Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C1c2cc(O)ccc2CCN1C1CCCC1
InChiKey
DKZGVXDXABYQLE-UHFFFAOYSA-N
Route Signature
f1b414193d1a8bc38e6e251a023b7c973623c44f3568c373171f2af622f86b1c
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_761596bd9f175a11fd97bef0",
"signature": "f1b414193d1a8bc38e6e251a023b7c973623c44f3568c373171f2af622f86b1c",
"contentHash": "cd65654bfb38cb34fdf533d4f043b8670ad2d84cd639ced1c608e57f92ab0a90",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_bdf5a6193cf954930427df28",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-02593",
"moleculeId": "sa_010a7f3c086e058e96582dfb",
"smiles": "O=C1c2cc(O)ccc2CCN1C1CCCC1",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_010a7f3c086e058e96582dfb",
"inchikey": "DKZGVXDXABYQLE-UHFFFAOYSA-N",
"smiles": "O=C1c2cc(O)ccc2CCN1C1CCCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "6452",
"routeId": "sa_761596bd9f175a11fd97bef0",
"moleculeId": "sa_010a7f3c086e058e96582dfb",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_010a7f3c086e058e96582dfb",
"inchikey": "DKZGVXDXABYQLE-UHFFFAOYSA-N",
"smiles": "O=C1c2cc(O)ccc2CCN1C1CCCC1"
},
"smiles": "O=C1c2cc(O)ccc2CCN1C1CCCC1",
"reactionStepId": "sa_0a58d5379e436e6ab0719806",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120071503A1;0383;1193849\",\"rsmi\":\"C[O:6][c:5]1[cH:4][c:3]2[c:9]([cH:8][cH:7]1)[CH2:10][CH2:11][N:12]([CH:13]1[CH2:14][CH2:15][CH2:16][CH2:17]1)[C:2]2=[O:1]>BrB(Br)Br.c1ccccc1>[O:1]=[C:2]1[c:3]2[cH:4][c:5]([OH:6])[cH:7][cH:8][c:9]2[CH2:10][CH2:11][N:12]1[CH:13]1[CH2:14][CH2:15][CH2:16][CH2:17]1\"},\"mapped_reaction_smiles\":\"C[O:6][c:5]1[cH:4][c:3]2[c:9]([cH:8][cH:7]1)[CH2:10][CH2:11][N:12]([CH:13]1[CH2:14][CH2:15][CH2:16][CH2:17]1)[C:2]2=[O:1]>BrB(Br)Br.c1ccccc1>[O:1]=[C:2]1[c:3]2[cH:4][c:5]([OH:6])[cH:7][cH:8][c:9]2[CH2:10][CH2:11][N:12]1[CH:13]1[CH2:14][CH2:15][CH2:16][CH2:17]1\"}",
"reactionStep": {
"id": "sa_0a58d5379e436e6ab0719806",
"reactionHash": "ce41d7553f2c22899091560c0483a44f8623f70a3f4c201556d00316b1a725c0"
},
"children": [
{
"id": "6453",
"routeId": "sa_761596bd9f175a11fd97bef0",
"moleculeId": "sa_bc0d1ffcc38fa821d6c4f6dd",
"parentId": "6452",
"isLeaf": false,
"molecule": {
"id": "sa_bc0d1ffcc38fa821d6c4f6dd",
"inchikey": "BWQDOHANDSDNLK-UHFFFAOYSA-N",
"smiles": "COc1ccc2c(c1)C(=O)N(C1CCCC1)CC2"
},
"smiles": "COc1ccc2c(c1)C(=O)N(C1CCCC1)CC2",
"reactionStepId": "sa_b32cb7c7cf9450fe9adb08f4",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120071503A1;0382;1193848\",\"rsmi\":\"CO[C:15]([N:9]([CH2:8][CH2:7][c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:18][cH:17]1)[CH:10]1[CH2:11][CH2:12][CH2:13][CH2:14]1)=[O:16]>O=P(Cl)(Cl)Cl.O=P12OP3(=O)OP(=O)(O1)OP(=O)(O2)O3>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[c:17]([cH:18]1)[C:15](=[O:16])[N:9]([CH:10]1[CH2:11][CH2:12][CH2:13][CH2:14]1)[CH2:8][CH2:7]2\"},\"mapped_reaction_smiles\":\"CO[C:15]([N:9]([CH2:8][CH2:7][c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:18][cH:17]1)[CH:10]1[CH2:11][CH2:12][CH2:13][CH2:14]1)=[O:16]>O=P(Cl)(Cl)Cl.O=P12OP3(=O)OP(=O)(O1)OP(=O)(O2)O3>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[c:17]([cH:18]1)[C:15](=[O:16])[N:9]([CH:10]1[CH2:11][CH2:12][CH2:13][CH2:14]1)[CH2:8][CH2:7]2\"}",
"reactionStep": {
"id": "sa_b32cb7c7cf9450fe9adb08f4",
"reactionHash": "15eff1ec53688f2b26ce6350e41141b7923f31ef7ceef057a41b175d394a94a5"
},
"children": [
{
"id": "6454",
"routeId": "sa_761596bd9f175a11fd97bef0",
"moleculeId": "sa_c69b47323a1b2263e28eceb2",
"parentId": "6453",
"isLeaf": false,
"molecule": {
"id": "sa_c69b47323a1b2263e28eceb2",
"inchikey": "XAXIRVXIEZBKQK-UHFFFAOYSA-N",
"smiles": "COC(=O)N(CCc1ccc(OC)cc1)C1CCCC1"
},
"smiles": "COC(=O)N(CCc1ccc(OC)cc1)C1CCCC1",
"reactionStepId": "sa_6df2796158640c18ae295592",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120071503A1;0381;1193847\",\"rsmi\":\"Cl[C:3]([O:2][CH3:1])=[O:4].[NH:5]([CH2:6][CH2:7][c:8]1[cH:9][cH:10][c:11]([O:12][CH3:13])[cH:14][cH:15]1)[CH:16]1[CH2:17][CH2:18][CH2:19][CH2:20]1>CCN(CC)CC.CCOCC>[CH3:1][O:2][C:3](=[O:4])[N:5]([CH2:6][CH2:7][c:8]1[cH:9][cH:10][c:11]([O:12][CH3:13])[cH:14][cH:15]1)[CH:16]1[CH2:17][CH2:18][CH2:19][CH2:20]1\"},\"mapped_reaction_smiles\":\"Cl[C:3]([O:2][CH3:1])=[O:4].[NH:5]([CH2:6][CH2:7][c:8]1[cH:9][cH:10][c:11]([O:12][CH3:13])[cH:14][cH:15]1)[CH:16]1[CH2:17][CH2:18][CH2:19][CH2:20]1>CCN(CC)CC.CCOCC>[CH3:1][O:2][C:3](=[O:4])[N:5]([CH2:6][CH2:7][c:8]1[cH:9][cH:10][c:11]([O:12][CH3:13])[cH:14][cH:15]1)[CH:16]1[CH2:17][CH2:18][CH2:19][CH2:20]1\"}",
"reactionStep": {
"id": "sa_6df2796158640c18ae295592",
"reactionHash": "53665f23299fd81bc09052922a1ad646a86447f66288535e173719f80601859b"
},
"children": [
{
"id": "6455",
"routeId": "sa_761596bd9f175a11fd97bef0",
"moleculeId": "sa_7610ff5c894964b5dc6c3ada",
"parentId": "6454",
"isLeaf": false,
"molecule": {
"id": "sa_7610ff5c894964b5dc6c3ada",
"inchikey": "UOPBQXXCIHZESU-UHFFFAOYSA-N",
"smiles": "COc1ccc(CCNC2CCCC2)cc1"
},
"smiles": "COc1ccc(CCNC2CCCC2)cc1",
"reactionStepId": "sa_8e39b8ba344749bf47656519",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120071503A1;0380;1193846\",\"rsmi\":\"I[CH:10]1[CH2:11][CH2:12][CH2:13][CH2:14]1.[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][CH2:8][NH2:9])[cH:15][cH:16]1>CC#N.ClCCl>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][CH2:8][NH:9][CH:10]2[CH2:11][CH2:12][CH2:13][CH2:14]2)[cH:15][cH:16]1\"},\"mapped_reaction_smiles\":\"I[CH:10]1[CH2:11][CH2:12][CH2:13][CH2:14]1.[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][CH2:8][NH2:9])[cH:15][cH:16]1>CC#N.ClCCl>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][CH2:8][NH:9][CH:10]2[CH2:11][CH2:12][CH2:13][CH2:14]2)[cH:15][cH:16]1\"}",
"reactionStep": {
"id": "sa_8e39b8ba344749bf47656519",
"reactionHash": "b52efdd4a68d821f8749b20b38b0b5a0365fcf1048f67f5072053d322a2a4c46"
},
"children": [
{
"id": "6456",
"routeId": "sa_761596bd9f175a11fd97bef0",
"moleculeId": "sa_49460dceba3036072eaa33ee",
"parentId": "6455",
"isLeaf": true,
"molecule": {
"id": "sa_49460dceba3036072eaa33ee",
"inchikey": "LTPVSOCPYWDIFU-UHFFFAOYSA-N",
"smiles": "COc1ccc(CCN)cc1"
},
"smiles": "COc1ccc(CCN)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6457",
"routeId": "sa_761596bd9f175a11fd97bef0",
"moleculeId": "sa_0d0ff196ad4381e979cc9eb6",
"parentId": "6455",
"isLeaf": true,
"molecule": {
"id": "sa_0d0ff196ad4381e979cc9eb6",
"inchikey": "PCEBAZIVZVIQEO-UHFFFAOYSA-N",
"smiles": "IC1CCCC1"
},
"smiles": "IC1CCCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "6458",
"routeId": "sa_761596bd9f175a11fd97bef0",
"moleculeId": "sa_786c6159be77bb31e43bff8a",
"parentId": "6454",
"isLeaf": true,
"molecule": {
"id": "sa_786c6159be77bb31e43bff8a",
"inchikey": "XMJHPCRAQCTCFT-UHFFFAOYSA-N",
"smiles": "COC(=O)Cl"
},
"smiles": "COC(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}