Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(O)c1ccc(NCCCCCCCCCCCOc2ccccc2)cc1
InChiKey
PZTAMYVDDKMLHV-UHFFFAOYSA-N
Route Signature
fb16464018ac1374cefc69368037e76b31dc9f58d1acd68fbddd376d5bfd077a
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_699375066a15007cdf31e30b",
"signature": "fb16464018ac1374cefc69368037e76b31dc9f58d1acd68fbddd376d5bfd077a",
"contentHash": "3875e8ecd1765acb1392ea47c145e06d1ad4305c976e4dc3aba0119d71faccf0",
"length": 5,
"isConvergent": false
},
"target": {
"id": "sa_277a9a951d8a5e9e00d1a78c",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-01489",
"moleculeId": "sa_7d4442c336acad1cf5b94fb1",
"smiles": "O=C(O)c1ccc(NCCCCCCCCCCCOc2ccccc2)cc1",
"routeLength": 5,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_7d4442c336acad1cf5b94fb1",
"inchikey": "PZTAMYVDDKMLHV-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(NCCCCCCCCCCCOc2ccccc2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "14376",
"routeId": "sa_699375066a15007cdf31e30b",
"moleculeId": "sa_7d4442c336acad1cf5b94fb1",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_7d4442c336acad1cf5b94fb1",
"inchikey": "PZTAMYVDDKMLHV-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(NCCCCCCCCCCCOc2ccccc2)cc1"
},
"smiles": "O=C(O)c1ccc(NCCCCCCCCCCCOc2ccccc2)cc1",
"reactionStepId": "sa_85d9d2227df20751ea56cc26",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04182776;;62816\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[c:4]1[cH:5][cH:6][c:7]([NH:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][O:20][c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[cH:27][cH:28]1>CCO.Cl.O.O.[K+].O>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][cH:6][c:7]([NH:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][O:20][c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[cH:27][cH:28]1\"},\"mapped_reaction_smiles\":\"CC[O:3][C:2](=[O:1])[c:4]1[cH:5][cH:6][c:7]([NH:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][O:20][c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[cH:27][cH:28]1>CCO.Cl.O.O.[K+].O>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][cH:6][c:7]([NH:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][O:20][c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[cH:27][cH:28]1\"}",
"reactionStep": {
"id": "sa_85d9d2227df20751ea56cc26",
"reactionHash": "1632fa0f0a960f60d591cfc034e5e6bd21d2d209ab967754e784626692072f52"
},
"children": [
{
"id": "14377",
"routeId": "sa_699375066a15007cdf31e30b",
"moleculeId": "sa_5f68fc468b78dea2ad3b2388",
"parentId": "14376",
"isLeaf": false,
"molecule": {
"id": "sa_5f68fc468b78dea2ad3b2388",
"inchikey": "AGVFWQPBGRCYBY-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ccc(NCCCCCCCCCCCOc2ccccc2)cc1"
},
"smiles": "CCOC(=O)c1ccc(NCCCCCCCCCCCOc2ccccc2)cc1",
"reactionStepId": "sa_4f77bcc0db4ccb77dcddd9b3",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04182776;;62813\",\"rsmi\":\"CS(=O)(=O)O[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][O:22][c:23]1[cH:24][cH:25][cH:26][cH:27][cH:28]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][c:9]([NH2:10])[cH:29][cH:30]1>CCO.CN(C)P(=O)(N(C)C)N(C)C.O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][c:9]([NH:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][O:22][c:23]2[cH:24][cH:25][cH:26][cH:27][cH:28]2)[cH:29][cH:30]1\"},\"mapped_reaction_smiles\":\"CS(=O)(=O)O[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][O:22][c:23]1[cH:24][cH:25][cH:26][cH:27][cH:28]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][c:9]([NH2:10])[cH:29][cH:30]1>CCO.CN(C)P(=O)(N(C)C)N(C)C.O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][c:9]([NH:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][O:22][c:23]2[cH:24][cH:25][cH:26][cH:27][cH:28]2)[cH:29][cH:30]1\"}",
"reactionStep": {
"id": "sa_4f77bcc0db4ccb77dcddd9b3",
"reactionHash": "4dfbaee1ee03367175a770cfc888d48423add74b7a4bd0c5510bfb6fd4305665"
},
"children": [
{
"id": "14378",
"routeId": "sa_699375066a15007cdf31e30b",
"moleculeId": "sa_d1129f8ca9af9c3ca902bb44",
"parentId": "14377",
"isLeaf": true,
"molecule": {
"id": "sa_d1129f8ca9af9c3ca902bb44",
"inchikey": "BLFLLBZGZJTVJG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ccc(N)cc1"
},
"smiles": "CCOC(=O)c1ccc(N)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "14379",
"routeId": "sa_699375066a15007cdf31e30b",
"moleculeId": "sa_709e44e1b6e4a88052fa71af",
"parentId": "14377",
"isLeaf": false,
"molecule": {
"id": "sa_709e44e1b6e4a88052fa71af",
"inchikey": "XIWVTXCMAXCPCT-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)OCCCCCCCCCCCOc1ccccc1"
},
"smiles": "CS(=O)(=O)OCCCCCCCCCCCOc1ccccc1",
"reactionStepId": "sa_c48ef93b45b3499ba4279e3f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04182776;;62812\",\"rsmi\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[OH:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][O:17][c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1>CCN(CC)CC.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][O:17][c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1\"},\"mapped_reaction_smiles\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[OH:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][O:17][c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1>CCN(CC)CC.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][O:17][c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1\"}",
"reactionStep": {
"id": "sa_c48ef93b45b3499ba4279e3f",
"reactionHash": "14c66ab01311bc7e0e972320091d356bc245e1e4e800ab5ea060dca3a39d6fc2"
},
"children": [
{
"id": "14380",
"routeId": "sa_699375066a15007cdf31e30b",
"moleculeId": "sa_7c297b63eb80c96c9afcbae3",
"parentId": "14379",
"isLeaf": false,
"molecule": {
"id": "sa_7c297b63eb80c96c9afcbae3",
"inchikey": "PVPXWOAAXYWGNN-UHFFFAOYSA-N",
"smiles": "OCCCCCCCCCCCOc1ccccc1"
},
"smiles": "OCCCCCCCCCCCOc1ccccc1",
"reactionStepId": "sa_3e18e47347daa9733a3d61da",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04182776;;62811\",\"rsmi\":\"O=[C:2]([OH:1])[CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][O:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1>B#B.C1CCOC1>[OH:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][O:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1\"},\"mapped_reaction_smiles\":\"O=[C:2]([OH:1])[CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][O:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1>B#B.C1CCOC1>[OH:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][O:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1\"}",
"reactionStep": {
"id": "sa_3e18e47347daa9733a3d61da",
"reactionHash": "7fcbf2cd4070f3b231c719432c8452685d31b1b79423d3d73919e0bfa3333d04"
},
"children": [
{
"id": "14381",
"routeId": "sa_699375066a15007cdf31e30b",
"moleculeId": "sa_498d3f50d3c49979147453da",
"parentId": "14380",
"isLeaf": false,
"molecule": {
"id": "sa_498d3f50d3c49979147453da",
"inchikey": "FRSQLPPSRJNREN-UHFFFAOYSA-N",
"smiles": "O=C(O)CCCCCCCCCCOc1ccccc1"
},
"smiles": "O=C(O)CCCCCCCCCCOc1ccccc1",
"reactionStepId": "sa_645307b5450237c3ab091fd1",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US04182776;;62810\",\"rsmi\":\"Br[CH2:13][CH2:12][CH2:11][CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][C:2](=[O:1])[OH:3].[OH:14][c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1>CN(C)P(=O)(N(C)C)N(C)C.CO.Cl.O.[Na+]>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][O:14][c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1\"},\"mapped_reaction_smiles\":\"Br[CH2:13][CH2:12][CH2:11][CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][C:2](=[O:1])[OH:3].[OH:14][c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1>CN(C)P(=O)(N(C)C)N(C)C.CO.Cl.O.[Na+]>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][O:14][c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1\"}",
"reactionStep": {
"id": "sa_645307b5450237c3ab091fd1",
"reactionHash": "707c385bd389f0cb6f05cd9c1e2039d81a6900737292346af931c5555c7a95bb"
},
"children": [
{
"id": "14382",
"routeId": "sa_699375066a15007cdf31e30b",
"moleculeId": "sa_2a52b4c246b479e8e6f1627e",
"parentId": "14381",
"isLeaf": true,
"molecule": {
"id": "sa_2a52b4c246b479e8e6f1627e",
"inchikey": "ISWSIDIOOBJBQZ-UHFFFAOYSA-N",
"smiles": "Oc1ccccc1"
},
"smiles": "Oc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "14383",
"routeId": "sa_699375066a15007cdf31e30b",
"moleculeId": "sa_452f6f7f21b40b3e50e179f4",
"parentId": "14381",
"isLeaf": true,
"molecule": {
"id": "sa_452f6f7f21b40b3e50e179f4",
"inchikey": "IUDGNRWYNOEIKF-UHFFFAOYSA-N",
"smiles": "O=C(O)CCCCCCCCCCBr"
},
"smiles": "O=C(O)CCCCCCCCCCBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "14384",
"routeId": "sa_699375066a15007cdf31e30b",
"moleculeId": "sa_d2a31ea58046b00856f61ca5",
"parentId": "14379",
"isLeaf": true,
"molecule": {
"id": "sa_d2a31ea58046b00856f61ca5",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"smiles": "CS(=O)(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}