Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCN(CCC)Cc1cc(CO)c(=O)n2c(-c3c(C)cc(C)cc3C)cccc12
InChiKey
ZACUBKAMLHPGJQ-UHFFFAOYSA-N
Route Signature
1e7d1940e7c7cea0d006c67bbc71d4dcf7344c1ff0af350a01615a82a4c0f8ca
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_e2ce84fcc083f53f604ffac9",
"signature": "1e7d1940e7c7cea0d006c67bbc71d4dcf7344c1ff0af350a01615a82a4c0f8ca",
"contentHash": "f78fba71747debe82251433e58348b363bdd00a01bdfe24f6814956c450b689e",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_ad58dcef8fbeeb02319ef464",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-013/190",
"moleculeId": "sa_cb0a6fa748241b078cf26e2d",
"smiles": "CCCN(CCC)Cc1cc(CO)c(=O)n2c(-c3c(C)cc(C)cc3C)cccc12",
"routeLength": 4,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_cb0a6fa748241b078cf26e2d",
"inchikey": "ZACUBKAMLHPGJQ-UHFFFAOYSA-N",
"smiles": "CCCN(CCC)Cc1cc(CO)c(=O)n2c(-c3c(C)cc(C)cc3C)cccc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18210",
"routeId": "sa_e2ce84fcc083f53f604ffac9",
"moleculeId": "sa_cb0a6fa748241b078cf26e2d",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_cb0a6fa748241b078cf26e2d",
"inchikey": "ZACUBKAMLHPGJQ-UHFFFAOYSA-N",
"smiles": "CCCN(CCC)Cc1cc(CO)c(=O)n2c(-c3c(C)cc(C)cc3C)cccc12"
},
"smiles": "CCCN(CCC)Cc1cc(CO)c(=O)n2c(-c3c(C)cc(C)cc3C)cccc12",
"reactionStepId": "sa_b9c7aaf09c7a392080b976f5",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_b9c7aaf09c7a392080b976f5",
"reactionHash": "098e961c2bd6e6c37ff93df008e54fe1a37cbf62075547ef19add656e8f71f1f"
},
"children": [
{
"id": "18211",
"routeId": "sa_e2ce84fcc083f53f604ffac9",
"moleculeId": "sa_15c630526d027de5d8aef745",
"parentId": "18210",
"isLeaf": false,
"molecule": {
"id": "sa_15c630526d027de5d8aef745",
"inchikey": "CYKQOSNBUXVSRS-UHFFFAOYSA-N",
"smiles": "CCCN(CCC)Cc1cc(C(=O)OCC)c(=O)n2c(-c3c(C)cc(C)cc3C)cccc12"
},
"smiles": "CCCN(CCC)Cc1cc(C(=O)OCC)c(=O)n2c(-c3c(C)cc(C)cc3C)cccc12",
"reactionStepId": "sa_2e4c9696012afc57c9af0b16",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_2e4c9696012afc57c9af0b16",
"reactionHash": "2bb488f354b14ef88b7565630801ddc89c2c743a4b70c97f5dc25ecbe5e5f20a"
},
"children": [
{
"id": "18212",
"routeId": "sa_e2ce84fcc083f53f604ffac9",
"moleculeId": "sa_d583811025f8dd01cfc19ff3",
"parentId": "18211",
"isLeaf": true,
"molecule": {
"id": "sa_d583811025f8dd01cfc19ff3",
"inchikey": "JVCCMXQDRZDLSY-UHFFFAOYSA-N",
"smiles": "CC(=O)O[BH-](OC(C)=O)OC(C)=O"
},
"smiles": "CC(=O)O[BH-](OC(C)=O)OC(C)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18213",
"routeId": "sa_e2ce84fcc083f53f604ffac9",
"moleculeId": "sa_8359fc232f5466a858c8af4e",
"parentId": "18211",
"isLeaf": true,
"molecule": {
"id": "sa_8359fc232f5466a858c8af4e",
"inchikey": "NBBJYMSMWIIQGU-UHFFFAOYSA-N",
"smiles": "CCC=O"
},
"smiles": "CCC=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18214",
"routeId": "sa_e2ce84fcc083f53f604ffac9",
"moleculeId": "sa_d29e761770e6072e2895db17",
"parentId": "18211",
"isLeaf": true,
"molecule": {
"id": "sa_d29e761770e6072e2895db17",
"inchikey": "VNWKTOKETHGBQD-UHFFFAOYSA-N",
"smiles": "C"
},
"smiles": "C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18215",
"routeId": "sa_e2ce84fcc083f53f604ffac9",
"moleculeId": "sa_ffcd59133af960a759175a72",
"parentId": "18211",
"isLeaf": false,
"molecule": {
"id": "sa_ffcd59133af960a759175a72",
"inchikey": "WXYSRZZFGCZMCH-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(C#N)c2cccc(-c3c(C)cc(C)cc3C)n2c1=O"
},
"smiles": "CCOC(=O)c1cc(C#N)c2cccc(-c3c(C)cc(C)cc3C)n2c1=O",
"reactionStepId": "sa_c446cf1a4bc9e8fbc73f05e6",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_c446cf1a4bc9e8fbc73f05e6",
"reactionHash": "c0a4ca9d3fdaa02a2ce4347274ca793fcb0917c4b69b3a70b866325f9f781a22"
},
"children": [
{
"id": "18216",
"routeId": "sa_e2ce84fcc083f53f604ffac9",
"moleculeId": "sa_0553be87bb49fb4dc53aa354",
"parentId": "18215",
"isLeaf": true,
"molecule": {
"id": "sa_0553be87bb49fb4dc53aa354",
"inchikey": "LTMHNWPUDSTBKD-UHFFFAOYSA-N",
"smiles": "CCOC=C(C(=O)OCC)C(=O)OCC"
},
"smiles": "CCOC=C(C(=O)OCC)C(=O)OCC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18217",
"routeId": "sa_e2ce84fcc083f53f604ffac9",
"moleculeId": "sa_ccb1d70f653f983000dcbbe9",
"parentId": "18215",
"isLeaf": false,
"molecule": {
"id": "sa_ccb1d70f653f983000dcbbe9",
"inchikey": "NUADNHWHSSKUGR-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)c(-c2cccc(CC#N)n2)c(C)c1"
},
"smiles": "Cc1cc(C)c(-c2cccc(CC#N)n2)c(C)c1",
"reactionStepId": "sa_9c6384ab0f188fc531952b58",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_9c6384ab0f188fc531952b58",
"reactionHash": "f08fcf4e9ae7ce9f38ff26f475de691f2217e416f1d0b8417c9fd80a6e14b2eb"
},
"children": [
{
"id": "18218",
"routeId": "sa_e2ce84fcc083f53f604ffac9",
"moleculeId": "sa_f93ef3e5d60ee2647eee4d0b",
"parentId": "18217",
"isLeaf": true,
"molecule": {
"id": "sa_f93ef3e5d60ee2647eee4d0b",
"inchikey": "HIKRRXNPAIMTQI-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)c(-c2cccc(Br)n2)c(C)c1"
},
"smiles": "Cc1cc(C)c(-c2cccc(Br)n2)c(C)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18219",
"routeId": "sa_e2ce84fcc083f53f604ffac9",
"moleculeId": "sa_94d2c90dcb818823484fce3a",
"parentId": "18217",
"isLeaf": true,
"molecule": {
"id": "sa_94d2c90dcb818823484fce3a",
"inchikey": "WEVYAHXRMPXWCK-UHFFFAOYSA-N",
"smiles": "CC#N"
},
"smiles": "CC#N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}