Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(CCl)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1CO
InChiKey
MFDIDPZQUFVVHW-UHFFFAOYSA-N
Route Content Hash
bdc6aed8d05ca493d27a7e1dbc4bd1c2c57e678d75330b527a918c5e1591c0ad
Route Signature
f2cba8d4e7ee7495e33fda29ff794c8cf1e4f0d227bec9afe8c82f0000c7a304
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": "cmisbzztx00nr19ddymsi2qc9",
"signature": "f2cba8d4e7ee7495e33fda29ff794c8cf1e4f0d227bec9afe8c82f0000c7a304",
"contentHash": "bdc6aed8d05ca493d27a7e1dbc4bd1c2c57e678d75330b527a918c5e1591c0ad",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0csy00ewa8dd5k770wz2",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-09877",
"moleculeId": "sd47b77keltgw3n4fm9oc7rf",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "sd47b77keltgw3n4fm9oc7rf",
"inchikey": "MFDIDPZQUFVVHW-UHFFFAOYSA-N",
"smiles": "O=C(CCl)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1CO"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzty00ns19ddwnkl9bda",
"routeId": "cmisbzztx00nr19ddymsi2qc9",
"moleculeId": "sd47b77keltgw3n4fm9oc7rf",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080176830A1;0450;593450\",\"rsmi\":\"Cl[C:2](=[O:1])[CH2:3][Cl:4].[NH2:5][c:6]1[c:7]([CH2:8][OH:9])[cH:10][c:11](-[c:12]2[cH:13][cH:14][c:15]([C:16]([F:17])([F:18])[F:19])[cH:20][cH:21]2)[cH:22][cH:23]1>CCN(CC)CC.CCOCC>[O:1]=[C:2]([CH2:3][Cl:4])[NH:5][c:6]1[c:7]([CH2:8][OH:9])[cH:10][c:11](-[c:12]2[cH:13][cH:14][c:15]([C:16]([F:17])([F:18])[F:19])[cH:20][cH:21]2)[cH:22][cH:23]1\"}",
"molecule": {
"id": "sd47b77keltgw3n4fm9oc7rf",
"inchikey": "MFDIDPZQUFVVHW-UHFFFAOYSA-N",
"smiles": "O=C(CCl)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1CO"
},
"children": [
{
"id": "cmisbzzty00nt19dd5z6v78yf",
"routeId": "cmisbzztx00nr19ddymsi2qc9",
"moleculeId": "aqobfmjmh1m3j4i2fv89759j",
"parentId": "cmisbzzty00ns19ddwnkl9bda",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080176830A1;0310;593343\",\"rsmi\":\"CO[C:4]([c:3]1[c:2]([NH2:1])[cH:19][cH:18][c:7](-[c:8]2[cH:9][cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[cH:16][cH:17]2)[cH:6]1)=[O:5]>C1CCOC1.CC(C)C[Al+]CC(C)C.CCOC(C)=O.CO.O.[HH]>[NH2:1][c:2]1[c:3]([CH2:4][OH:5])[cH:6][c:7](-[c:8]2[cH:9][cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[cH:16][cH:17]2)[cH:18][cH:19]1\"}",
"molecule": {
"id": "aqobfmjmh1m3j4i2fv89759j",
"inchikey": "QXFKYNBOTIMWNK-UHFFFAOYSA-N",
"smiles": "Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1CO"
},
"children": [
{
"id": "cmisbzzty00nv19ddruzulg5z",
"routeId": "cmisbzztx00nr19ddymsi2qc9",
"moleculeId": "lwtiwloknwyjkhzvaaj1buha",
"parentId": "cmisbzzty00nt19dd5z6v78yf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080176830A1;0309;593342\",\"rsmi\":\"Br[c:10]1[cH:9][cH:8][c:6]([NH2:7])[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:21]1.OB(O)[c:11]1[cH:12][cH:13][c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][cH:20]1>CN(C)C=O.O.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([NH2:7])[cH:8][cH:9][c:10](-[c:11]2[cH:12][cH:13][c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][cH:20]2)[cH:21]1\"}",
"molecule": {
"id": "lwtiwloknwyjkhzvaaj1buha",
"inchikey": "HQHRSIAICZENQI-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1N"
},
"children": [
{
"id": "cmisbzzty00nw19ddt3ux462d",
"routeId": "cmisbzztx00nr19ddymsi2qc9",
"moleculeId": "rq05rv2wsnpo5b7jn0prqjfy",
"parentId": "cmisbzzty00nv19ddruzulg5z",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rq05rv2wsnpo5b7jn0prqjfy",
"inchikey": "QVNYNHCNNGKULA-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(Br)ccc1N"
},
"children": []
},
{
"id": "cmisbzztz00nx19dde9s4hlj3",
"routeId": "cmisbzztx00nr19ddymsi2qc9",
"moleculeId": "vynqarlqb2b59at0nniydosd",
"parentId": "cmisbzzty00nv19ddruzulg5z",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vynqarlqb2b59at0nniydosd",
"inchikey": "ALMFIOZYDASRRC-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccc(C(F)(F)F)cc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzzty00nu19ddmb9o43nk",
"routeId": "cmisbzztx00nr19ddymsi2qc9",
"moleculeId": "rzmx4bifqkza4crkn9fknokl",
"parentId": "cmisbzzty00ns19ddwnkl9bda",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rzmx4bifqkza4crkn9fknokl",
"inchikey": "VGCXGMAHQTYDJK-UHFFFAOYSA-N",
"smiles": "O=C(Cl)CCl"
},
"children": []
}
]
}
}