Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)Cc1cccc(-c2ccc(-c3onc(C)c3NC(=O)OC(C)c3ccccc3Cl)cc2)c1
InChiKey
JBDKWZIYWDHNER-UHFFFAOYSA-N
Route Content Hash
5b5b559b867e04ed09785dce005ecad48d1d63933037daaf090e7ca6f81f440c
Route Signature
e31a61aa6864870f53a4b96a46cb322da2ae8607eacf33de044a063d6ef9b42c
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ftl00qtboddhhp2jngh",
"signature": "f8183991ee0fd3538a07d4bdec1ccd74dd432e5c38c1510803bbac3aed93bdb0",
"contentHash": "a52ed0c5d1e12afbee2343307636d37ba498f5d4862099587f3316db4b0f2230",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0ftg00q3bodd6ngrezyu",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-05445",
"moleculeId": "yskpp550vzaurxtjxikdc7hs",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "yskpp550vzaurxtjxikdc7hs",
"inchikey": "JBDKWZIYWDHNER-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1cccc(-c2ccc(-c3onc(C)c3NC(=O)OC(C)c3ccccc3Cl)cc2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "cmisc0ftl00qubodduj9o5zab",
"routeId": "cmisc0ftl00qtboddhhp2jngh",
"moleculeId": "yskpp550vzaurxtjxikdc7hs",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100152257A1;0259;898480\",\"rsmi\":\"Br[c:11]1[cH:10][cH:9][cH:8][c:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:37]1.CC1(C)OB([c:12]2[cH:13][cH:14][c:15](-[c:16]3[c:17]([NH:18][C:19](=[O:20])[O:21][CH:22]([CH3:23])[c:24]4[c:25]([Cl:26])[cH:27][cH:28][cH:29][cH:30]4)[c:31]([CH3:32])[n:33][o:34]3)[cH:35][cH:36]2)OC1(C)C>Cl[Pd]Cl.[Fe+2]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][cH:10][c:11](-[c:12]2[cH:13][cH:14][c:15](-[c:16]3[c:17]([NH:18][C:19](=[O:20])[O:21][CH:22]([CH3:23])[c:24]4[c:25]([Cl:26])[cH:27][cH:28][cH:29][cH:30]4)[c:31]([CH3:32])[n:33][o:34]3)[cH:35][cH:36]2)[cH:37]1\"}",
"molecule": {
"id": "yskpp550vzaurxtjxikdc7hs",
"inchikey": "JBDKWZIYWDHNER-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1cccc(-c2ccc(-c3onc(C)c3NC(=O)OC(C)c3ccccc3Cl)cc2)c1"
},
"children": [
{
"id": "cmisc0ftm00qvboddpcjyl69o",
"routeId": "cmisc0ftl00qtboddhhp2jngh",
"moleculeId": "n6515drspb08xcfvak90brs1",
"parentId": "cmisc0ftl00qubodduj9o5zab",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "n6515drspb08xcfvak90brs1",
"inchikey": "CAERSDJFKGMKLY-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1cccc(Br)c1"
},
"children": []
},
{
"id": "cmisc0ftm00qwboddinhn8yuo",
"routeId": "cmisc0ftl00qtboddhhp2jngh",
"moleculeId": "un0uyw5ydzo5uhm89w0hf01h",
"parentId": "cmisc0ftl00qubodduj9o5zab",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100152257A1;0252;898473\",\"rsmi\":\"Br[c:9]1[cH:8][cH:7][c:6](-[c:5]2[o:4][n:3][c:2]([CH3:1])[c:21]2[NH:22][C:23](=[O:24])[O:25][CH:26]([CH3:27])[c:28]2[c:29]([Cl:30])[cH:31][cH:32][cH:33][cH:34]2)[cH:20][cH:19]1.CC1(C)OB([B:10]2[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]2)OC1(C)C>C1COCCO1.CC(=O)O.Cl[Pd]Cl.O.[Fe+2].[K+]>[CH3:1][c:2]1[n:3][o:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([B:10]3[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]3)[cH:19][cH:20]2)[c:21]1[NH:22][C:23](=[O:24])[O:25][CH:26]([CH3:27])[c:28]1[c:29]([Cl:30])[cH:31][cH:32][cH:33][cH:34]1\"}",
"molecule": {
"id": "un0uyw5ydzo5uhm89w0hf01h",
"inchikey": "FMUYWQAVFBVVLU-UHFFFAOYSA-N",
"smiles": "Cc1noc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1NC(=O)OC(C)c1ccccc1Cl"
},
"children": [
{
"id": "cmisc0ftm00qxboddmx7g7haz",
"routeId": "cmisc0ftl00qtboddhhp2jngh",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisc0ftm00qwboddinhn8yuo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i3n48q7plwaq0oz9th5dsywf",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
},
{
"id": "cmisc0ftm00qybodda55979wp",
"routeId": "cmisc0ftl00qtboddhhp2jngh",
"moleculeId": "r7r7k82mzmvj8bq6dlbowpbu",
"parentId": "cmisc0ftm00qwboddinhn8yuo",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100152257A1;0249;898470\",\"rsmi\":\"O[C:15]([c:13]1[c:2]([CH3:1])[n:3][o:4][c:5]1-[c:6]1[cH:7][cH:8][c:9]([Br:10])[cH:11][cH:12]1)=[O:16].[N-]=[N+]=[N:14]P(=O)(c1ccccc1)c1ccccc1.[OH:17][CH:18]([CH3:19])[c:20]1[c:21]([Cl:22])[cH:23][cH:24][cH:25][cH:26]1>CCN(CC)CC.CCOC(C)=O.Cc1ccccc1>[CH3:1][c:2]1[n:3][o:4][c:5](-[c:6]2[cH:7][cH:8][c:9]([Br:10])[cH:11][cH:12]2)[c:13]1[NH:14][C:15](=[O:16])[O:17][CH:18]([CH3:19])[c:20]1[c:21]([Cl:22])[cH:23][cH:24][cH:25][cH:26]1\"}",
"molecule": {
"id": "r7r7k82mzmvj8bq6dlbowpbu",
"inchikey": "ZUWQMMFXMFXJEY-UHFFFAOYSA-N",
"smiles": "Cc1noc(-c2ccc(Br)cc2)c1NC(=O)OC(C)c1ccccc1Cl"
},
"children": [
{
"id": "cmisc0ftm00qzboddann8mt1m",
"routeId": "cmisc0ftl00qtboddhhp2jngh",
"moleculeId": "dqde4wldoxbfb9b0h30qj8mv",
"parentId": "cmisc0ftm00qybodda55979wp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dqde4wldoxbfb9b0h30qj8mv",
"inchikey": "DDUBOVLGCYUYFX-UHFFFAOYSA-N",
"smiles": "CC(O)c1ccccc1Cl"
},
"children": []
},
{
"id": "cmisc0ftm00r0boddut77mky1",
"routeId": "cmisc0ftl00qtboddhhp2jngh",
"moleculeId": "xavz7fn8y2igsjzig6yb69nb",
"parentId": "cmisc0ftm00qybodda55979wp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xavz7fn8y2igsjzig6yb69nb",
"inchikey": "GFLKZFOUAHOGJF-UHFFFAOYSA-N",
"smiles": "Cc1noc(-c2ccc(Br)cc2)c1C(=O)O"
},
"children": []
},
{
"id": "cmisc0ftm00r1boddt80c01pv",
"routeId": "cmisc0ftl00qtboddhhp2jngh",
"moleculeId": "u4lidylo469izlivzsn079o7",
"parentId": "cmisc0ftm00qybodda55979wp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "u4lidylo469izlivzsn079o7",
"inchikey": "MKRTXPORKIRPDG-UHFFFAOYSA-N",
"smiles": "[N-]=[N+]=NP(=O)(c1ccccc1)c1ccccc1"
},
"children": []
}
]
}
]
}
]
}
}