXDXNGMB-UHFFFAOYSA-N",
"smiles": "COc1cc(-c2cccc(C(F)(F)F)c2)c(F)cc1-c1nncc2cc(S(=O)(=O)Nc3ccon3)ccc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18733",
"routeId": "sa_d843316cd50f97f48ced6423",
"moleculeId": "sa_9c1b9a9b00b1780c52f49890",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_9c1b9a9b00b1780c52f49890",
"inchikey": "NJURXWRXDXNGMB-UHFFFAOYSA-N",
"smiles": "COc1cc(-c2cccc(C(F)(F)F)c2)c(F)cc1-c1nncc2cc(S(=O)(=O)Nc3ccon3)ccc12"
},
"smiles": "COc1cc(-c2cccc(C(F)(F)F)c2)c(F)cc1-c1nncc2cc(S(=O)(=O)Nc3ccon3)ccc12",
"reactionStepId": "sa_6ce65127ed0d2c04c0b56d64",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_6ce65127ed0d2c04c0b56d64",
"reactionHash": "4409e14b20b2ae123c6576ee38df2e1f3d7f7642da1964809035912bfa99b713"
},
"children": [
{
"id": "18734",
"routeId": "sa_d843316cd50f97f48ced6423",
"moleculeId": "sa_b5462cf05427c39c45ab3511",
"parentId": "18733",
"isLeaf": false,
"molecule": {
"id": "sa_b5462cf05427c39c45ab3511",
"inchikey": "DFDPJXOINXUEEL-UHFFFAOYSA-N",
"smiles": "COc1cc(Br)c(F)cc1-c1nncc2cc(S(=O)(=O)Nc3ccon3)ccc12"
},
"smiles": "COc1cc(Br)c(F)cc1-c1nncc2cc(S(=O)(=O)Nc3ccon3)ccc12",
"reactionStepId": "sa_5ca9e2b48b6d37409700049b",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_5ca9e2b48b6d37409700049b",
"reactionHash": "a6a57cb76e97f6d53cedb2847f0ff816cb26ff6891f8c5f3aa08574d49b0de63"
},
"children": [
{
"id": "18735",
"routeId": "sa_d843316cd50f97f48ced6423",
"moleculeId": "sa_5e85813c731f091d5f649fc7",
"parentId": "18734",
"isLeaf": false,
"molecule": {
"id": "sa_5e85813c731f091d5f649fc7",
"inchikey": "MHZGQPRFDTVCET-UHFFFAOYSA-N",
"smiles": "COc1cc(Br)c(F)cc1-c1nncc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc12"
},
"smiles": "COc1cc(Br)c(F)cc1-c1nncc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc12",
"reactionStepId": "sa_80ae19c03b2cb9a343fe8703",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_80ae19c03b2cb9a343fe8703",
"reactionHash": "39bb10f7662c259c566585af7e78c8ef837ac1db4f0d585866b7d9b52ba40f38"
},
"children": [
{
"id": "18736",
"routeId": "sa_d843316cd50f97f48ced6423",
"moleculeId": "sa_593ad28f469e9d1d9a93db15",
"parentId": "18735",
"isLeaf": true,
"molecule": {
"id": "sa_593ad28f469e9d1d9a93db15",
"inchikey": "KEQGZUUPPQEDPF-UHFFFAOYSA-N",
"smiles": "CC1(C)C(=O)N(Cl)C(=O)N1Cl"
},
"smiles": "CC1(C)C(=O)N(Cl)C(=O)N1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18737",
"routeId": "sa_d843316cd50f97f48ced6423",
"moleculeId": "sa_4c9cbbfe80263a4e6b127160",
"parentId": "18735",
"isLeaf": false,
"molecule": {
"id": "sa_4c9cbbfe80263a4e6b127160",
"inchikey": "MKFNXCPFTLNNBT-UHFFFAOYSA-N",
"smiles": "COc1cc(Br)c(F)cc1-c1nncc2cc(SCc3ccccc3)ccc12"
},
"smiles": "COc1cc(Br)c(F)cc1-c1nncc2cc(SCc3ccccc3)ccc12",
"reactionStepId": "sa_6627aecd8c0c3e22d10e430a",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_6627aecd8c0c3e22d10e430a",
"reactionHash": "11ea176bee566b7a2946c24be1b7a98a4e871b0368b21a91795d95b53379ca65"
},
"children": [
{
"id": "18738",
"routeId": "sa_d843316cd50f97f48ced6423",
"moleculeId": "sa_751af93ac4a014486ca5f3fd",
"parentId": "18737",
"isLeaf": true,
"molecule": {
"id": "sa_751af93ac4a014486ca5f3fd",
"inchikey": "SLRIEQNHQFNFJT-UHFFFAOYSA-N",
"smiles": "COc1cc(Br)c(F)cc1B(O)O"
},
"smiles": "COc1cc(Br)c(F)cc1B(O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18739",
"routeId": "sa_d843316cd50f97f48ced6423",
"moleculeId": "sa_831ea4044619f17514ce9d81",
"parentId": "18737",
"isLeaf": false,
"molecule": {
"id": "sa_831ea4044619f17514ce9d81",
"inchikey": "WBCXFPJKBQSZJU-UHFFFAOYSA-N",
"smiles": "Clc1nncc2cc(SCc3ccccc3)ccc12"
},
"smiles": "Clc1nncc2cc(SCc3ccccc3)ccc12",
"reactionStepId": "sa_ad8e9a0b4641e2115d038740",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_ad8e9a0b4641e2115d038740",
"reactionHash": "9788aee61daa593ceaa6ad862b07d2be9fbf9935fd89cda32ac2819c8fdfbbf7"
},
"children": [
{
"id": "18740",
"routeId": "sa_d843316cd50f97f48ced6423",
"moleculeId": "sa_1bc26bede2a41c37635ed8a5",
"parentId": "18739",
"isLeaf": true,
"molecule": {
"id": "sa_1bc26bede2a41c37635ed8a5",
"inchikey": "GHENEHYQUQKATD-UHFFFAOYSA-N",
"smiles": "Clc1nncc2cc(Br)ccc12"
},
"smiles": "Clc1nncc2cc(Br)ccc12",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18741",
"routeId": "sa_d843316cd50f97f48ced6423",
"moleculeId": "sa_860efbb3d094c64c6ad41f9b",
"parentId": "18739",
"isLeaf": true,
"molecule": {
"id": "sa_860efbb3d094c64c6ad41f9b",
"inchikey": "UENWRTRMUIOCKN-UHFFFAOYSA-N",
"smiles": "SCc1ccccc1"
},
"smiles": "SCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "18742",
"routeId": "sa_d843316cd50f97f48ced6423",
"moleculeId": "sa_037c58d778951519c5781c30",
"parentId": "18735",
"isLeaf": true,
"molecule": {
"id": "sa_037c58d778951519c5781c30",
"inchikey": "XBNGYFFABRKICK-UHFFFAOYSA-N",
"smiles": "Oc1c(F)c(F)c(F)c(F)c1F"
},
"smiles": "Oc1c(F)c(F)c(F)c(F)c1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18743",
"routeId": "sa_d843316cd50f97f48ced6423",
"moleculeId": "sa_106b35b8a76bbe73829a0a69",
"parentId": "18735",
"isLeaf": true,
"molecule": {
"id": "sa_106b35b8a76bbe73829a0a69",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"smiles": "O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "18744",
"routeId": "sa_d843316cd50f97f48ced6423",
"moleculeId": "sa_c2b4ee6d1f3ad25b8f5e8d13",
"parentId": "18734",
"isLeaf": true,
"molecule": {
"id": "sa_c2b4ee6d1f3ad25b8f5e8d13",
"inchikey": "RHFWLPWDOYJEAL-UHFFFAOYSA-N",
"smiles": "Nc1ccon1"
},
"smiles": "Nc1ccon1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "18745",
"routeId": "sa_d843316cd50f97f48ced6423",
"moleculeId": "sa_87d11641e1d5bd9eb5a3ca58",
"parentId": "18733",
"isLeaf": true,
"molecule": {
"id": "sa_87d11641e1d5bd9eb5a3ca58",
"inchikey": "WOAORAPRPVIATR-UHFFFAOYSA-N",
"smiles": "OB(O)c1cccc(C(F)(F)F)c1"
},
"smiles": "OB(O)c1cccc(C(F)(F)F)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}