Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(C2c3c(C)c(N)c(C)c(C)c3OC2(C)C)cc1
InChiKey
ZTLPMYFAELUOEE-UHFFFAOYSA-N
Route Signature
04e7f9d05bbb73be37ef0a263f61aed644e701aeb60331cb6c49f99b3af47adb
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_9f1c20bf24143cb916510ec7",
"signature": "04e7f9d05bbb73be37ef0a263f61aed644e701aeb60331cb6c49f99b3af47adb",
"contentHash": "00c6d122445238a68f47dffd2fa85263182d41f04cc964f784e95777f17efe1c",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_d71ec8a73fc58f31bc01aea5",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-09109",
"moleculeId": "sa_2623cb062088d120177644e6",
"smiles": "Cc1ccc(C2c3c(C)c(N)c(C)c(C)c3OC2(C)C)cc1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_2623cb062088d120177644e6",
"inchikey": "ZTLPMYFAELUOEE-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C2c3c(C)c(N)c(C)c(C)c3OC2(C)C)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16530",
"routeId": "sa_9f1c20bf24143cb916510ec7",
"moleculeId": "sa_2623cb062088d120177644e6",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_2623cb062088d120177644e6",
"inchikey": "ZTLPMYFAELUOEE-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C2c3c(C)c(N)c(C)c(C)c3OC2(C)C)cc1"
},
"smiles": "Cc1ccc(C2c3c(C)c(N)c(C)c(C)c3OC2(C)C)cc1",
"reactionStepId": "sa_2f183d6601d651b44421358b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060142598A1;0183;364182\",\"rsmi\":\"c1ccc(C[NH:18][c:17]2[c:15]([CH3:16])[c:13]([CH3:14])[c:8]3[c:7]([c:19]2[CH3:20])[CH:6]([c:5]2[cH:4][cH:3][c:2]([CH3:1])[cH:22][cH:21]2)[C:10]([CH3:11])([CH3:12])[O:9]3)cc1>C.CC(C)O.Cc1ccccc1.O.[Pd]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH:6]2[c:7]3[c:8]([c:13]([CH3:14])[c:15]([CH3:16])[c:17]([NH2:18])[c:19]3[CH3:20])[O:9][C:10]2([CH3:11])[CH3:12])[cH:21][cH:22]1\"},\"mapped_reaction_smiles\":\"c1ccc(C[NH:18][c:17]2[c:15]([CH3:16])[c:13]([CH3:14])[c:8]3[c:7]([c:19]2[CH3:20])[CH:6]([c:5]2[cH:4][cH:3][c:2]([CH3:1])[cH:22][cH:21]2)[C:10]([CH3:11])([CH3:12])[O:9]3)cc1>C.CC(C)O.Cc1ccccc1.O.[Pd]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH:6]2[c:7]3[c:8]([c:13]([CH3:14])[c:15]([CH3:16])[c:17]([NH2:18])[c:19]3[CH3:20])[O:9][C:10]2([CH3:11])[CH3:12])[cH:21][cH:22]1\"}",
"reactionStep": {
"id": "sa_2f183d6601d651b44421358b",
"reactionHash": "3ae140b32881f3b04fadff7edbf6f3cdd93dc9f5562b3c9bccb1612016b7e1a2"
},
"children": [
{
"id": "16531",
"routeId": "sa_9f1c20bf24143cb916510ec7",
"moleculeId": "sa_f13dd90d5b28e64dd2f1d22e",
"parentId": "16530",
"isLeaf": false,
"molecule": {
"id": "sa_f13dd90d5b28e64dd2f1d22e",
"inchikey": "SDGGQPONBAPLTQ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C2c3c(C)c(NCc4ccccc4)c(C)c(C)c3OC2(C)C)cc1"
},
"smiles": "Cc1ccc(C2c3c(C)c(NCc4ccccc4)c(C)c(C)c3OC2(C)C)cc1",
"reactionStepId": "sa_63e73860ca85d2c1956e034d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060142598A1;0181;364181\",\"rsmi\":\"Br[c:17]1[c:15]([CH3:16])[c:13]([CH3:14])[c:8]2[c:7]([c:26]1[CH3:27])[CH:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[cH:29][cH:28]1)[C:10]([CH3:11])([CH3:12])[O:9]2.[NH2:18][CH2:19][c:20]1[cH:21][cH:22][cH:23][cH:24][cH:25]1>CC(=O)O.CC(=O)O.CC(C)(C)O[Na].Cc1ccccc1.Cl.O.[Pd+2]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH:6]2[c:7]3[c:8]([c:13]([CH3:14])[c:15]([CH3:16])[c:17]([NH:18][CH2:19][c:20]4[cH:21][cH:22][cH:23][cH:24][cH:25]4)[c:26]3[CH3:27])[O:9][C:10]2([CH3:11])[CH3:12])[cH:28][cH:29]1\"},\"mapped_reaction_smiles\":\"Br[c:17]1[c:15]([CH3:16])[c:13]([CH3:14])[c:8]2[c:7]([c:26]1[CH3:27])[CH:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[cH:29][cH:28]1)[C:10]([CH3:11])([CH3:12])[O:9]2.[NH2:18][CH2:19][c:20]1[cH:21][cH:22][cH:23][cH:24][cH:25]1>CC(=O)O.CC(=O)O.CC(C)(C)O[Na].Cc1ccccc1.Cl.O.[Pd+2]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH:6]2[c:7]3[c:8]([c:13]([CH3:14])[c:15]([CH3:16])[c:17]([NH:18][CH2:19][c:20]4[cH:21][cH:22][cH:23][cH:24][cH:25]4)[c:26]3[CH3:27])[O:9][C:10]2([CH3:11])[CH3:12])[cH:28][cH:29]1\"}",
"reactionStep": {
"id": "sa_63e73860ca85d2c1956e034d",
"reactionHash": "21a794ebc48500e66cca3d5c4193641320598bf0b8c35ef7dccc8d6d27927bdf"
},
"children": [
{
"id": "16532",
"routeId": "sa_9f1c20bf24143cb916510ec7",
"moleculeId": "sa_6b16c9b5e9c18df10e07c892",
"parentId": "16531",
"isLeaf": true,
"molecule": {
"id": "sa_6b16c9b5e9c18df10e07c892",
"inchikey": "WGQKYBSKWIADBV-UHFFFAOYSA-N",
"smiles": "NCc1ccccc1"
},
"smiles": "NCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16533",
"routeId": "sa_9f1c20bf24143cb916510ec7",
"moleculeId": "sa_4130af96c9c32adef5de8e6f",
"parentId": "16531",
"isLeaf": false,
"molecule": {
"id": "sa_4130af96c9c32adef5de8e6f",
"inchikey": "XFZKRMJTOGQXOF-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C2c3c(C)c(Br)c(C)c(C)c3OC2(C)C)cc1"
},
"smiles": "Cc1ccc(C2c3c(C)c(Br)c(C)c(C)c3OC2(C)C)cc1",
"reactionStepId": "sa_d9db0db04ecce0a3f1cf31f7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060142598A1;0179;364180\",\"rsmi\":\"Br[Br:18].[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH:6]2[c:7]3[c:8]([c:13]([CH3:14])[c:15]([CH3:16])[cH:17][c:19]3[CH3:20])[O:9][C:10]2([CH3:11])[CH3:12])[cH:21][cH:22]1>CC#N.CC(=O)O.O.[Na+]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH:6]2[c:7]3[c:8]([c:13]([CH3:14])[c:15]([CH3:16])[c:17]([Br:18])[c:19]3[CH3:20])[O:9][C:10]2([CH3:11])[CH3:12])[cH:21][cH:22]1\"},\"mapped_reaction_smiles\":\"Br[Br:18].[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH:6]2[c:7]3[c:8]([c:13]([CH3:14])[c:15]([CH3:16])[cH:17][c:19]3[CH3:20])[O:9][C:10]2([CH3:11])[CH3:12])[cH:21][cH:22]1>CC#N.CC(=O)O.O.[Na+]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH:6]2[c:7]3[c:8]([c:13]([CH3:14])[c:15]([CH3:16])[c:17]([Br:18])[c:19]3[CH3:20])[O:9][C:10]2([CH3:11])[CH3:12])[cH:21][cH:22]1\"}",
"reactionStep": {
"id": "sa_d9db0db04ecce0a3f1cf31f7",
"reactionHash": "87ecf1ff2eefaa6bfbad16b5e5e17ca9cf2462dbc9a171ae1b0da0f2aa4174cb"
},
"children": [
{
"id": "16534",
"routeId": "sa_9f1c20bf24143cb916510ec7",
"moleculeId": "sa_24211e89e565c162ea935f73",
"parentId": "16533",
"isLeaf": true,
"molecule": {
"id": "sa_24211e89e565c162ea935f73",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"smiles": "BrBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16535",
"routeId": "sa_9f1c20bf24143cb916510ec7",
"moleculeId": "sa_78cf06ee7ee0d6bc4a39a4e1",
"parentId": "16533",
"isLeaf": true,
"molecule": {
"id": "sa_78cf06ee7ee0d6bc4a39a4e1",
"inchikey": "LWTJKYLZMBZIJB-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C2c3c(C)cc(C)c(C)c3OC2(C)C)cc1"
},
"smiles": "Cc1ccc(C2c3c(C)cc(C)c(C)c3OC2(C)C)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}