Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCNCC1OCc2c(F)cc(Br)cc2O1
InChiKey
KQTUBSCUDYMUNH-UHFFFAOYSA-N
Route Content Hash
e41c6a49fe89c10da5f397aa8de0ca0da1b4aae6cbc9f3406131ceef9a96f933
Route Signature
9c3285b433cd454ceef5b5d65557a36e4e44c2d641a2f0248ee4b8ba65db7afb
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc000h01c619ddi8l4eoqk",
"signature": "9c3285b433cd454ceef5b5d65557a36e4e44c2d641a2f0248ee4b8ba65db7afb",
"contentHash": "e41c6a49fe89c10da5f397aa8de0ca0da1b4aae6cbc9f3406131ceef9a96f933",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0cwy00ufa8dd1wisibc3",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-05957",
"moleculeId": "y5hecrgxjh1asf79m2mwoqyk",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "y5hecrgxjh1asf79m2mwoqyk",
"inchikey": "KQTUBSCUDYMUNH-UHFFFAOYSA-N",
"smiles": "CCCNCC1OCc2c(F)cc(Br)cc2O1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc000h01c719ddv0a3w2vc",
"routeId": "cmisc000h01c619ddi8l4eoqk",
"moleculeId": "y5hecrgxjh1asf79m2mwoqyk",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08492372B2;0262;1344716\",\"rsmi\":\"Br[CH2:5][CH:6]1[O:7][CH2:8][c:9]2[c:10]([cH:11][c:12]([Br:13])[cH:14][c:15]2[F:16])[O:17]1.[CH3:1][CH2:2][CH2:3][NH2:4]>CCO>[CH3:1][CH2:2][CH2:3][NH:4][CH2:5][CH:6]1[O:7][CH2:8][c:9]2[c:10]([cH:11][c:12]([Br:13])[cH:14][c:15]2[F:16])[O:17]1\"}",
"molecule": {
"id": "y5hecrgxjh1asf79m2mwoqyk",
"inchikey": "KQTUBSCUDYMUNH-UHFFFAOYSA-N",
"smiles": "CCCNCC1OCc2c(F)cc(Br)cc2O1"
},
"children": [
{
"id": "cmisc000h01c819ddwi92aqj9",
"routeId": "cmisc000h01c619ddi8l4eoqk",
"moleculeId": "mqkofa3hai6dx9j9s1oc99xc",
"parentId": "cmisc000h01c719ddv0a3w2vc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mqkofa3hai6dx9j9s1oc99xc",
"inchikey": "WGYKZJWCGVVSQN-UHFFFAOYSA-N",
"smiles": "CCCN"
},
"children": []
},
{
"id": "cmisc000i01c919dd9ld8q6yi",
"routeId": "cmisc000h01c619ddi8l4eoqk",
"moleculeId": "s6id3jd8aqfutdoepbld3uov",
"parentId": "cmisc000h01c719ddv0a3w2vc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08492372B2;0321;1344768\",\"rsmi\":\"CO[CH:11](OC)[CH2:12][Br:13].[F:1][c:2]1[cH:3][c:4]([Br:5])[cH:6][c:7]([OH:14])[c:8]1[CH2:9][OH:10]>C1CCOC1.O=S(=O)(O)O>[F:1][c:2]1[cH:3][c:4]([Br:5])[cH:6][c:7]2[c:8]1[CH2:9][O:10][CH:11]([CH2:12][Br:13])[O:14]2\"}",
"molecule": {
"id": "s6id3jd8aqfutdoepbld3uov",
"inchikey": "LRLBOLBRQQFIGP-UHFFFAOYSA-N",
"smiles": "Fc1cc(Br)cc2c1COC(CBr)O2"
},
"children": [
{
"id": "cmisc000i01ca19ddahb4p8cx",
"routeId": "cmisc000h01c619ddi8l4eoqk",
"moleculeId": "a0ykqie9q990siyoopkhrruk",
"parentId": "cmisc000i01c919dd9ld8q6yi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a0ykqie9q990siyoopkhrruk",
"inchikey": "FUSFWUFSEJXMRQ-UHFFFAOYSA-N",
"smiles": "COC(CBr)OC"
},
"children": []
},
{
"id": "cmisc000i01cb19ddclptbwre",
"routeId": "cmisc000h01c619ddi8l4eoqk",
"moleculeId": "gqg32te6m80s7mnrhowii8t3",
"parentId": "cmisc000i01c919dd9ld8q6yi",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08492372B2;0320;1344767\",\"rsmi\":\"C[O:1][C:2](=O)[c:3]1[c:4]([OH:5])[cH:6][c:7]([Br:8])[cH:9][c:10]1[F:11]>C1CCOC1>[OH:1][CH2:2][c:3]1[c:4]([OH:5])[cH:6][c:7]([Br:8])[cH:9][c:10]1[F:11]\"}",
"molecule": {
"id": "gqg32te6m80s7mnrhowii8t3",
"inchikey": "JCWYYUNTHVZSPF-UHFFFAOYSA-N",
"smiles": "OCc1c(O)cc(Br)cc1F"
},
"children": [
{
"id": "cmisc000i01cc19dduzobm2ci",
"routeId": "cmisc000h01c619ddi8l4eoqk",
"moleculeId": "dtsfj4sha9avq0r0k5sc17e2",
"parentId": "cmisc000i01cb19ddclptbwre",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dtsfj4sha9avq0r0k5sc17e2",
"inchikey": "QXWLOFCMJIYTHD-UHFFFAOYSA-N",
"smiles": "COC(=O)c1c(O)cc(Br)cc1F"
},
"children": []
}
]
}
]
}
]
}
}