Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Oc1ccc(-n2ncc3c(O)cc(F)cc32)cc1F
InChiKey
KDVXZDNXMBDBCC-UHFFFAOYSA-N
Route Content Hash
17442e02351126a41797f840f3281e6c72537c6e0c4a2526e6cdd1f8edb26902
Route Signature
56bcf71ccf70732daeaf6b22bc5287eaa11d5636aa6909412c817f9153e3ae8f
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": "cmisbzzyb014819ddwl8bhjk7",
"signature": "56bcf71ccf70732daeaf6b22bc5287eaa11d5636aa6909412c817f9153e3ae8f",
"contentHash": "17442e02351126a41797f840f3281e6c72537c6e0c4a2526e6cdd1f8edb26902",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzzyb014719dd7hnr1h14",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-08841",
"moleculeId": "e6rrv3o0izgx1o48m7i3wxfk",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "e6rrv3o0izgx1o48m7i3wxfk",
"inchikey": "KDVXZDNXMBDBCC-UHFFFAOYSA-N",
"smiles": "Oc1ccc(-n2ncc3c(O)cc(F)cc32)cc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzyc014919ddcw39dae2",
"routeId": "cmisbzzyb014819ddwl8bhjk7",
"moleculeId": "e6rrv3o0izgx1o48m7i3wxfk",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100087502A1;0258;860142\",\"rsmi\":\"c1ccc(C[O:17][c:16]2[c:14]([F:15])[cH:13][c:12](-[n:11]3[c:7]4[cH:6][c:4]([F:5])[cH:3][c:2]([OH:1])[c:8]4[cH:9][n:10]3)[cH:19][cH:18]2)cc1>CCO.CCOC(C)=O.[Pd]>[OH:1][c:2]1[cH:3][c:4]([F:5])[cH:6][c:7]2[c:8]1[cH:9][n:10][n:11]2-[c:12]1[cH:13][c:14]([F:15])[c:16]([OH:17])[cH:18][cH:19]1\"}",
"molecule": {
"id": "e6rrv3o0izgx1o48m7i3wxfk",
"inchikey": "KDVXZDNXMBDBCC-UHFFFAOYSA-N",
"smiles": "Oc1ccc(-n2ncc3c(O)cc(F)cc32)cc1F"
},
"children": [
{
"id": "cmisbzzyc014a19ddar4xdmlb",
"routeId": "cmisbzzyb014819ddwl8bhjk7",
"moleculeId": "pgha262n19cov7qewicf2z0m",
"parentId": "cmisbzzyc014919ddcw39dae2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100087502A1;0145;860113\",\"rsmi\":\"Br[c:2]1[cH:3][c:4]([F:5])[cH:6][c:7]2[c:8]1[cH:9][n:10][n:11]2-[c:12]1[cH:13][c:14]([F:15])[c:16]([O:17][CH2:18][c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[cH:25][cH:26]1.[OH2:1]>C1COCCO1.CC(C)c1cc(C(C)C)c(-c2ccccc2P(C(C)(C)C)C(C)(C)C)c(C(C)C)c1.CCOC(C)=O.Cl.O.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.[K+].[Pd].[Pd]>[OH:1][c:2]1[cH:3][c:4]([F:5])[cH:6][c:7]2[c:8]1[cH:9][n:10][n:11]2-[c:12]1[cH:13][c:14]([F:15])[c:16]([O:17][CH2:18][c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[cH:25][cH:26]1\"}",
"molecule": {
"id": "pgha262n19cov7qewicf2z0m",
"inchikey": "TTXNFBVUTBOOHB-UHFFFAOYSA-N",
"smiles": "Oc1cc(F)cc2c1cnn2-c1ccc(OCc2ccccc2)c(F)c1"
},
"children": [
{
"id": "cmisbzzyc014b19ddpqkidi4w",
"routeId": "cmisbzzyb014819ddwl8bhjk7",
"moleculeId": "obs56jb3q9qmblgvf1t41y8s",
"parentId": "cmisbzzyc014a19ddar4xdmlb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100087502A1;0142;860112\",\"rsmi\":\"OB(O)[c:10]1[cH:11][c:12]([F:13])[c:14]([O:15][CH2:16][c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[cH:23][cH:24]1.[F:1][c:2]1[cH:3][c:4]([Br:5])[c:6]2[cH:7][n:8][nH:9][c:25]2[cH:26]1>CC(=O)O.CC(=O)O.ClCCl.[Cu+2].c1ccncc1>[F:1][c:2]1[cH:3][c:4]([Br:5])[c:6]2[cH:7][n:8][n:9](-[c:10]3[cH:11][c:12]([F:13])[c:14]([O:15][CH2:16][c:17]4[cH:18][cH:19][cH:20][cH:21][cH:22]4)[cH:23][cH:24]3)[c:25]2[cH:26]1\"}",
"molecule": {
"id": "obs56jb3q9qmblgvf1t41y8s",
"inchikey": "CQCAPMKTHBLMNR-UHFFFAOYSA-N",
"smiles": "Fc1cc(Br)c2cnn(-c3ccc(OCc4ccccc4)c(F)c3)c2c1"
},
"children": [
{
"id": "cmisbzzyc014d19ddh1f0gna8",
"routeId": "cmisbzzyb014819ddwl8bhjk7",
"moleculeId": "hfb5m68wqvb25k0yc171a1zu",
"parentId": "cmisbzzyc014b19ddpqkidi4w",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hfb5m68wqvb25k0yc171a1zu",
"inchikey": "VUKKRGQLFZMXNZ-UHFFFAOYSA-N",
"smiles": "Fc1cc(Br)c2cn[nH]c2c1"
},
"children": []
},
{
"id": "cmisbzzyd014e19ddydvnfaou",
"routeId": "cmisbzzyb014819ddwl8bhjk7",
"moleculeId": "q8ugdvxkhee809k9vgbh90l4",
"parentId": "cmisbzzyc014b19ddpqkidi4w",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8ugdvxkhee809k9vgbh90l4",
"inchikey": "DQPDLDQJMUGVGI-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccc(OCc2ccccc2)c(F)c1"
},
"children": []
}
]
},
{
"id": "cmisbzzyc014c19ddeh1uzn6p",
"routeId": "cmisbzzyb014819ddwl8bhjk7",
"moleculeId": "ubw4bpf4qmrt0k7iiw7sv8pu",
"parentId": "cmisbzzyc014a19ddar4xdmlb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ubw4bpf4qmrt0k7iiw7sv8pu",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
"smiles": "O"
},
"children": []
}
]
}
]
}
}