Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(O)C1CCN(c2ccnnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChiKey
GYYVYUUOYVYQDC-UHFFFAOYSA-N
Route Content Hash
970ba2e9f86f5104227f37176fb08b84f6cc6d3ed463fb635013a53a6a77cf2b
Route Signature
b80e4e750eca18ab03cbd2c3c7cd47d4e062775e42cb24fc756d9d900c79e72d
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": "cmisc0aee01vh7qddwnt0ds0g",
"signature": "b80e4e750eca18ab03cbd2c3c7cd47d4e062775e42cb24fc756d9d900c79e72d",
"contentHash": "970ba2e9f86f5104227f37176fb08b84f6cc6d3ed463fb635013a53a6a77cf2b",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0aee01vg7qddp9dwpvov",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-06502",
"moleculeId": "oxnn5ex5u9s1pqdff4gppozq",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "oxnn5ex5u9s1pqdff4gppozq",
"inchikey": "GYYVYUUOYVYQDC-UHFFFAOYSA-N",
"smiles": "CC(O)C1CCN(c2ccnnc2OC2CN(c3ccc4ccccc4n3)C2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aef01vi7qdd9i677icy",
"routeId": "cmisc0aee01vh7qddwnt0ds0g",
"moleculeId": "oxnn5ex5u9s1pqdff4gppozq",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09376450B2;0954;1777462\",\"rsmi\":\"[CH3:1][C:2](=[O:3])[CH:4]1[CH2:5][CH2:6][N:7]([c:8]2[c:9]([O:10][CH:11]3[CH2:12][N:13]([c:14]4[n:15][c:16]5[cH:17][cH:18][cH:19][cH:20][c:21]5[cH:22][cH:23]4)[CH2:24]3)[n:25][n:26][cH:27][cH:28]2)[CH2:29][CH2:30]1>CO.B.B.B.B.Cl.N.[Na+].[Na+].[Na+].[Na+]>[CH3:1][CH:2]([OH:3])[CH:4]1[CH2:5][CH2:6][N:7]([c:8]2[c:9]([O:10][CH:11]3[CH2:12][N:13]([c:14]4[n:15][c:16]5[cH:17][cH:18][cH:19][cH:20][c:21]5[cH:22][cH:23]4)[CH2:24]3)[n:25][n:26][cH:27][cH:28]2)[CH2:29][CH2:30]1\"}",
"molecule": {
"id": "oxnn5ex5u9s1pqdff4gppozq",
"inchikey": "GYYVYUUOYVYQDC-UHFFFAOYSA-N",
"smiles": "CC(O)C1CCN(c2ccnnc2OC2CN(c3ccc4ccccc4n3)C2)CC1"
},
"children": [
{
"id": "cmisc0aef01vj7qddardmmwm4",
"routeId": "cmisc0aee01vh7qddwnt0ds0g",
"moleculeId": "epra7d60n3wypgfq9b96972v",
"parentId": "cmisc0aef01vi7qdd9i677icy",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09376450B2;0953;1777461\",\"rsmi\":\"Cl[c:27]1[n:26][n:25][c:9]([O:10][CH:11]2[CH2:12][N:13]([c:14]3[n:15][c:16]4[cH:17][cH:18][cH:19][cH:20][c:21]4[cH:22][cH:23]3)[CH2:24]2)[c:8]([N:7]2[CH2:6][CH2:5][CH:4]([C:2]([CH3:1])=[O:3])[CH2:30][CH2:29]2)[cH:28]1>CO.[Pd]>[CH3:1][C:2](=[O:3])[CH:4]1[CH2:5][CH2:6][N:7]([c:8]2[c:9]([O:10][CH:11]3[CH2:12][N:13]([c:14]4[n:15][c:16]5[cH:17][cH:18][cH:19][cH:20][c:21]5[cH:22][cH:23]4)[CH2:24]3)[n:25][n:26][cH:27][cH:28]2)[CH2:29][CH2:30]1\"}",
"molecule": {
"id": "epra7d60n3wypgfq9b96972v",
"inchikey": "NPZAXNJVGCKHEW-UHFFFAOYSA-N",
"smiles": "CC(=O)C1CCN(c2ccnnc2OC2CN(c3ccc4ccccc4n3)C2)CC1"
},
"children": [
{
"id": "cmisc0aef01vk7qdd9qejhdrp",
"routeId": "cmisc0aee01vh7qddwnt0ds0g",
"moleculeId": "k5s5d4gqqx8wf92kkpeui15j",
"parentId": "cmisc0aef01vj7qddardmmwm4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09376450B2;0952;1777460\",\"rsmi\":\"Cl[c:9]1[c:8]([N:7]2[CH2:6][CH2:5][CH:4]([C:2]([CH3:1])=[O:3])[CH2:31][CH2:30]2)[cH:29][c:27]([Cl:28])[n:26][n:25]1.[OH:10][CH:11]1[CH2:12][N:13]([c:14]2[n:15][c:16]3[cH:17][cH:18][cH:19][cH:20][c:21]3[cH:22][cH:23]2)[CH2:24]1>CN(C)C=O.O.[HH].[Na+]>[CH3:1][C:2](=[O:3])[CH:4]1[CH2:5][CH2:6][N:7]([c:8]2[c:9]([O:10][CH:11]3[CH2:12][N:13]([c:14]4[n:15][c:16]5[cH:17][cH:18][cH:19][cH:20][c:21]5[cH:22][cH:23]4)[CH2:24]3)[n:25][n:26][c:27]([Cl:28])[cH:29]2)[CH2:30][CH2:31]1\"}",
"molecule": {
"id": "k5s5d4gqqx8wf92kkpeui15j",
"inchikey": "ILWFVGZGDPMOCL-UHFFFAOYSA-N",
"smiles": "CC(=O)C1CCN(c2cc(Cl)nnc2OC2CN(c3ccc4ccccc4n3)C2)CC1"
},
"children": [
{
"id": "cmisc0aef01vl7qdd46nthe1r",
"routeId": "cmisc0aee01vh7qddwnt0ds0g",
"moleculeId": "nk9g63fautw636zt3ocjvsqw",
"parentId": "cmisc0aef01vk7qdd9qejhdrp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09376450B2;0951;1777459\",\"rsmi\":\"Cl[c:8]1[c:9]([Cl:10])[n:11][n:12][c:13]([Cl:14])[cH:15]1.[CH3:1][C:2](=[O:3])[CH:4]1[CH2:5][CH2:6][NH:7][CH2:16][CH2:17]1>CCN(CC)CC.CN(C)C=O.O>[CH3:1][C:2](=[O:3])[CH:4]1[CH2:5][CH2:6][N:7]([c:8]2[c:9]([Cl:10])[n:11][n:12][c:13]([Cl:14])[cH:15]2)[CH2:16][CH2:17]1\"}",
"molecule": {
"id": "nk9g63fautw636zt3ocjvsqw",
"inchikey": "SBIXMOMOJPIFSF-UHFFFAOYSA-N",
"smiles": "CC(=O)C1CCN(c2cc(Cl)nnc2Cl)CC1"
},
"children": [
{
"id": "cmisc0aef01vn7qdd0vx073ln",
"routeId": "cmisc0aee01vh7qddwnt0ds0g",
"moleculeId": "yucacgjzp33zd8n6d1latzsz",
"parentId": "cmisc0aef01vl7qdd46nthe1r",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yucacgjzp33zd8n6d1latzsz",
"inchikey": "STNLQJRBZHAGSO-UHFFFAOYSA-N",
"smiles": "CC(=O)C1CCNCC1"
},
"children": []
},
{
"id": "cmisc0aef01vo7qddmkwdhna5",
"routeId": "cmisc0aee01vh7qddwnt0ds0g",
"moleculeId": "we9tv2fh49juak7se2qz9y78",
"parentId": "cmisc0aef01vl7qdd46nthe1r",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "we9tv2fh49juak7se2qz9y78",
"inchikey": "LJDQXQOPXOLCHL-UHFFFAOYSA-N",
"smiles": "Clc1cc(Cl)c(Cl)nn1"
},
"children": []
}
]
},
{
"id": "cmisc0aef01vm7qddq694ji9k",
"routeId": "cmisc0aee01vh7qddwnt0ds0g",
"moleculeId": "uporqry4yxa0m2e7h2k8lygk",
"parentId": "cmisc0aef01vk7qdd9qejhdrp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uporqry4yxa0m2e7h2k8lygk",
"inchikey": "ZAKQSTHETKWKTG-UHFFFAOYSA-N",
"smiles": "OC1CN(c2ccc3ccccc3n2)C1"
},
"children": []
}
]
}
]
}
]
}
}