Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)N1CCC(Oc2ccc3sc(C(=O)N4CCC(F)(F)CC4)cc3c2)CC1
InChiKey
BYLUPSVNAZVIMW-UHFFFAOYSA-N
Route Content Hash
9a88c14ebc6ef663a8d5efdcfb0af037616ba76d5388308156e964523e27926f
Route Signature
605b86fada85577f3321c52d3a1963a0793fdde09e6bb5f5ac8202f1f7f57493
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00bj02iv19dd32djq5gl",
"signature": "605b86fada85577f3321c52d3a1963a0793fdde09e6bb5f5ac8202f1f7f57493",
"contentHash": "9a88c14ebc6ef663a8d5efdcfb0af037616ba76d5388308156e964523e27926f",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d3601kaa8ddvspu5qdq",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-04184",
"moleculeId": "r6f321qnsihx5cfpvs6rofv4",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "r6f321qnsihx5cfpvs6rofv4",
"inchikey": "BYLUPSVNAZVIMW-UHFFFAOYSA-N",
"smiles": "CC(C)N1CCC(Oc2ccc3sc(C(=O)N4CCC(F)(F)CC4)cc3c2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc00bk02iw19ddpj9t3km7",
"routeId": "cmisc00bj02iv19dd32djq5gl",
"moleculeId": "r6f321qnsihx5cfpvs6rofv4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090029976A1;0291;659794\",\"rsmi\":\"O[C:17]([c:16]1[s:15][c:12]2[c:11]([cH:10][c:9]([O:8][CH:7]3[CH2:6][CH2:5][N:4]([CH:2]([CH3:1])[CH3:3])[CH2:29][CH2:28]3)[cH:14][cH:13]2)[cH:27]1)=[O:18].[NH:19]1[CH2:20][CH2:21][C:22]([F:23])([F:24])[CH2:25][CH2:26]1>C1CCOC1.CCN(C(C)C)C(C)C.CN(C)[P+](On1nnc2ccccc21)(N(C)C)N(C)C.Cl.F[PH](F)(F)(F)(F)F>[CH3:1][CH:2]([CH3:3])[N:4]1[CH2:5][CH2:6][CH:7]([O:8][c:9]2[cH:10][c:11]3[c:12]([cH:13][cH:14]2)[s:15][c:16]([C:17](=[O:18])[N:19]2[CH2:20][CH2:21][C:22]([F:23])([F:24])[CH2:25][CH2:26]2)[cH:27]3)[CH2:28][CH2:29]1\"}",
"molecule": {
"id": "r6f321qnsihx5cfpvs6rofv4",
"inchikey": "BYLUPSVNAZVIMW-UHFFFAOYSA-N",
"smiles": "CC(C)N1CCC(Oc2ccc3sc(C(=O)N4CCC(F)(F)CC4)cc3c2)CC1"
},
"children": [
{
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"routeId": "cmisc00bj02iv19dd32djq5gl",
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"parentId": "cmisc00bk02iw19ddpj9t3km7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090029976A1;0289;659793\",\"rsmi\":\"C[O:19][C:17]([c:16]1[s:15][c:12]2[c:11]([cH:10][c:9]([O:8][CH:7]3[CH2:6][CH2:5][N:4]([CH:2]([CH3:1])[CH3:3])[CH2:22][CH2:21]3)[cH:14][cH:13]2)[cH:20]1)=[O:18]>C1CCOC1.CCO.Cl.[Na+].O>[CH3:1][CH:2]([CH3:3])[N:4]1[CH2:5][CH2:6][CH:7]([O:8][c:9]2[cH:10][c:11]3[c:12]([cH:13][cH:14]2)[s:15][c:16]([C:17](=[O:18])[OH:19])[cH:20]3)[CH2:21][CH2:22]1\"}",
"molecule": {
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"inchikey": "UHPACWRPYJYPGQ-UHFFFAOYSA-N",
"smiles": "CC(C)N1CCC(Oc2ccc3sc(C(=O)O)cc3c2)CC1"
},
"children": [
{
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"routeId": "cmisc00bj02iv19dd32djq5gl",
"moleculeId": "udm7w9dj1bhrprro9gk41o7k",
"parentId": "cmisc00bk02ix19ddev00jcda",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090029976A1;0287;659792\",\"rsmi\":\"O[CH:13]1[CH2:14][CH2:15][N:16]([CH:17]([CH3:18])[CH3:19])[CH2:20][CH2:21]1.[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[c:8]([cH:9][cH:10][c:11]([OH:12])[cH:22]2)[s:23]1>C1CCOC1.CC(C)OC(=O)/N=N/C(=O)OC(C)C.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[c:8]([cH:9][cH:10][c:11]([O:12][CH:13]3[CH2:14][CH2:15][N:16]([CH:17]([CH3:18])[CH3:19])[CH2:20][CH2:21]3)[cH:22]2)[s:23]1\"}",
"molecule": {
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"inchikey": "OYVUFOYDTUQPTO-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc2cc(OC3CCN(C(C)C)CC3)ccc2s1"
},
"children": [
{
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"molecule": {
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"inchikey": "UZRXHHMTKCJKTQ-UHFFFAOYSA-N",
"smiles": "CC(C)N1CCC(O)CC1"
},
"children": []
},
{
"id": "cmisc00bk02j119ddgc0hl1s1",
"routeId": "cmisc00bj02iv19dd32djq5gl",
"moleculeId": "myby8e4m7rili4hfw72rk1vv",
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"isLeaf": false,
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"metadata": "{\"ID\":\"US20090029976A1;0286;659791\",\"rsmi\":\"C[O:12][c:11]1[cH:10][cH:9][c:8]2[c:7]([cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[s:14]2)[cH:13]1>BrB(Br)Br.ClCCl>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[c:8]([cH:9][cH:10][c:11]([OH:12])[cH:13]2)[s:14]1\"}",
"molecule": {
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"inchikey": "SVTGSWWZGBGGJZ-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc2cc(O)ccc2s1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20090029976A1;0284;659790\",\"rsmi\":\"O=[CH:6][c:7]1[c:8](F)[cH:9][cH:10][c:11]([O:12][CH3:13])[cH:14]1.[CH3:1][O:2][C:3](=[O:4])[CH2:5][SH:15]>CS(C)=O.[HH].[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[c:8]([cH:9][cH:10][c:11]([O:12][CH3:13])[cH:14]2)[s:15]1\"}",
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"smiles": "COC(=O)c1cc2cc(OC)ccc2s1"
},
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{
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"molecule": {
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"smiles": "COC(=O)CS"
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{
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"molecule": {
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"smiles": "COc1ccc(F)c(C=O)c1"
},
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}
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]
}
]
},
{
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"molecule": {
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"smiles": "FC1(F)CCNCC1"
},
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}
]
}
}