Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1c(C#N)c(C)cc2c1C(C)(C)CCC2(C)C
InChiKey
RXUCYYIOZGJEHT-UHFFFAOYSA-N
Route Signature
5eb00e19d2134ebf2205d23b894355d7257d1a94d4cd8257cdc28dd142e38481
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_bb77313b470e4c948f060392",
"signature": "5eb00e19d2134ebf2205d23b894355d7257d1a94d4cd8257cdc28dd142e38481",
"contentHash": "4b5acaf00c07658ac0343c6503e8659d39d787aca8918815d8931aae3d307f4b",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_8f3275f312cffa483e5effd3",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-03297",
"moleculeId": "sa_a08593ee3239baf30e19ed00",
"smiles": "COc1c(C#N)c(C)cc2c1C(C)(C)CCC2(C)C",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_a08593ee3239baf30e19ed00",
"inchikey": "RXUCYYIOZGJEHT-UHFFFAOYSA-N",
"smiles": "COc1c(C#N)c(C)cc2c1C(C)(C)CCC2(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15090",
"routeId": "sa_bb77313b470e4c948f060392",
"moleculeId": "sa_a08593ee3239baf30e19ed00",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_a08593ee3239baf30e19ed00",
"inchikey": "RXUCYYIOZGJEHT-UHFFFAOYSA-N",
"smiles": "COc1c(C#N)c(C)cc2c1C(C)(C)CCC2(C)C"
},
"smiles": "COc1c(C#N)c(C)cc2c1C(C)(C)CCC2(C)C",
"reactionStepId": "sa_4dfbee02256bab467197d986",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04483786;;125747\",\"rsmi\":\"O=[CH:5][c:4]1[c:3]([O:2][CH3:1])[c:11]2[c:10]([cH:9][c:7]1[CH3:8])[C:17]([CH3:18])([CH3:19])[CH2:16][CH2:15][C:12]2([CH3:13])[CH3:14].O[NH2:6]>CCCCCC.CCOC(C)=O.Cc1ccccc1.Cl.O.c1ccncc1>[CH3:1][O:2][c:3]1[c:4]([C:5]#[N:6])[c:7]([CH3:8])[cH:9][c:10]2[c:11]1[C:12]([CH3:13])([CH3:14])[CH2:15][CH2:16][C:17]2([CH3:18])[CH3:19]\"},\"mapped_reaction_smiles\":\"O=[CH:5][c:4]1[c:3]([O:2][CH3:1])[c:11]2[c:10]([cH:9][c:7]1[CH3:8])[C:17]([CH3:18])([CH3:19])[CH2:16][CH2:15][C:12]2([CH3:13])[CH3:14].O[NH2:6]>CCCCCC.CCOC(C)=O.Cc1ccccc1.Cl.O.c1ccncc1>[CH3:1][O:2][c:3]1[c:4]([C:5]#[N:6])[c:7]([CH3:8])[cH:9][c:10]2[c:11]1[C:12]([CH3:13])([CH3:14])[CH2:15][CH2:16][C:17]2([CH3:18])[CH3:19]\"}",
"reactionStep": {
"id": "sa_4dfbee02256bab467197d986",
"reactionHash": "40a01dac44cd9d235022260cac5a8183af1d6465c3f062d45ac260748c996b74"
},
"children": [
{
"id": "15091",
"routeId": "sa_bb77313b470e4c948f060392",
"moleculeId": "sa_04a18e3f07bde82ca29399ee",
"parentId": "15090",
"isLeaf": true,
"molecule": {
"id": "sa_04a18e3f07bde82ca29399ee",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"smiles": "NO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15092",
"routeId": "sa_bb77313b470e4c948f060392",
"moleculeId": "sa_6a9829f2dae0b164a52b6049",
"parentId": "15090",
"isLeaf": false,
"molecule": {
"id": "sa_6a9829f2dae0b164a52b6049",
"inchikey": "WPUPOYSDTDHCGJ-UHFFFAOYSA-N",
"smiles": "COc1c(C=O)c(C)cc2c1C(C)(C)CCC2(C)C"
},
"smiles": "COc1c(C=O)c(C)cc2c1C(C)(C)CCC2(C)C",
"reactionStepId": "sa_bf4cfc8ec09738b1ba269875",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04483786;;125746\",\"rsmi\":\"O[C:5](C(F)(F)F)=[O:6].[CH3:1][O:2][c:3]1[cH:4][c:7]([CH3:8])[cH:9][c:10]2[c:11]1[C:12]([CH3:13])([CH3:14])[CH2:15][CH2:16][C:17]2([CH3:18])[CH3:19]>C1N2CN3CN1CN(C2)C3>[CH3:1][O:2][c:3]1[c:4]([CH:5]=[O:6])[c:7]([CH3:8])[cH:9][c:10]2[c:11]1[C:12]([CH3:13])([CH3:14])[CH2:15][CH2:16][C:17]2([CH3:18])[CH3:19]\"},\"mapped_reaction_smiles\":\"O[C:5](C(F)(F)F)=[O:6].[CH3:1][O:2][c:3]1[cH:4][c:7]([CH3:8])[cH:9][c:10]2[c:11]1[C:12]([CH3:13])([CH3:14])[CH2:15][CH2:16][C:17]2([CH3:18])[CH3:19]>C1N2CN3CN1CN(C2)C3>[CH3:1][O:2][c:3]1[c:4]([CH:5]=[O:6])[c:7]([CH3:8])[cH:9][c:10]2[c:11]1[C:12]([CH3:13])([CH3:14])[CH2:15][CH2:16][C:17]2([CH3:18])[CH3:19]\"}",
"reactionStep": {
"id": "sa_bf4cfc8ec09738b1ba269875",
"reactionHash": "e7f1eacbddb763ea1abd07c2a83cbec61814fdcaf9310dd9833aee1c41c97ba3"
},
"children": [
{
"id": "15093",
"routeId": "sa_bb77313b470e4c948f060392",
"moleculeId": "sa_9ee2874235e55f5108d172bc",
"parentId": "15092",
"isLeaf": true,
"molecule": {
"id": "sa_9ee2874235e55f5108d172bc",
"inchikey": "DTQVDTLACAAQTR-UHFFFAOYSA-N",
"smiles": "O=C(O)C(F)(F)F"
},
"smiles": "O=C(O)C(F)(F)F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15094",
"routeId": "sa_bb77313b470e4c948f060392",
"moleculeId": "sa_cf9a806075b74b97b7467103",
"parentId": "15092",
"isLeaf": false,
"molecule": {
"id": "sa_cf9a806075b74b97b7467103",
"inchikey": "ZHZCSOFYUGAJBH-UHFFFAOYSA-N",
"smiles": "COc1cc(C)cc2c1C(C)(C)CCC2(C)C"
},
"smiles": "COc1cc(C)cc2c1C(C)(C)CCC2(C)C",
"reactionStepId": "sa_536a88e7b5781eae54fef12f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04483786;;125745\",\"rsmi\":\"COS(=O)(=O)O[CH3:1].[OH:2][c:3]1[cH:4][c:5]([CH3:6])[cH:7][c:8]2[c:9]1[C:10]([CH3:11])([CH3:12])[CH2:13][CH2:14][C:15]2([CH3:16])[CH3:17]>CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.ClCCl.O.Cl.[Na+].O>[CH3:1][O:2][c:3]1[cH:4][c:5]([CH3:6])[cH:7][c:8]2[c:9]1[C:10]([CH3:11])([CH3:12])[CH2:13][CH2:14][C:15]2([CH3:16])[CH3:17]\"},\"mapped_reaction_smiles\":\"COS(=O)(=O)O[CH3:1].[OH:2][c:3]1[cH:4][c:5]([CH3:6])[cH:7][c:8]2[c:9]1[C:10]([CH3:11])([CH3:12])[CH2:13][CH2:14][C:15]2([CH3:16])[CH3:17]>CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.ClCCl.O.Cl.[Na+].O>[CH3:1][O:2][c:3]1[cH:4][c:5]([CH3:6])[cH:7][c:8]2[c:9]1[C:10]([CH3:11])([CH3:12])[CH2:13][CH2:14][C:15]2([CH3:16])[CH3:17]\"}",
"reactionStep": {
"id": "sa_536a88e7b5781eae54fef12f",
"reactionHash": "f7ff800180ad5f3d03b2ba8a33cdae2f9c38626b841510781836f393e8492570"
},
"children": [
{
"id": "15095",
"routeId": "sa_bb77313b470e4c948f060392",
"moleculeId": "sa_066f70bfd27f0feaa4db9c6f",
"parentId": "15094",
"isLeaf": false,
"molecule": {
"id": "sa_066f70bfd27f0feaa4db9c6f",
"inchikey": "FRYUFVBGUAOIDZ-UHFFFAOYSA-N",
"smiles": "Cc1cc(O)c2c(c1)C(C)(C)CCC2(C)C"
},
"smiles": "Cc1cc(O)c2c(c1)C(C)(C)CCC2(C)C",
"reactionStepId": "sa_0c25e4fabe60ecd2b8eb0b18",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04483786;;125744\",\"rsmi\":\"Cl[C:9]([CH3:10])([CH3:11])[CH2:12][CH2:13][C:14](Cl)([CH3:15])[CH3:16].[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([OH:7])[cH:8]1>ClCCCl.[Al+3].Cl.Cl.Cl>[CH3:1][c:2]1[cH:3][c:4]2[c:5]([c:6]([OH:7])[cH:8]1)[C:9]([CH3:10])([CH3:11])[CH2:12][CH2:13][C:14]2([CH3:15])[CH3:16]\"},\"mapped_reaction_smiles\":\"Cl[C:9]([CH3:10])([CH3:11])[CH2:12][CH2:13][C:14](Cl)([CH3:15])[CH3:16].[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([OH:7])[cH:8]1>ClCCCl.[Al+3].Cl.Cl.Cl>[CH3:1][c:2]1[cH:3][c:4]2[c:5]([c:6]([OH:7])[cH:8]1)[C:9]([CH3:10])([CH3:11])[CH2:12][CH2:13][C:14]2([CH3:15])[CH3:16]\"}",
"reactionStep": {
"id": "sa_0c25e4fabe60ecd2b8eb0b18",
"reactionHash": "597b116395ed1a97fc5a849d4622cd31ceb06c3953cc22f5a727d37f62f317ba"
},
"children": [
{
"id": "15096",
"routeId": "sa_bb77313b470e4c948f060392",
"moleculeId": "sa_a995d67a14cc6560f89625be",
"parentId": "15095",
"isLeaf": true,
"molecule": {
"id": "sa_a995d67a14cc6560f89625be",
"inchikey": "HSTAGCWQAIXJQM-UHFFFAOYSA-N",
"smiles": "CC(C)(Cl)CCC(C)(C)Cl"
},
"smiles": "CC(C)(Cl)CCC(C)(C)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15097",
"routeId": "sa_bb77313b470e4c948f060392",
"moleculeId": "sa_971582e051a3a1e177c4aadc",
"parentId": "15095",
"isLeaf": true,
"molecule": {
"id": "sa_971582e051a3a1e177c4aadc",
"inchikey": "RLSSMJSEOOYNOY-UHFFFAOYSA-N",
"smiles": "Cc1cccc(O)c1"
},
"smiles": "Cc1cccc(O)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "15098",
"routeId": "sa_bb77313b470e4c948f060392",
"moleculeId": "sa_593fd09433db80d5dc575b2c",
"parentId": "15094",
"isLeaf": true,
"molecule": {
"id": "sa_593fd09433db80d5dc575b2c",
"inchikey": "VAYGXNSJCAHWJZ-UHFFFAOYSA-N",
"smiles": "COS(=O)(=O)OC"
},
"smiles": "COS(=O)(=O)OC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}