Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=c1ccc2cc(C(F)(F)F)c(F)cc2[nH]1
InChiKey
RUXOPSUQJOIKGP-UHFFFAOYSA-N
Route Signature
c9772a8bdbe5987516882ebbc23027ec16d5f579443631c82bb604d888a5ec28
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_de6affd737878cd29f1786fc",
"signature": "c9772a8bdbe5987516882ebbc23027ec16d5f579443631c82bb604d888a5ec28",
"contentHash": "63c4c44dec58d279f799abef744f6bcd8cde5fd6d1b3921a1913d5e43f9dfd05",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_ceec70747d106192038e6a7b",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-06912",
"moleculeId": "sa_89e1f290f6a7d904a53f1ab0",
"smiles": "O=c1ccc2cc(C(F)(F)F)c(F)cc2[nH]1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_89e1f290f6a7d904a53f1ab0",
"inchikey": "RUXOPSUQJOIKGP-UHFFFAOYSA-N",
"smiles": "O=c1ccc2cc(C(F)(F)F)c(F)cc2[nH]1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "8175",
"routeId": "sa_de6affd737878cd29f1786fc",
"moleculeId": "sa_89e1f290f6a7d904a53f1ab0",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_89e1f290f6a7d904a53f1ab0",
"inchikey": "RUXOPSUQJOIKGP-UHFFFAOYSA-N",
"smiles": "O=c1ccc2cc(C(F)(F)F)c(F)cc2[nH]1"
},
"smiles": "O=c1ccc2cc(C(F)(F)F)c(F)cc2[nH]1",
"reactionStepId": "sa_2427c3edb8e1f45b04144f32",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150259330A1;0600;1752274\",\"rsmi\":\"CCO[C:2](=[O:1])/[CH:3]=[CH:4]/[c:5]1[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[c:12]([F:13])[cH:14][c:15]1[NH2:16]>C1COCCO1.Cl>[O:1]=[c:2]1[cH:3][cH:4][c:5]2[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[c:12]([F:13])[cH:14][c:15]2[nH:16]1\"},\"mapped_reaction_smiles\":\"CCO[C:2](=[O:1])/[CH:3]=[CH:4]/[c:5]1[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[c:12]([F:13])[cH:14][c:15]1[NH2:16]>C1COCCO1.Cl>[O:1]=[c:2]1[cH:3][cH:4][c:5]2[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[c:12]([F:13])[cH:14][c:15]2[nH:16]1\"}",
"reactionStep": {
"id": "sa_2427c3edb8e1f45b04144f32",
"reactionHash": "62cfba74802966614f3e918928edbf77c94075a6b62c6ba47831b01e879c5a42"
},
"children": [
{
"id": "8176",
"routeId": "sa_de6affd737878cd29f1786fc",
"moleculeId": "sa_cc80521713a14724793e613f",
"parentId": "8175",
"isLeaf": false,
"molecule": {
"id": "sa_cc80521713a14724793e613f",
"inchikey": "OOFBJJDTRGPSGO-ONEGZZNKSA-N",
"smiles": "CCOC(=O)/C=C/c1cc(C(F)(F)F)c(F)cc1N"
},
"smiles": "CCOC(=O)/C=C/c1cc(C(F)(F)F)c(F)cc1N",
"reactionStepId": "sa_171bc1e454ad639fe9a1793c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150259330A1;0599;1752273\",\"rsmi\":\"Br[c:8]1[c:9]([NH2:10])[cH:11][c:12]([F:13])[c:14]([C:15]([F:16])([F:17])[F:18])[cH:19]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]=[CH2:7]>CC(=O)O.CC(=O)O.CCN(CC)CC.Cc1ccccc1P(c1ccccc1C)c1ccccc1C.[Pd+2]>[CH3:1][CH2:2][O:3][C:4](=[O:5])/[CH:6]=[CH:7]/[c:8]1[c:9]([NH2:10])[cH:11][c:12]([F:13])[c:14]([C:15]([F:16])([F:17])[F:18])[cH:19]1\"},\"mapped_reaction_smiles\":\"Br[c:8]1[c:9]([NH2:10])[cH:11][c:12]([F:13])[c:14]([C:15]([F:16])([F:17])[F:18])[cH:19]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]=[CH2:7]>CC(=O)O.CC(=O)O.CCN(CC)CC.Cc1ccccc1P(c1ccccc1C)c1ccccc1C.[Pd+2]>[CH3:1][CH2:2][O:3][C:4](=[O:5])/[CH:6]=[CH:7]/[c:8]1[c:9]([NH2:10])[cH:11][c:12]([F:13])[c:14]([C:15]([F:16])([F:17])[F:18])[cH:19]1\"}",
"reactionStep": {
"id": "sa_171bc1e454ad639fe9a1793c",
"reactionHash": "1ed006505dbe4f494dd3995114c2e69d69c9620134beb72ec94af872e49f4a47"
},
"children": [
{
"id": "8177",
"routeId": "sa_de6affd737878cd29f1786fc",
"moleculeId": "sa_49f790140ae6f7f08f976f91",
"parentId": "8176",
"isLeaf": false,
"molecule": {
"id": "sa_49f790140ae6f7f08f976f91",
"inchikey": "HPYWKQKBKNKSDG-UHFFFAOYSA-N",
"smiles": "Nc1cc(F)c(C(F)(F)F)cc1Br"
},
"smiles": "Nc1cc(F)c(C(F)(F)F)cc1Br",
"reactionStepId": "sa_f52616d3daec61d14e19dc95",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150259330A1;0598;1752272\",\"rsmi\":\"O=C1CCC(=O)N1[Br:4].[NH2:1][c:2]1[cH:3][cH:5][c:6]([C:7]([F:8])([F:9])[F:10])[c:11]([F:12])[cH:13]1>ClCCl>[NH2:1][c:2]1[c:3]([Br:4])[cH:5][c:6]([C:7]([F:8])([F:9])[F:10])[c:11]([F:12])[cH:13]1\"},\"mapped_reaction_smiles\":\"O=C1CCC(=O)N1[Br:4].[NH2:1][c:2]1[cH:3][cH:5][c:6]([C:7]([F:8])([F:9])[F:10])[c:11]([F:12])[cH:13]1>ClCCl>[NH2:1][c:2]1[c:3]([Br:4])[cH:5][c:6]([C:7]([F:8])([F:9])[F:10])[c:11]([F:12])[cH:13]1\"}",
"reactionStep": {
"id": "sa_f52616d3daec61d14e19dc95",
"reactionHash": "7de59842e265a3d373936496ea4d5d15fe8bd7ff2a9562578220d450ffd7209e"
},
"children": [
{
"id": "8178",
"routeId": "sa_de6affd737878cd29f1786fc",
"moleculeId": "sa_6adb1fb4ddc681393c2383dc",
"parentId": "8177",
"isLeaf": true,
"molecule": {
"id": "sa_6adb1fb4ddc681393c2383dc",
"inchikey": "CRRVZRDISHOQQL-UHFFFAOYSA-N",
"smiles": "Nc1ccc(C(F)(F)F)c(F)c1"
},
"smiles": "Nc1ccc(C(F)(F)F)c(F)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "8179",
"routeId": "sa_de6affd737878cd29f1786fc",
"moleculeId": "sa_ccdcf23ac83e7a68bfa4f2e5",
"parentId": "8177",
"isLeaf": true,
"molecule": {
"id": "sa_ccdcf23ac83e7a68bfa4f2e5",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"smiles": "O=C1CCC(=O)N1Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "8180",
"routeId": "sa_de6affd737878cd29f1786fc",
"moleculeId": "sa_167a1e4c9d83b5bfc1544756",
"parentId": "8176",
"isLeaf": true,
"molecule": {
"id": "sa_167a1e4c9d83b5bfc1544756",
"inchikey": "JIGUQPWFLRLWPJ-UHFFFAOYSA-N",
"smiles": "C=CC(=O)OCC"
},
"smiles": "C=CC(=O)OCC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}