Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)NC(=O)c1cc(Cl)c(Oc2cnc(C3CC3)c(Cl)c2)cc1Cl
InChiKey
OQNIVETXXSREIN-UHFFFAOYSA-N
Route Signature
636b79eb44ee00f4a5b73aa267935d16aeb393762cad8fa39ef2bf7a202afab4
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_6db67f8dfcf832a04f2229a8",
"signature": "636b79eb44ee00f4a5b73aa267935d16aeb393762cad8fa39ef2bf7a202afab4",
"contentHash": "2127e8088df7dce2bf9584ff39d1844332600e849e44a7940b7d182b32654004",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_6a16dbcf6c35cf53c90963d9",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-04888",
"moleculeId": "sa_29498701c5d78fd5be1a0699",
"smiles": "CS(=O)(=O)NC(=O)c1cc(Cl)c(Oc2cnc(C3CC3)c(Cl)c2)cc1Cl",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_29498701c5d78fd5be1a0699",
"inchikey": "OQNIVETXXSREIN-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)NC(=O)c1cc(Cl)c(Oc2cnc(C3CC3)c(Cl)c2)cc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "15562",
"routeId": "sa_6db67f8dfcf832a04f2229a8",
"moleculeId": "sa_29498701c5d78fd5be1a0699",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_29498701c5d78fd5be1a0699",
"inchikey": "OQNIVETXXSREIN-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)NC(=O)c1cc(Cl)c(Oc2cnc(C3CC3)c(Cl)c2)cc1Cl"
},
"smiles": "CS(=O)(=O)NC(=O)c1cc(Cl)c(Oc2cnc(C3CC3)c(Cl)c2)cc1Cl",
"reactionStepId": "sa_e754ff438fc90ba8c2d71027",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120010183A1;0489;1162674\",\"rsmi\":\"O[C:6](=[O:7])[c:8]1[c:9]([Cl:10])[cH:11][c:12]([O:13][c:14]2[cH:15][c:16]([Cl:17])[c:18]([CH:19]3[CH2:20][CH2:21]3)[n:22][cH:23]2)[c:24]([Cl:25])[cH:26]1.[CH3:1][S:2](=[O:3])(=[O:4])[NH2:5]>CCN=C=NCCCN(C)C.CN(C)c1ccncc1.Cl.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][C:6](=[O:7])[c:8]1[c:9]([Cl:10])[cH:11][c:12]([O:13][c:14]2[cH:15][c:16]([Cl:17])[c:18]([CH:19]3[CH2:20][CH2:21]3)[n:22][cH:23]2)[c:24]([Cl:25])[cH:26]1\"},\"mapped_reaction_smiles\":\"O[C:6](=[O:7])[c:8]1[c:9]([Cl:10])[cH:11][c:12]([O:13][c:14]2[cH:15][c:16]([Cl:17])[c:18]([CH:19]3[CH2:20][CH2:21]3)[n:22][cH:23]2)[c:24]([Cl:25])[cH:26]1.[CH3:1][S:2](=[O:3])(=[O:4])[NH2:5]>CCN=C=NCCCN(C)C.CN(C)c1ccncc1.Cl.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][C:6](=[O:7])[c:8]1[c:9]([Cl:10])[cH:11][c:12]([O:13][c:14]2[cH:15][c:16]([Cl:17])[c:18]([CH:19]3[CH2:20][CH2:21]3)[n:22][cH:23]2)[c:24]([Cl:25])[cH:26]1\"}",
"reactionStep": {
"id": "sa_e754ff438fc90ba8c2d71027",
"reactionHash": "544558b0859249daeb4099d91be768b0d7f654dca309d4e046b3480e91dc9363"
},
"children": [
{
"id": "15563",
"routeId": "sa_6db67f8dfcf832a04f2229a8",
"moleculeId": "sa_634224b4575c376c03697c02",
"parentId": "15562",
"isLeaf": false,
"molecule": {
"id": "sa_634224b4575c376c03697c02",
"inchikey": "DACQPLNZQKJUHW-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(Cl)c(Oc2cnc(C3CC3)c(Cl)c2)cc1Cl"
},
"smiles": "O=C(O)c1cc(Cl)c(Oc2cnc(C3CC3)c(Cl)c2)cc1Cl",
"reactionStepId": "sa_f4d3b15206fa514371d44441",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120010183A1;0879;1162750\",\"rsmi\":\"CC(C)(C)[O:3][C:2](=[O:1])[c:4]1[c:5]([Cl:6])[cH:7][c:8]([O:9][c:10]2[cH:11][c:12]([Cl:13])[c:14]([CH:15]3[CH2:16][CH2:17]3)[n:18][cH:19]2)[c:20]([Cl:21])[cH:22]1>ClCCl.O=C(O)C(F)(F)F>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([Cl:6])[cH:7][c:8]([O:9][c:10]2[cH:11][c:12]([Cl:13])[c:14]([CH:15]3[CH2:16][CH2:17]3)[n:18][cH:19]2)[c:20]([Cl:21])[cH:22]1\"},\"mapped_reaction_smiles\":\"CC(C)(C)[O:3][C:2](=[O:1])[c:4]1[c:5]([Cl:6])[cH:7][c:8]([O:9][c:10]2[cH:11][c:12]([Cl:13])[c:14]([CH:15]3[CH2:16][CH2:17]3)[n:18][cH:19]2)[c:20]([Cl:21])[cH:22]1>ClCCl.O=C(O)C(F)(F)F>[O:1]=[C:2]([OH:3])[c:4]1[c:5]([Cl:6])[cH:7][c:8]([O:9][c:10]2[cH:11][c:12]([Cl:13])[c:14]([CH:15]3[CH2:16][CH2:17]3)[n:18][cH:19]2)[c:20]([Cl:21])[cH:22]1\"}",
"reactionStep": {
"id": "sa_f4d3b15206fa514371d44441",
"reactionHash": "e40d14f4f2d46f8275085dc99e79ebd3cab1accd4b0be256c7cd48c2f91f6e30"
},
"children": [
{
"id": "15564",
"routeId": "sa_6db67f8dfcf832a04f2229a8",
"moleculeId": "sa_2277f8a9dc9278a1a6836ed4",
"parentId": "15563",
"isLeaf": false,
"molecule": {
"id": "sa_2277f8a9dc9278a1a6836ed4",
"inchikey": "NFYXNYIIEVZEJX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)c1cc(Cl)c(Oc2cnc(C3CC3)c(Cl)c2)cc1Cl"
},
"smiles": "CC(C)(C)OC(=O)c1cc(Cl)c(Oc2cnc(C3CC3)c(Cl)c2)cc1Cl",
"reactionStepId": "sa_e48a79acb62f44ad7e430bf7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120010183A1;0875;1162749\",\"rsmi\":\"F[c:12]1[cH:11][c:9]([Cl:10])[c:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[cH:26][c:24]1[Cl:25].[OH:13][c:14]1[cH:15][c:16]([Cl:17])[c:18]([CH:19]2[CH2:20][CH2:21]2)[n:22][cH:23]1>CS(C)=O.O=C(O)O.[K+].[K+].[Na+].O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[c:8]1[c:9]([Cl:10])[cH:11][c:12]([O:13][c:14]2[cH:15][c:16]([Cl:17])[c:18]([CH:19]3[CH2:20][CH2:21]3)[n:22][cH:23]2)[c:24]([Cl:25])[cH:26]1\"},\"mapped_reaction_smiles\":\"F[c:12]1[cH:11][c:9]([Cl:10])[c:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[cH:26][c:24]1[Cl:25].[OH:13][c:14]1[cH:15][c:16]([Cl:17])[c:18]([CH:19]2[CH2:20][CH2:21]2)[n:22][cH:23]1>CS(C)=O.O=C(O)O.[K+].[K+].[Na+].O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[c:8]1[c:9]([Cl:10])[cH:11][c:12]([O:13][c:14]2[cH:15][c:16]([Cl:17])[c:18]([CH:19]3[CH2:20][CH2:21]3)[n:22][cH:23]2)[c:24]([Cl:25])[cH:26]1\"}",
"reactionStep": {
"id": "sa_e48a79acb62f44ad7e430bf7",
"reactionHash": "f475fa006f5c10411dbf2c973dbe154aff7424edb13765f96dfadef50908ad09"
},
"children": [
{
"id": "15565",
"routeId": "sa_6db67f8dfcf832a04f2229a8",
"moleculeId": "sa_23322718b4706afe97e5f71b",
"parentId": "15564",
"isLeaf": true,
"molecule": {
"id": "sa_23322718b4706afe97e5f71b",
"inchikey": "NCPJWBXWCICLPS-UHFFFAOYSA-N",
"smiles": "Oc1cnc(C2CC2)c(Cl)c1"
},
"smiles": "Oc1cnc(C2CC2)c(Cl)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15566",
"routeId": "sa_6db67f8dfcf832a04f2229a8",
"moleculeId": "sa_42785cd8ebccd8c1e58cdfdb",
"parentId": "15564",
"isLeaf": false,
"molecule": {
"id": "sa_42785cd8ebccd8c1e58cdfdb",
"inchikey": "RHIWYYPOZGNCIO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)c1cc(Cl)c(F)cc1Cl"
},
"smiles": "CC(C)(C)OC(=O)c1cc(Cl)c(F)cc1Cl",
"reactionStepId": "sa_a74b628eb62dff64b1b87081",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120010183A1;0871;1162748\",\"rsmi\":\"CC(C)(C)OC(=O)OC(=O)O[C:2]([CH3:1])([CH3:3])[CH3:4].[OH:5][C:6](=[O:7])[c:8]1[c:9]([Cl:10])[cH:11][c:12]([F:13])[c:14]([Cl:15])[cH:16]1>CC(C)(C)O.CN(C)c1ccccn1.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[c:8]1[c:9]([Cl:10])[cH:11][c:12]([F:13])[c:14]([Cl:15])[cH:16]1\"},\"mapped_reaction_smiles\":\"CC(C)(C)OC(=O)OC(=O)O[C:2]([CH3:1])([CH3:3])[CH3:4].[OH:5][C:6](=[O:7])[c:8]1[c:9]([Cl:10])[cH:11][c:12]([F:13])[c:14]([Cl:15])[cH:16]1>CC(C)(C)O.CN(C)c1ccccn1.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[c:8]1[c:9]([Cl:10])[cH:11][c:12]([F:13])[c:14]([Cl:15])[cH:16]1\"}",
"reactionStep": {
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"reactionHash": "5b010ae13aa7219bc385ef089b230ef58fb14117f1f298458cdb40456eada6ff"
},
"children": [
{
"id": "15567",
"routeId": "sa_6db67f8dfcf832a04f2229a8",
"moleculeId": "sa_214992d576724f1e631d21e2",
"parentId": "15566",
"isLeaf": true,
"molecule": {
"id": "sa_214992d576724f1e631d21e2",
"inchikey": "DJSYJVXNIQXPCN-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(Cl)c(F)cc1Cl"
},
"smiles": "O=C(O)c1cc(Cl)c(F)cc1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "15568",
"routeId": "sa_6db67f8dfcf832a04f2229a8",
"moleculeId": "sa_b273d4d4546165bca2b249b5",
"parentId": "15566",
"isLeaf": true,
"molecule": {
"id": "sa_b273d4d4546165bca2b249b5",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
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}
]
}
]
}
]
},
{
"id": "15569",
"routeId": "sa_6db67f8dfcf832a04f2229a8",
"moleculeId": "sa_91f5539f45b6d004f5d4f6c6",
"parentId": "15562",
"isLeaf": true,
"molecule": {
"id": "sa_91f5539f45b6d004f5d4f6c6",
"inchikey": "HNQIVZYLYMDVSB-UHFFFAOYSA-N",
"smiles": "CS(N)(=O)=O"
},
"smiles": "CS(N)(=O)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}