Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(O)CC1(O)CCc2c(Cl)cc(F)cc21
InChiKey
QTTNKUWTLRRACA-UHFFFAOYSA-N
Route Signature
e3bd79b3cd13f4558b5d7923115c53afcbbcdbbfd4bd06ea827f508bfa94cd3f
Synthesis route with 2 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0d9m02eza8ddq189sntk",
"signature": "426c72cd464daf89f3411a4b3267a9878d9847282eb6ac0cfb77ab9ebb659928",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0d9j02ema8ddynkb26rm",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00825",
"moleculeId": "wnfw3pwyasb5hyvffstbyt6o",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "wnfw3pwyasb5hyvffstbyt6o",
"inchikey": "QTTNKUWTLRRACA-UHFFFAOYSA-N",
"smiles": "O=C(O)CC1(O)CCc2c(Cl)cc(F)cc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "cmisc0d9m02f0a8dd2plmjq2a",
"routeId": "cmisc0d9m02eza8ddq189sntk",
"moleculeId": "wnfw3pwyasb5hyvffstbyt6o",
"parentId": null,
"reactionStepId": "y4a2qnalu291pyak7k7krfsw",
"isLeaf": false,
"molecule": {
"id": "wnfw3pwyasb5hyvffstbyt6o",
"inchikey": "QTTNKUWTLRRACA-UHFFFAOYSA-N",
"smiles": "O=C(O)CC1(O)CCc2c(Cl)cc(F)cc21"
},
"reactionStep": {
"id": "y4a2qnalu291pyak7k7krfsw",
"reactionHash": "cb788d232266cf1dd96a30c4753830771bf40b2f746c661fa6e2713e1c3888fa",
"template": null,
"metadata": "{\"ID\":\"US05708033;;395533\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[CH2:4][C:5]1([OH:6])[CH2:7][CH2:8][c:9]2[c:10]([Cl:11])[cH:12][c:13]([F:14])[cH:15][c:16]21>CCO.[Na+].O>[O:1]=[C:2]([OH:3])[CH2:4][C:5]1([OH:6])[CH2:7][CH2:8][c:9]2[c:10]([Cl:11])[cH:12][c:13]([F:14])[cH:15][c:16]21\"}"
},
"children": [
{
"id": "cmisc0d9m02f1a8dd96sttxcp",
"routeId": "cmisc0d9m02eza8ddq189sntk",
"moleculeId": "b4k7eqydo62jmp62ajxu6zpr",
"parentId": "cmisc0d9m02f0a8dd2plmjq2a",
"reactionStepId": "xkm1lgna5mokm1daeagz5brf",
"isLeaf": false,
"molecule": {
"id": "b4k7eqydo62jmp62ajxu6zpr",
"inchikey": "OXNGIRUEMCWHJH-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC1(O)CCc2c(Cl)cc(F)cc21"
},
"reactionStep": {
"id": "xkm1lgna5mokm1daeagz5brf",
"reactionHash": "31dae394a473cf4287ae9f998f280fecbec2d453c06eccb3bc4b09f815db8e93",
"template": null,
"metadata": "{\"ID\":\"US05708033;;395532\",\"rsmi\":\"[C:7]1(=[O:8])[CH2:9][CH2:10][c:11]2[c:12]([Cl:13])[cH:14][c:15]([F:16])[cH:17][c:18]21.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH3:6]>C1CCOC1.CC(C)=O.CC(C)NC(C)C.CC(C)NC(C)C.CCCCCC.O.O=C=O.Cl.[Li+].[Li]CCCC.N>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:7]1([OH:8])[CH2:9][CH2:10][c:11]2[c:12]([Cl:13])[cH:14][c:15]([F:16])[cH:17][c:18]21\"}"
},
"children": [
{
"id": "cmisc0d9n02f2a8ddr5rjqtjg",
"routeId": "cmisc0d9m02eza8ddq189sntk",
"moleculeId": "x7oql1e1yu7emj8wavga59ni",
"parentId": "cmisc0d9m02f1a8dd96sttxcp",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "x7oql1e1yu7emj8wavga59ni",
"inchikey": "XEKOWRVHYACXOJ-UHFFFAOYSA-N",
"smiles": "CCOC(C)=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0d9n02f3a8ddszcd4e13",
"routeId": "cmisc0d9m02eza8ddq189sntk",
"moleculeId": "y7m8jbbfqrjy2261ku5w59ju",
"parentId": "cmisc0d9m02f1a8dd96sttxcp",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "y7m8jbbfqrjy2261ku5w59ju",
"inchikey": "PADRGRWYNJBMQI-UHFFFAOYSA-N",
"smiles": "O=C1CCc2c(Cl)cc(F)cc21"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}