Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC(NC(=O)c1ccc(C#N)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChiKey
CCMUEMSHSAAXBM-UHFFFAOYSA-N
Route Signature
698bcef983d1999f8a7dff086f6d26738bebc2fa0fca94da19ad87f748bd901e
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_a472660cf07e34f9fa335e72",
"signature": "698bcef983d1999f8a7dff086f6d26738bebc2fa0fca94da19ad87f748bd901e",
"contentHash": "ae2f606db0a420934376fbe1039d782fb62b9348a10b860524d0d0aee2ef8546",
"length": 6,
"isConvergent": false
},
"target": {
"id": "sa_a4881f38745220fd2e209148",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-00613",
"moleculeId": "sa_b93517eaf4b63e213cff4635",
"smiles": "CCC(NC(=O)c1ccc(C#N)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1",
"routeLength": 6,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_b93517eaf4b63e213cff4635",
"inchikey": "CCMUEMSHSAAXBM-UHFFFAOYSA-N",
"smiles": "CCC(NC(=O)c1ccc(C#N)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "4579",
"routeId": "sa_a472660cf07e34f9fa335e72",
"moleculeId": "sa_b93517eaf4b63e213cff4635",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_b93517eaf4b63e213cff4635",
"inchikey": "CCMUEMSHSAAXBM-UHFFFAOYSA-N",
"smiles": "CCC(NC(=O)c1ccc(C#N)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1"
},
"smiles": "CCC(NC(=O)c1ccc(C#N)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1",
"reactionStepId": "sa_3cfaf70ce2128bd19f693fee",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160137653A1;0584;1878221\",\"rsmi\":\"O[C:5](=[O:6])[c:7]1[cH:8][cH:9][c:10]([C:11]#[N:12])[cH:13][cH:14]1.[CH3:1][CH2:2][CH:3]([NH2:4])[CH:15]1[CH2:16][CH2:17][CH:18]([c:19]2[cH:20][cH:21][n:22][c:23]3[cH:24][cH:25][c:26]([F:27])[cH:28][c:29]23)[CH2:30][CH2:31]1>C1CCOC1.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.CN1CCOCC1.F[PH](F)(F)(F)(F)F>[CH3:1][CH2:2][CH:3]([NH:4][C:5](=[O:6])[c:7]1[cH:8][cH:9][c:10]([C:11]#[N:12])[cH:13][cH:14]1)[CH:15]1[CH2:16][CH2:17][CH:18]([c:19]2[cH:20][cH:21][n:22][c:23]3[cH:24][cH:25][c:26]([F:27])[cH:28][c:29]23)[CH2:30][CH2:31]1\"},\"mapped_reaction_smiles\":\"O[C:5](=[O:6])[c:7]1[cH:8][cH:9][c:10]([C:11]#[N:12])[cH:13][cH:14]1.[CH3:1][CH2:2][CH:3]([NH2:4])[CH:15]1[CH2:16][CH2:17][CH:18]([c:19]2[cH:20][cH:21][n:22][c:23]3[cH:24][cH:25][c:26]([F:27])[cH:28][c:29]23)[CH2:30][CH2:31]1>C1CCOC1.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.CN1CCOCC1.F[PH](F)(F)(F)(F)F>[CH3:1][CH2:2][CH:3]([NH:4][C:5](=[O:6])[c:7]1[cH:8][cH:9][c:10]([C:11]#[N:12])[cH:13][cH:14]1)[CH:15]1[CH2:16][CH2:17][CH:18]([c:19]2[cH:20][cH:21][n:22][c:23]3[cH:24][cH:25][c:26]([F:27])[cH:28][c:29]23)[CH2:30][CH2:31]1\"}",
"reactionStep": {
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"reactionHash": "fe14460e80258eca4a9e5a3b0532f18799607cc712cf98a8410fc66f577e80a9"
},
"children": [
{
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"moleculeId": "sa_ed3f85ec7bb4e891592fa183",
"parentId": "4579",
"isLeaf": true,
"molecule": {
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"inchikey": "ADCUEPOHPCPMCE-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(C(=O)O)cc1"
},
"smiles": "N#Cc1ccc(C(=O)O)cc1",
"reactionStepId": null,
"template": null,
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{
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"molecule": {
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"inchikey": "LXYLVYUWRAUCLT-UHFFFAOYSA-N",
"smiles": "CCC(N)C1CCC(c2ccnc3ccc(F)cc23)CC1"
},
"smiles": "CCC(N)C1CCC(c2ccnc3ccc(F)cc23)CC1",
"reactionStepId": "sa_98334417da0fc4f8654409a0",
"template": null,
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"reactionStep": {
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"reactionHash": "41a359d0681629db2f2718c616813470ccd94e1785a9314204359abb9d0ab73e"
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"children": [
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"isLeaf": true,
"molecule": {
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"inchikey": "MKRTXPORKIRPDG-UHFFFAOYSA-N",
"smiles": "[N-]=[N+]=NP(=O)(c1ccccc1)c1ccccc1"
},
"smiles": "[N-]=[N+]=NP(=O)(c1ccccc1)c1ccccc1",
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{
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"inchikey": "TWFPJGJOUFKDKH-UHFFFAOYSA-N",
"smiles": "CCC(C(=O)O)C1CCC(c2ccnc3ccc(F)cc23)CC1"
},
"smiles": "CCC(C(=O)O)C1CCC(c2ccnc3ccc(F)cc23)CC1",
"reactionStepId": "sa_f6074f7ff4c6f8533ccecd9a",
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"metadata": "{\"annotations\":{\"ID\":\"US20160137653A1;0576;1878218\",\"rsmi\":\"CC[O:6][C:4]([CH:3]([CH2:2][CH3:1])[CH:7]1[CH2:8][CH2:9][CH:10]([c:11]2[cH:12][cH:13][n:14][c:15]3[cH:16][cH:17][c:18]([F:19])[cH:20][c:21]23)[CH2:22][CH2:23]1)=[O:5]>C1CCOC1.CCOC(C)=O.CO.[Li+].O>[CH3:1][CH2:2][CH:3]([C:4](=[O:5])[OH:6])[CH:7]1[CH2:8][CH2:9][CH:10]([c:11]2[cH:12][cH:13][n:14][c:15]3[cH:16][cH:17][c:18]([F:19])[cH:20][c:21]23)[CH2:22][CH2:23]1\"},\"mapped_reaction_smiles\":\"CC[O:6][C:4]([CH:3]([CH2:2][CH3:1])[CH:7]1[CH2:8][CH2:9][CH:10]([c:11]2[cH:12][cH:13][n:14][c:15]3[cH:16][cH:17][c:18]([F:19])[cH:20][c:21]23)[CH2:22][CH2:23]1)=[O:5]>C1CCOC1.CCOC(C)=O.CO.[Li+].O>[CH3:1][CH2:2][CH:3]([C:4](=[O:5])[OH:6])[CH:7]1[CH2:8][CH2:9][CH:10]([c:11]2[cH:12][cH:13][n:14][c:15]3[cH:16][cH:17][c:18]([F:19])[cH:20][c:21]23)[CH2:22][CH2:23]1\"}",
"reactionStep": {
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"reactionHash": "996cef8cd1755530e33d3ccf0faada11e71914191f3b19116af4bcaa731d80de"
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"smiles": "CCOC(=O)C(CC)C1CCC(c2ccnc3ccc(F)cc23)CC1"
},
"smiles": "CCOC(=O)C(CC)C1CCC(c2ccnc3ccc(F)cc23)CC1",
"reactionStepId": "sa_9c27a89c9bfcf56f203067f8",
"template": null,
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"molecule": {
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"smiles": "CCI"
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{
"id": "4586",
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"smiles": "CCOC(=O)CC1CCC(c2ccnc3ccc(F)cc23)CC1"
},
"smiles": "CCOC(=O)CC1CCC(c2ccnc3ccc(F)cc23)CC1",
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]
}
]
}
}