Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)CC(NC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)c1cc(F)cc(Br)c1
InChiKey
KHCCTWSTHGEYDG-CGHJUBPDSA-N
Route Content Hash
dd27a5219774da6961785a8f2e34f642f7efe8f4ac10a0cf3f94a0a3a0ef563b
Route Signature
e4341196f87f731cead0010e4c3b00f82be7bf927ffe8ff1cab09d2d46263410
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07p700lt5idd98c3ak6q",
"signature": "e4341196f87f731cead0010e4c3b00f82be7bf927ffe8ff1cab09d2d46263410",
"contentHash": "dd27a5219774da6961785a8f2e34f642f7efe8f4ac10a0cf3f94a0a3a0ef563b",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07p700ls5iddpg088wek",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-02277",
"moleculeId": "rlnqk5uumwtsk7bymm89zfc1",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "rlnqk5uumwtsk7bymm89zfc1",
"inchikey": "KHCCTWSTHGEYDG-CGHJUBPDSA-N",
"smiles": "COC(=O)CC(NC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)c1cc(F)cc(Br)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07p800lu5idd9qypr1xr",
"routeId": "cmisc07p700lt5idd98c3ak6q",
"moleculeId": "rlnqk5uumwtsk7bymm89zfc1",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140314669A1;0949;1600033\",\"rsmi\":\"O=C1CCC(=O)N1O[C:8](=[O:9])[C@@H:10]1[CH2:11][CH2:12][CH2:13][N:14]([C:15](=[O:16])[CH2:17][CH2:18][CH:19]2[CH2:20][CH2:21][N:22]([C:23](=[O:24])[O:25][C:26]([CH3:27])([CH3:28])[CH3:29])[CH2:30][CH2:31]2)[CH2:32]1.[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH:6]([NH2:7])[c:33]1[cH:34][c:35]([Br:36])[cH:37][c:38]([F:39])[cH:40]1>CCN(CC)CC.CN(C)C=O.ClCCl.Cl.N>[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH:6]([NH:7][C:8](=[O:9])[C@@H:10]1[CH2:11][CH2:12][CH2:13][N:14]([C:15](=[O:16])[CH2:17][CH2:18][CH:19]2[CH2:20][CH2:21][N:22]([C:23](=[O:24])[O:25][C:26]([CH3:27])([CH3:28])[CH3:29])[CH2:30][CH2:31]2)[CH2:32]1)[c:33]1[cH:34][c:35]([Br:36])[cH:37][c:38]([F:39])[cH:40]1\"}",
"molecule": {
"id": "rlnqk5uumwtsk7bymm89zfc1",
"inchikey": "KHCCTWSTHGEYDG-CGHJUBPDSA-N",
"smiles": "COC(=O)CC(NC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)c1cc(F)cc(Br)c1"
},
"children": [
{
"id": "cmisc07p800lv5iddzypltpot",
"routeId": "cmisc07p700lt5idd98c3ak6q",
"moleculeId": "jze5nick6dgfrljw5szbn4yv",
"parentId": "cmisc07p800lu5idd9qypr1xr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140314669A1;0732;1600003\",\"rsmi\":\"O[C:21]([C@@H:20]1[CH2:19][CH2:18][CH2:17][N:16]([C:14]([CH2:13][CH2:12][CH:11]2[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:33][CH2:32]2)=[O:15])[CH2:31]1)=[O:22].[OH:23][N:24]1[C:25](=[O:26])[CH2:27][CH2:28][C:29]1=[O:30]>C(=NC1CCCCC1)=NC1CCCCC1.COCCOC>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([CH2:12][CH2:13][C:14](=[O:15])[N:16]2[CH2:17][CH2:18][CH2:19][C@@H:20]([C:21](=[O:22])[O:23][N:24]3[C:25](=[O:26])[CH2:27][CH2:28][C:29]3=[O:30])[CH2:31]2)[CH2:32][CH2:33]1\"}",
"molecule": {
"id": "jze5nick6dgfrljw5szbn4yv",
"inchikey": "MUAFAKRFKIXLJW-QGZVFWFLSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(CCC(=O)N2CCC[C@@H](C(=O)ON3C(=O)CCC3=O)C2)CC1"
},
"children": [
{
"id": "cmisc07p800lx5iddwzqe74y7",
"routeId": "cmisc07p700lt5idd98c3ak6q",
"moleculeId": "dyhxy6zzy8n7lo2bnvk8g103",
"parentId": "cmisc07p800lv5iddzypltpot",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dyhxy6zzy8n7lo2bnvk8g103",
"inchikey": "VSFRIVKRORDWLD-OAHLLOKOSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(CCC(=O)N2CCC[C@@H](C(=O)O)C2)CC1"
},
"children": []
},
{
"id": "cmisc07p900ly5idd6fu9m1ju",
"routeId": "cmisc07p700lt5idd98c3ak6q",
"moleculeId": "d0zw05hiocyc7zc72gesf3l1",
"parentId": "cmisc07p800lv5iddzypltpot",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "d0zw05hiocyc7zc72gesf3l1",
"inchikey": "NQTADLQHYWFPDB-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1O"
},
"children": []
}
]
},
{
"id": "cmisc07p800lw5idd1oc1nia0",
"routeId": "cmisc07p700lt5idd98c3ak6q",
"moleculeId": "cmiuw1gjbs9go8cl2yd0bhqt",
"parentId": "cmisc07p800lu5idd9qypr1xr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140314669A1;0944;1600032\",\"rsmi\":\"O[C:3](=[O:4])[CH2:5][CH:6]([NH2:7])[c:8]1[cH:9][c:10]([Br:11])[cH:12][c:13]([F:14])[cH:15]1.[CH3:1][OH:2]>O=S(Cl)Cl>[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH:6]([NH2:7])[c:8]1[cH:9][c:10]([Br:11])[cH:12][c:13]([F:14])[cH:15]1\"}",
"molecule": {
"id": "cmiuw1gjbs9go8cl2yd0bhqt",
"inchikey": "NNRXYZJZNNWFST-UHFFFAOYSA-N",
"smiles": "COC(=O)CC(N)c1cc(F)cc(Br)c1"
},
"children": [
{
"id": "cmisc07p900lz5iddz43a2rcz",
"routeId": "cmisc07p700lt5idd98c3ak6q",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc07p800lw5idd1oc1nia0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisc07p900m05iddferwdczv",
"routeId": "cmisc07p700lt5idd98c3ak6q",
"moleculeId": "lrqtvdzg5sh54xtv9g3a0vzn",
"parentId": "cmisc07p800lw5idd1oc1nia0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140314669A1;0938;1600031\",\"rsmi\":\"O=C(O)[CH2:3][C:4](=[O:5])[OH:6].O=[CH:2][c:7]1[cH:8][c:9]([Br:10])[cH:11][c:12]([F:13])[cH:14]1.[NH3:1]>CC(=O)O.CCO>[NH2:1][CH:2]([CH2:3][C:4](=[O:5])[OH:6])[c:7]1[cH:8][c:9]([Br:10])[cH:11][c:12]([F:13])[cH:14]1\"}",
"molecule": {
"id": "lrqtvdzg5sh54xtv9g3a0vzn",
"inchikey": "NLQSIYYNYUJEFN-UHFFFAOYSA-N",
"smiles": "NC(CC(=O)O)c1cc(F)cc(Br)c1"
},
"children": [
{
"id": "cmisc07p900m15idduaudtwy3",
"routeId": "cmisc07p700lt5idd98c3ak6q",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc07p900m05iddferwdczv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
},
{
"id": "cmisc07p900m25iddk9gy5wdj",
"routeId": "cmisc07p700lt5idd98c3ak6q",
"moleculeId": "ehwsb574vgjjs1p1tjzbn4y7",
"parentId": "cmisc07p900m05iddferwdczv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ehwsb574vgjjs1p1tjzbn4y7",
"inchikey": "OFOBLEOULBTSOW-UHFFFAOYSA-N",
"smiles": "O=C(O)CC(=O)O"
},
"children": []
},
{
"id": "cmisc07pa00m35iddfityhuuc",
"routeId": "cmisc07p700lt5idd98c3ak6q",
"moleculeId": "xpiok5upsd2jr91e4p6ipeys",
"parentId": "cmisc07p900m05iddferwdczv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xpiok5upsd2jr91e4p6ipeys",
"inchikey": "MEFQRXHVMJPOKZ-UHFFFAOYSA-N",
"smiles": "O=Cc1cc(F)cc(Br)c1"
},
"children": []
}
]
}
]
}
]
}
}