Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C(N)c1ccccc1)N1CCCC1
InChiKey
GEPUTQMHNJGKLT-UHFFFAOYSA-N
Route Content Hash
74aee5bc00528715adeea2c9218edfb326a77ccabcf9897a42930a0ffaea090e
Route Signature
5a325b7f51f83e7a67bc849711091a79b25ee250f68ca76e67ea666aa97d305c
Synthesis route with 2 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzow005t19ddyjujtkd6",
"signature": "5a325b7f51f83e7a67bc849711091a79b25ee250f68ca76e67ea666aa97d305c",
"contentHash": "74aee5bc00528715adeea2c9218edfb326a77ccabcf9897a42930a0ffaea090e",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisc0cpk003ha8ddgobwloul",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-03007",
"moleculeId": "hhh3iobokvb291owea86rr7u",
"routeLength": 2,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "hhh3iobokvb291owea86rr7u",
"inchikey": "GEPUTQMHNJGKLT-UHFFFAOYSA-N",
"smiles": "CC(C)(C(N)c1ccccc1)N1CCCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzow005u19ddiex2sg9w",
"routeId": "cmisbzzow005t19ddyjujtkd6",
"moleculeId": "hhh3iobokvb291owea86rr7u",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090286828A1;0200;793938\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([C:4]#[N:5])[N:12]1[CH2:13][CH2:14][CH2:15][CH2:16]1.[Li][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1>C1CCOC1.CCCCOCCCC.O=C(O)O.B.[Na+].[Na+]>[CH3:1][C:2]([CH3:3])([CH:4]([NH2:5])[c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1)[N:12]1[CH2:13][CH2:14][CH2:15][CH2:16]1\"}",
"molecule": {
"id": "hhh3iobokvb291owea86rr7u",
"inchikey": "GEPUTQMHNJGKLT-UHFFFAOYSA-N",
"smiles": "CC(C)(C(N)c1ccccc1)N1CCCC1"
},
"children": [
{
"id": "cmisbzzox005v19ddpvwm3ic1",
"routeId": "cmisbzzow005t19ddyjujtkd6",
"moleculeId": "gziyqmkn7ygtf0ufanjx9gyk",
"parentId": "cmisbzzow005u19ddiex2sg9w",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090286828A1;0198;793937\",\"rsmi\":\"O=[C:2]([CH3:1])[CH3:3].[CH:4]#[N:5].[NH:6]1[CH2:7][CH2:8][CH2:9][CH2:10]1>O.[K+]>[CH3:1][C:2]([CH3:3])([C:4]#[N:5])[N:6]1[CH2:7][CH2:8][CH2:9][CH2:10]1\"}",
"molecule": {
"id": "gziyqmkn7ygtf0ufanjx9gyk",
"inchikey": "GUGMWCUXIGSRJX-UHFFFAOYSA-N",
"smiles": "CC(C)(C#N)N1CCCC1"
},
"children": [
{
"id": "cmisbzzox005x19dd76mwjjq7",
"routeId": "cmisbzzow005t19ddyjujtkd6",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisbzzox005v19ddpvwm3ic1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"children": []
},
{
"id": "cmisbzzox005y19ddg41owol1",
"routeId": "cmisbzzow005t19ddyjujtkd6",
"moleculeId": "ax82wb56sk449x2y8z5kwwgp",
"parentId": "cmisbzzox005v19ddpvwm3ic1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ax82wb56sk449x2y8z5kwwgp",
"inchikey": "RWRDLPDLKQPQOW-UHFFFAOYSA-N",
"smiles": "C1CCNC1"
},
"children": []
},
{
"id": "cmisbzzox005z19ddqzkg3er4",
"routeId": "cmisbzzow005t19ddyjujtkd6",
"moleculeId": "kcc1yvf3zhpu3pgbuvqyb1i0",
"parentId": "cmisbzzox005v19ddpvwm3ic1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kcc1yvf3zhpu3pgbuvqyb1i0",
"inchikey": "CSCPPACGZOOCGX-UHFFFAOYSA-N",
"smiles": "CC(C)=O"
},
"children": []
}
]
},
{
"id": "cmisbzzox005w19ddboqvjgei",
"routeId": "cmisbzzow005t19ddyjujtkd6",
"moleculeId": "c4p9pbixnolf9fgyrubwtpab",
"parentId": "cmisbzzow005u19ddiex2sg9w",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c4p9pbixnolf9fgyrubwtpab",
"inchikey": "NHKJPPKXDNZFBJ-UHFFFAOYSA-N",
"smiles": "[Li][c]1ccccc1"
},
"children": []
}
]
}
}