Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1CC(c2ccccc2)(c2cc(OCc3ccc4cc(F)ccc4n3)ccc2C(=O)CN=[N+]=[N-])C1
InChiKey
QLPSUSHPBWSOKI-UHFFFAOYSA-N
Route Content Hash
0d1228dd9b63ddaca8fa5a707f79d309979bab6dd61547dcc26c27bf319d75dd
Route Signature
69d182934bf853dbd6619ba59ba491b50fe00806ea3e6b6a666cff7be6d4a818
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0acv01pm7qddi4mn6th1",
"signature": "69d182934bf853dbd6619ba59ba491b50fe00806ea3e6b6a666cff7be6d4a818",
"contentHash": "0d1228dd9b63ddaca8fa5a707f79d309979bab6dd61547dcc26c27bf319d75dd",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0acv01pl7qddavm771nz",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-06396",
"moleculeId": "g1s2jl8swtgvony7fvkuew5u",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "g1s2jl8swtgvony7fvkuew5u",
"inchikey": "QLPSUSHPBWSOKI-UHFFFAOYSA-N",
"smiles": "CC1CC(c2ccccc2)(c2cc(OCc3ccc4cc(F)ccc4n3)ccc2C(=O)CN=[N+]=[N-])C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0acw01pn7qddrvdnfd1x",
"routeId": "cmisc0acv01pm7qddi4mn6th1",
"moleculeId": "g1s2jl8swtgvony7fvkuew5u",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090197883A1;0265;745809\",\"rsmi\":\"Br[CH2:15][C:13]([c:12]1[c:11]([C:4]2([c:5]3[cH:6][cH:7][cH:8][cH:9][cH:10]3)[CH2:3][CH:2]([CH3:1])[CH2:36]2)[cH:35][c:21]([O:22][CH2:23][c:24]2[n:25][c:26]3[cH:27][cH:28][c:29]([F:30])[cH:31][c:32]3[cH:33][cH:34]2)[cH:20][cH:19]1)=[O:14].[N-:16]=[N+:17]=[N-:18]>CN(C)C=O.O.[Na+]>[CH3:1][CH:2]1[CH2:3][C:4]([c:5]2[cH:6][cH:7][cH:8][cH:9][cH:10]2)([c:11]2[c:12]([C:13](=[O:14])[CH2:15][N:16]=[N+:17]=[N-:18])[cH:19][cH:20][c:21]([O:22][CH2:23][c:24]3[n:25][c:26]4[cH:27][cH:28][c:29]([F:30])[cH:31][c:32]4[cH:33][cH:34]3)[cH:35]2)[CH2:36]1\"}",
"molecule": {
"id": "g1s2jl8swtgvony7fvkuew5u",
"inchikey": "QLPSUSHPBWSOKI-UHFFFAOYSA-N",
"smiles": "CC1CC(c2ccccc2)(c2cc(OCc3ccc4cc(F)ccc4n3)ccc2C(=O)CN=[N+]=[N-])C1"
},
"children": [
{
"id": "cmisc0acw01po7qddfzxepi2l",
"routeId": "cmisc0acv01pm7qddi4mn6th1",
"moleculeId": "egfu46gyogfn4upgg1snmxbx",
"parentId": "cmisc0acw01pn7qddrvdnfd1x",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090197883A1;0258;745807\",\"rsmi\":\"[CH3:1][CH:2]1[CH2:3][C:4]([c:5]2[cH:6][cH:7][cH:8][cH:9][cH:10]2)([c:11]2[c:12]([C:13](=[O:14])[CH3:15])[cH:17][cH:18][c:19]([O:20][CH2:21][c:22]3[n:23][c:24]4[cH:25][cH:26][c:27]([F:28])[cH:29][c:30]4[cH:31][cH:32]3)[cH:33]2)[CH2:34]1>C1CCOC1.O=C(O)O.O=C1CCCN1.[Na+]>[CH3:1][CH:2]1[CH2:3][C:4]([c:5]2[cH:6][cH:7][cH:8][cH:9][cH:10]2)([c:11]2[c:12]([C:13](=[O:14])[CH2:15][Br:16])[cH:17][cH:18][c:19]([O:20][CH2:21][c:22]3[n:23][c:24]4[cH:25][cH:26][c:27]([F:28])[cH:29][c:30]4[cH:31][cH:32]3)[cH:33]2)[CH2:34]1\"}",
"molecule": {
"id": "egfu46gyogfn4upgg1snmxbx",
"inchikey": "JHTJMEQDGMBKLF-UHFFFAOYSA-N",
"smiles": "CC1CC(c2ccccc2)(c2cc(OCc3ccc4cc(F)ccc4n3)ccc2C(=O)CBr)C1"
},
"children": [
{
"id": "cmisc0acw01pq7qddc5oah4o0",
"routeId": "cmisc0acv01pm7qddi4mn6th1",
"moleculeId": "doxcyicwybotxt2ogf5h8els",
"parentId": "cmisc0acw01po7qddfzxepi2l",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090197883A1;0246;745806\",\"rsmi\":\"[CH3:1][CH:2]([OH:3])[c:4]1[c:5]([C:6]2([c:7]3[cH:8][cH:9][cH:10][cH:11][cH:12]3)[CH2:13][CH:14]([CH3:15])[CH2:16]2)[cH:17][c:18]([O:19][CH2:20][c:21]2[n:22][c:23]3[cH:24][cH:25][c:26]([F:27])[cH:28][c:29]3[cH:30][cH:31]2)[cH:32][cH:33]1>Cc1ccccc1.[Mn+4].[O-2].[O-2]>[CH3:1][C:2](=[O:3])[c:4]1[c:5]([C:6]2([c:7]3[cH:8][cH:9][cH:10][cH:11][cH:12]3)[CH2:13][CH:14]([CH3:15])[CH2:16]2)[cH:17][c:18]([O:19][CH2:20][c:21]2[n:22][c:23]3[cH:24][cH:25][c:26]([F:27])[cH:28][c:29]3[cH:30][cH:31]2)[cH:32][cH:33]1\"}",
"molecule": {
"id": "doxcyicwybotxt2ogf5h8els",
"inchikey": "VSEUCFUTPDEGQE-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc(OCc2ccc3cc(F)ccc3n2)cc1C1(c2ccccc2)CC(C)C1"
},
"children": [
{
"id": "cmisc0acw01pr7qddc7uctpyw",
"routeId": "cmisc0acv01pm7qddi4mn6th1",
"moleculeId": "pe5mhbws5dcm136djxrlv6k5",
"parentId": "cmisc0acw01pq7qddc5oah4o0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090197883A1;0245;745805\",\"rsmi\":\"Br[Mg][CH3:14].[CH3:1][CH:2]1[CH2:3][C:4]([c:5]2[cH:6][cH:7][cH:8][cH:9][cH:10]2)([c:11]2[c:12]([CH:13]=[O:15])[cH:16][cH:17][c:18]([O:19][CH2:20][c:21]3[n:22][c:23]4[cH:24][cH:25][c:26]([F:27])[cH:28][c:29]4[cH:30][cH:31]3)[cH:32]2)[CH2:33]1>C1CCOC1>[CH3:1][CH:2]1[CH2:3][C:4]([c:5]2[cH:6][cH:7][cH:8][cH:9][cH:10]2)([c:11]2[c:12]([CH:13]([CH3:14])[OH:15])[cH:16][cH:17][c:18]([O:19][CH2:20][c:21]3[n:22][c:23]4[cH:24][cH:25][c:26]([F:27])[cH:28][c:29]4[cH:30][cH:31]3)[cH:32]2)[CH2:33]1\"}",
"molecule": {
"id": "pe5mhbws5dcm136djxrlv6k5",
"inchikey": "DRCHPSYBNOQOJC-UHFFFAOYSA-N",
"smiles": "CC1CC(c2ccccc2)(c2cc(OCc3ccc4cc(F)ccc4n3)ccc2C(C)O)C1"
},
"children": [
{
"id": "cmisc0acw01ps7qddwaohkzdk",
"routeId": "cmisc0acv01pm7qddi4mn6th1",
"moleculeId": "laalkte1x36i69k40jm49w7s",
"parentId": "cmisc0acw01pr7qddc7uctpyw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "laalkte1x36i69k40jm49w7s",
"inchikey": "KPVXGFNUFOIMQN-UHFFFAOYSA-N",
"smiles": "CC1CC(c2ccccc2)(c2cc(OCc3ccc4cc(F)ccc4n3)ccc2C=O)C1"
},
"children": []
},
{
"id": "cmisc0acw01pt7qddh739h22m",
"routeId": "cmisc0acv01pm7qddi4mn6th1",
"moleculeId": "ep4xwpmjbo3ixvsazte14b2p",
"parentId": "cmisc0acw01pr7qddc7uctpyw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ep4xwpmjbo3ixvsazte14b2p",
"inchikey": "AVFUHBJCUUTGCD-UHFFFAOYSA-M",
"smiles": "[CH3][Mg][Br]"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc0acw01pp7qdd7pnyq5hq",
"routeId": "cmisc0acv01pm7qddi4mn6th1",
"moleculeId": "jzkrejctql8ug4a37xh36bie",
"parentId": "cmisc0acw01pn7qddrvdnfd1x",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jzkrejctql8ug4a37xh36bie",
"inchikey": "IVRMZWNICZWHMI-UHFFFAOYSA-N",
"smiles": "[N]N=[N-]"
},
"children": []
}
]
}
}