Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C#CCOc1cccc(F)c1CCC
InChiKey
UNWBWVFXBPQWER-UHFFFAOYSA-N
Route Signature
245a15534a262fddb520e904e6feee9f28a218a4b7ccb5c0d51a3279f7df7bfe
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc004701pm19ddskl8hq70",
"signature": "245a15534a262fddb520e904e6feee9f28a218a4b7ccb5c0d51a3279f7df7bfe",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0cyt011la8dd7txxfsd5",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-03964",
"moleculeId": "bqham41nnzobqg6a3mhut1vp",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "bqham41nnzobqg6a3mhut1vp",
"inchikey": "UNWBWVFXBPQWER-UHFFFAOYSA-N",
"smiles": "C#CCOc1cccc(F)c1CCC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc004701pn19ddvehozjgn",
"routeId": "cmisc004701pm19ddskl8hq70",
"moleculeId": "bqham41nnzobqg6a3mhut1vp",
"parentId": null,
"reactionStepId": "uotk18ds3vdn0885xee6xrmv",
"isLeaf": false,
"molecule": {
"id": "bqham41nnzobqg6a3mhut1vp",
"inchikey": "UNWBWVFXBPQWER-UHFFFAOYSA-N",
"smiles": "C#CCOc1cccc(F)c1CCC"
},
"reactionStep": {
"id": "uotk18ds3vdn0885xee6xrmv",
"reactionHash": "0131d06c6c933e827c9bc1e2248b90902bf5e517861624ec0d55865d6672e823",
"template": null,
"metadata": "{\"ID\":\"US05955495;;447595\",\"rsmi\":\"Br[CH2:3][C:2]#[CH:1].[OH:4][c:5]1[cH:6][cH:7][cH:8][c:9]([F:10])[c:11]1[CH2:12][CH2:13][CH3:14]>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH:1]#[C:2][CH2:3][O:4][c:5]1[cH:6][cH:7][cH:8][c:9]([F:10])[c:11]1[CH2:12][CH2:13][CH3:14]\"}"
},
"children": [
{
"id": "cmisc004701po19dd5rom870e",
"routeId": "cmisc004701pm19ddskl8hq70",
"moleculeId": "p3aoc8wvp35johma5lnfkprt",
"parentId": "cmisc004701pn19ddvehozjgn",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "p3aoc8wvp35johma5lnfkprt",
"inchikey": "YORCIIVHUBAYBQ-UHFFFAOYSA-N",
"smiles": "C#CCBr"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc004701pp19dd91zfwb0a",
"routeId": "cmisc004701pm19ddskl8hq70",
"moleculeId": "zx1tr7j6eh2m3sqlh4rkj220",
"parentId": "cmisc004701pn19ddvehozjgn",
"reactionStepId": "jjekxkp104nz35moknr0lmqv",
"isLeaf": false,
"molecule": {
"id": "zx1tr7j6eh2m3sqlh4rkj220",
"inchikey": "LHPYMSGNLSRKME-UHFFFAOYSA-N",
"smiles": "CCCc1c(O)cccc1F"
},
"reactionStep": {
"id": "jjekxkp104nz35moknr0lmqv",
"reactionHash": "158906de3333c67b76e870c2f677c46303a37623a87cd3ad0a3a8f0a383bce05",
"template": null,
"metadata": "{\"ID\":\"US05955495;;447594\",\"rsmi\":\"C[O:6][c:5]1[c:4]([CH2:3][CH2:2][CH3:1])[c:10]([F:11])[cH:9][cH:8][cH:7]1>BrB(Br)Br.ClCCl>[CH3:1][CH2:2][CH2:3][c:4]1[c:5]([OH:6])[cH:7][cH:8][cH:9][c:10]1[F:11]\"}"
},
"children": [
{
"id": "cmisc004801pq19dd4et90sy3",
"routeId": "cmisc004701pm19ddskl8hq70",
"moleculeId": "ty0u9ehclc0cfgg7znj0d47v",
"parentId": "cmisc004701pp19dd91zfwb0a",
"reactionStepId": "thl0cbmpitts5jg5aubgfe0f",
"isLeaf": false,
"molecule": {
"id": "ty0u9ehclc0cfgg7znj0d47v",
"inchikey": "QUPYRVLRFSAGTK-UHFFFAOYSA-N",
"smiles": "CCCc1c(F)cccc1OC"
},
"reactionStep": {
"id": "thl0cbmpitts5jg5aubgfe0f",
"reactionHash": "04f949016d653ae0ea1b571c447d8fc7c79be0a51a14b27e960b6986679a903b",
"template": null,
"metadata": "{\"ID\":\"US05955495;;447593\",\"rsmi\":\"O[CH:3]([CH2:2][CH3:1])[c:4]1[c:5]([F:6])[cH:7][cH:8][cH:9][c:10]1[O:11][CH3:12]>CCO.[Pd]>[CH3:1][CH2:2][CH2:3][c:4]1[c:5]([F:6])[cH:7][cH:8][cH:9][c:10]1[O:11][CH3:12]\"}"
},
"children": [
{
"id": "cmisc004801pr19dd3fu4fcyi",
"routeId": "cmisc004701pm19ddskl8hq70",
"moleculeId": "qo0u6tl9erqnwl2wedbuitns",
"parentId": "cmisc004801pq19dd4et90sy3",
"reactionStepId": "t11bjfrg0xvyib8hks17zei0",
"isLeaf": false,
"molecule": {
"id": "qo0u6tl9erqnwl2wedbuitns",
"inchikey": "RIOJENXKZOSZGM-UHFFFAOYSA-N",
"smiles": "CCC(O)c1c(F)cccc1OC"
},
"reactionStep": {
"id": "t11bjfrg0xvyib8hks17zei0",
"reactionHash": "02f1b36175d1f2b3ee70221d0e5b810179090f05a8e346028cc22bf0b2eb5f3b",
"template": null,
"metadata": "{\"ID\":\"US05955495;;447592\",\"rsmi\":\"[CH3:1][CH2:2][CH:3]=[O:4].[cH:5]1[c:6]([F:7])[cH:8][cH:9][cH:10][c:11]1[O:12][CH3:13]>C1CCOC1.CCCCCC.Cl.[Li]CCCC>[CH3:1][CH2:2][CH:3]([OH:4])[c:5]1[c:6]([F:7])[cH:8][cH:9][cH:10][c:11]1[O:12][CH3:13]\"}"
},
"children": [
{
"id": "cmisc004801ps19ddj5ok7q6r",
"routeId": "cmisc004701pm19ddskl8hq70",
"moleculeId": "b8a1eanfe4z6w83ro84gc5rl",
"parentId": "cmisc004801pr19dd3fu4fcyi",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "b8a1eanfe4z6w83ro84gc5rl",
"inchikey": "NBBJYMSMWIIQGU-UHFFFAOYSA-N",
"smiles": "CCC=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc004801pt19ddpg7ev3pn",
"routeId": "cmisc004701pm19ddskl8hq70",
"moleculeId": "syaokth7ohtliglr91svnu6g",
"parentId": "cmisc004801pr19dd3fu4fcyi",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "syaokth7ohtliglr91svnu6g",
"inchikey": "MFJNOXOAIFNSBX-UHFFFAOYSA-N",
"smiles": "COc1cccc(F)c1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}