Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(C(=O)Nc2ccc(NCCc3ccccn3)cc2)c(N2CCCCC2)n1
InChiKey
QJJMHNFFKOIETB-UHFFFAOYSA-N
Route Content Hash
4354d984dcf90047335ee0c851fbc5fa2de45a203631e1114ec2dfbfdfafb022
Route Signature
592bddc11581735feadc9c15f9e38c77a496647602f0c0998155cc4dd1ac91ff
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0aq503507qddcawwuh1a",
"signature": "592bddc11581735feadc9c15f9e38c77a496647602f0c0998155cc4dd1ac91ff",
"contentHash": "4354d984dcf90047335ee0c851fbc5fa2de45a203631e1114ec2dfbfdfafb022",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0aq5034z7qddmjivy2i4",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00796",
"moleculeId": "hryne6cyrqk944tyb701t7no",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "hryne6cyrqk944tyb701t7no",
"inchikey": "QJJMHNFFKOIETB-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(=O)Nc2ccc(NCCc3ccccn3)cc2)c(N2CCCCC2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aq603517qdd89ruh0r9",
"routeId": "cmisc0aq503507qddcawwuh1a",
"moleculeId": "hryne6cyrqk944tyb701t7no",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040133008A1;0603;170601\",\"rsmi\":\"CC(C)(C)OC(=O)[N:19]([c:18]1[cH:17][cH:16][c:15]([NH:14][C:12]([c:11]2[c:4]([N:5]3[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10]3)[n:3][c:2]([CH3:1])[cH:31][cH:30]2)=[O:13])[cH:29][cH:28]1)[CH2:20][CH2:21][c:22]1[n:23][cH:24][cH:25][cH:26][cH:27]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][c:2]1[n:3][c:4]([N:5]2[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10]2)[c:11]([C:12](=[O:13])[NH:14][c:15]2[cH:16][cH:17][c:18]([NH:19][CH2:20][CH2:21][c:22]3[n:23][cH:24][cH:25][cH:26][cH:27]3)[cH:28][cH:29]2)[cH:30][cH:31]1\"}",
"molecule": {
"id": "hryne6cyrqk944tyb701t7no",
"inchikey": "QJJMHNFFKOIETB-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(=O)Nc2ccc(NCCc3ccccn3)cc2)c(N2CCCCC2)n1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040133008A1;0601;170600\",\"rsmi\":\"Cl[c:31]1[c:5]([C:6](=[O:7])[NH:8][c:9]2[cH:10][cH:11][c:12]([N:13]([CH2:14][CH2:15][c:16]3[n:17][cH:18][cH:19][cH:20][cH:21]3)[C:22](=[O:23])[O:24][C:25]([CH3:26])([CH3:27])[CH3:28])[cH:29][cH:30]2)[cH:4][cH:3][c:2]([CH3:1])[n:38]1.[NH:32]1[CH2:33][CH2:34][CH2:35][CH2:36][CH2:37]1>C1CCOC1.CCOC(C)=O.O>[CH3:1][c:2]1[cH:3][cH:4][c:5]([C:6](=[O:7])[NH:8][c:9]2[cH:10][cH:11][c:12]([N:13]([CH2:14][CH2:15][c:16]3[n:17][cH:18][cH:19][cH:20][cH:21]3)[C:22](=[O:23])[O:24][C:25]([CH3:26])([CH3:27])[CH3:28])[cH:29][cH:30]2)[c:31]([N:32]2[CH2:33][CH2:34][CH2:35][CH2:36][CH2:37]2)[n:38]1\"}",
"molecule": {
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"inchikey": "KYEKKMOQWGEWAM-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(=O)Nc2ccc(N(CCc3ccccn3)C(=O)OC(C)(C)C)cc2)c(N2CCCCC2)n1"
},
"children": [
{
"id": "cmisc0aq603537qddot20m45b",
"routeId": "cmisc0aq503507qddcawwuh1a",
"moleculeId": "lr13r2z1ygsvvetvv453t1oe",
"parentId": "cmisc0aq603527qddr7c9z68o",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "NQRYJNQNLNOLGT-UHFFFAOYSA-N",
"smiles": "C1CCNCC1"
},
"children": []
},
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040133008A1;0599;170599\",\"rsmi\":\"O[C:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[n:33][c:31]1[Cl:32])=[O:7].[NH2:8][c:9]1[cH:10][cH:11][c:12]([N:13]([CH2:14][CH2:15][c:16]2[n:17][cH:18][cH:19][cH:20][cH:21]2)[C:22](=[O:23])[O:24][C:25]([CH3:26])([CH3:27])[CH3:28])[cH:29][cH:30]1>CCN=C=NCCCN(C)C.CCOC(C)=O.CN(C)C=O.O.O.On1nnc2ccccc21>[CH3:1][c:2]1[cH:3][cH:4][c:5]([C:6](=[O:7])[NH:8][c:9]2[cH:10][cH:11][c:12]([N:13]([CH2:14][CH2:15][c:16]3[n:17][cH:18][cH:19][cH:20][cH:21]3)[C:22](=[O:23])[O:24][C:25]([CH3:26])([CH3:27])[CH3:28])[cH:29][cH:30]2)[c:31]([Cl:32])[n:33]1\"}",
"molecule": {
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"inchikey": "MQDIJTLBHUBIOJ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(=O)Nc2ccc(N(CCc3ccccn3)C(=O)OC(C)(C)C)cc2)c(Cl)n1"
},
"children": [
{
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"routeId": "cmisc0aq503507qddcawwuh1a",
"moleculeId": "cxfgusyu575tnx25tim844sg",
"parentId": "cmisc0aq603547qdd19iimt0n",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040133008A1;0586;170597\",\"rsmi\":\"O=[N+:21]([O-])[c:20]1[cH:19][cH:18][c:17]([N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:9][CH2:10][c:11]2[n:12][cH:13][cH:14][cH:15][cH:16]2)[cH:23][cH:22]1>C.CCO.Cl[Fe](Cl)Cl.NN.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]([CH2:9][CH2:10][c:11]1[n:12][cH:13][cH:14][cH:15][cH:16]1)[c:17]1[cH:18][cH:19][c:20]([NH2:21])[cH:22][cH:23]1\"}",
"molecule": {
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"inchikey": "GOESIEZFHDMACA-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N(CCc1ccccn1)c1ccc(N)cc1"
},
"children": [
{
"id": "cmisc0aq703577qddk4er58qy",
"routeId": "cmisc0aq503507qddcawwuh1a",
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"isLeaf": false,
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"metadata": "{\"ID\":\"US20040133008A1;0583;170596\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH:8]([CH2:9][CH2:10][c:11]1[n:12][cH:13][cH:14][cH:15][cH:16]1)[c:17]1[cH:18][cH:19][c:20]([N+:21](=[O:22])[O-:23])[cH:24][cH:25]1>C1CCOC1.CCN(CC)CC>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]([CH2:9][CH2:10][c:11]1[n:12][cH:13][cH:14][cH:15][cH:16]1)[c:17]1[cH:18][cH:19][c:20]([N+:21](=[O:22])[O-:23])[cH:24][cH:25]1\"}",
"molecule": {
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"inchikey": "HHMWSQPWRDKMQI-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N(CCc1ccccn1)c1ccc([N+](=O)[O-])cc1"
},
"children": [
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},
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},
{
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"metadata": "{\"ID\":\"US20040133008A1;0580;170595\",\"rsmi\":\"F[c:7]1[cH:6][cH:5][c:4]([N+:2](=[O:1])[O-:3])[cH:18][cH:17]1.[NH2:8][CH2:9][CH2:10][c:11]1[n:12][cH:13][cH:14][cH:15][cH:16]1>CCN(CC)CC.CCOC(C)=O.CN(C)C=O.O>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([NH:8][CH2:9][CH2:10][c:11]2[n:12][cH:13][cH:14][cH:15][cH:16]2)[cH:17][cH:18]1\"}",
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},
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{
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{
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]
}
]
}
]
}
}