Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(C)NC(=O)N(c2cnc(Oc3cccc4c3C(C)(C)CO4)nc2)C1=O
InChiKey
RLZSNZIJMXBLGI-UHFFFAOYSA-N
Route Signature
ae4f12930006efaca1f82ea7e39f755db691122b802153b9b8c92dcfa5930836
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_3343cbbdfeba05552a20930e",
"signature": "ae4f12930006efaca1f82ea7e39f755db691122b802153b9b8c92dcfa5930836",
"contentHash": "42f1e605196eb4f0e1b93ed3fb5988c1cf1565968f475c5b5e921d5caba6b614",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_77ed02c22554c0e2b0bae9a2",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n5-00527",
"moleculeId": "sa_2f3694b38113a68646196732",
"smiles": "CC1(C)NC(=O)N(c2cnc(Oc3cccc4c3C(C)(C)CO4)nc2)C1=O",
"routeLength": 8,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_2f3694b38113a68646196732",
"inchikey": "RLZSNZIJMXBLGI-UHFFFAOYSA-N",
"smiles": "CC1(C)NC(=O)N(c2cnc(Oc3cccc4c3C(C)(C)CO4)nc2)C1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17954",
"routeId": "sa_3343cbbdfeba05552a20930e",
"moleculeId": "sa_2f3694b38113a68646196732",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_2f3694b38113a68646196732",
"inchikey": "RLZSNZIJMXBLGI-UHFFFAOYSA-N",
"smiles": "CC1(C)NC(=O)N(c2cnc(Oc3cccc4c3C(C)(C)CO4)nc2)C1=O"
},
"smiles": "CC1(C)NC(=O)N(c2cnc(Oc3cccc4c3C(C)(C)CO4)nc2)C1=O",
"reactionStepId": "sa_fc98f6c604779b619708bb87",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160251340A1;1171;1928113\",\"rsmi\":\"ClC(Cl)(Cl)O[C:15](OC(Cl)(Cl)Cl)=[O:16].[CH3:1][C:2]1([CH3:3])[CH2:4][O:5][c:6]2[c:7]1[c:8]([O:9][c:10]1[n:11][cH:12][c:13]([NH:14][C:21]([C:18]([NH2:17])([CH3:19])[CH3:20])=[O:22])[cH:23][n:24]1)[cH:25][cH:26][cH:27]2>ClCCl>[CH3:1][C:2]1([CH3:3])[CH2:4][O:5][c:6]2[c:7]1[c:8]([O:9][c:10]1[n:11][cH:12][c:13]([N:14]3[C:15](=[O:16])[NH:17][C:18]([CH3:19])([CH3:20])[C:21]3=[O:22])[cH:23][n:24]1)[cH:25][cH:26][cH:27]2\"},\"mapped_reaction_smiles\":\"ClC(Cl)(Cl)O[C:15](OC(Cl)(Cl)Cl)=[O:16].[CH3:1][C:2]1([CH3:3])[CH2:4][O:5][c:6]2[c:7]1[c:8]([O:9][c:10]1[n:11][cH:12][c:13]([NH:14][C:21]([C:18]([NH2:17])([CH3:19])[CH3:20])=[O:22])[cH:23][n:24]1)[cH:25][cH:26][cH:27]2>ClCCl>[CH3:1][C:2]1([CH3:3])[CH2:4][O:5][c:6]2[c:7]1[c:8]([O:9][c:10]1[n:11][cH:12][c:13]([N:14]3[C:15](=[O:16])[NH:17][C:18]([CH3:19])([CH3:20])[C:21]3=[O:22])[cH:23][n:24]1)[cH:25][cH:26][cH:27]2\"}",
"reactionStep": {
"id": "sa_fc98f6c604779b619708bb87",
"reactionHash": "d9f39e7e61370670328da8da3cd7237746b7a322ebb3a0d724f7851615404bb1"
},
"children": [
{
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"moleculeId": "sa_ec70b824131aa815b3b3debb",
"parentId": "17954",
"isLeaf": false,
"molecule": {
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"inchikey": "PDZUAXAXIOXNGL-UHFFFAOYSA-N",
"smiles": "CC(C)(N)C(=O)Nc1cnc(Oc2cccc3c2C(C)(C)CO3)nc1"
},
"smiles": "CC(C)(N)C(=O)Nc1cnc(Oc2cccc3c2C(C)(C)CO3)nc1",
"reactionStepId": "sa_c01669abf16b12079a74df47",
"template": null,
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"reactionStep": {
"id": "sa_c01669abf16b12079a74df47",
"reactionHash": "61bd741cfc70562f1b893e2acc93aa6cc428c5c0a40fbc3fc471fbc7b781741b"
},
"children": [
{
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"moleculeId": "sa_bde7174e845d313efb7cf1e4",
"parentId": "17955",
"isLeaf": false,
"molecule": {
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"inchikey": "JUNISPMIDOFUAG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NC(C)(C)C(=O)Nc1cnc(Oc2cccc3c2C(C)(C)CO3)nc1"
},
"smiles": "CC(C)(C)OC(=O)NC(C)(C)C(=O)Nc1cnc(Oc2cccc3c2C(C)(C)CO3)nc1",
"reactionStepId": "sa_347f4bb5fed661743c003c97",
"template": null,
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"reactionStep": {
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"reactionHash": "1b8146a90f2a419834c704a325f6802f4aa162734d0e82cb6c46331b5ef90895"
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"children": [
{
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"routeId": "sa_3343cbbdfeba05552a20930e",
"moleculeId": "sa_3bdf15bd64af395788668929",
"parentId": "17956",
"isLeaf": true,
"molecule": {
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"inchikey": "MFNXWZGIFWJHMI-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(O)=NC(C)(C)C(=O)O"
},
"smiles": "CC(C)(C)OC(=O)NC(C)(C)C(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
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},
{
"id": "17958",
"routeId": "sa_3343cbbdfeba05552a20930e",
"moleculeId": "sa_09c6d15a6b9ba4ba37587051",
"parentId": "17956",
"isLeaf": false,
"molecule": {
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"inchikey": "SJKYKVIXWMWUMO-UHFFFAOYSA-N",
"smiles": "CC1(C)COc2cccc(Oc3ncc(N)cn3)c21"
},
"smiles": "CC1(C)COc2cccc(Oc3ncc(N)cn3)c21",
"reactionStepId": "sa_cee94011fb89badae4a4db7e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160251340A1;0574;1927969\",\"rsmi\":\"O=[N+:14]([O-])[c:13]1[cH:12][n:11][c:10]([O:9][c:8]2[c:7]3[c:6]([cH:19][cH:18][cH:17]2)[O:5][CH2:4][C:2]3([CH3:1])[CH3:3])[n:16][cH:15]1>C1CCOC1.O.Cl.[Fe].N>[CH3:1][C:2]1([CH3:3])[CH2:4][O:5][c:6]2[c:7]1[c:8]([O:9][c:10]1[n:11][cH:12][c:13]([NH2:14])[cH:15][n:16]1)[cH:17][cH:18][cH:19]2\"},\"mapped_reaction_smiles\":\"O=[N+:14]([O-])[c:13]1[cH:12][n:11][c:10]([O:9][c:8]2[c:7]3[c:6]([cH:19][cH:18][cH:17]2)[O:5][CH2:4][C:2]3([CH3:1])[CH3:3])[n:16][cH:15]1>C1CCOC1.O.Cl.[Fe].N>[CH3:1][C:2]1([CH3:3])[CH2:4][O:5][c:6]2[c:7]1[c:8]([O:9][c:10]1[n:11][cH:12][c:13]([NH2:14])[cH:15][n:16]1)[cH:17][cH:18][cH:19]2\"}",
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"smiles": "CC1(C)COc2cccc(Oc3ncc([N+](=O)[O-])cn3)c21",
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"metadata": "{\"annotations\":{\"ID\":\"US20160251340A1;0571;1927968\",\"rsmi\":\"Cl[c:10]1[n:11][cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17][n:18]1.[CH3:1][C:2]1([CH3:3])[CH2:4][O:5][c:6]2[c:7]1[c:8]([OH:9])[cH:19][cH:20][cH:21]2>CN(C)C=O>[CH3:1][C:2]1([CH3:3])[CH2:4][O:5][c:6]2[c:7]1[c:8]([O:9][c:10]1[n:11][cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17][n:18]1)[cH:19][cH:20][cH:21]2\"},\"mapped_reaction_smiles\":\"Cl[c:10]1[n:11][cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17][n:18]1.[CH3:1][C:2]1([CH3:3])[CH2:4][O:5][c:6]2[c:7]1[c:8]([OH:9])[cH:19][cH:20][cH:21]2>CN(C)C=O>[CH3:1][C:2]1([CH3:3])[CH2:4][O:5][c:6]2[c:7]1[c:8]([O:9][c:10]1[n:11][cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17][n:18]1)[cH:19][cH:20][cH:21]2\"}",
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{
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]
},
{
"id": "17965",
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"moleculeId": "sa_6d4ec4ee2d2a1a2ad87f35f4",
"parentId": "17959",
"isLeaf": true,
"molecule": {
"id": "sa_6d4ec4ee2d2a1a2ad87f35f4",
"inchikey": "OFCBNMYNAHUDGE-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cnc(Cl)nc1"
},
"smiles": "O=[N+]([O-])c1cnc(Cl)nc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
},
{
"id": "17966",
"routeId": "sa_3343cbbdfeba05552a20930e",
"moleculeId": "sa_229d14c9e484394c3a8786c2",
"parentId": "17954",
"isLeaf": true,
"molecule": {
"id": "sa_229d14c9e484394c3a8786c2",
"inchikey": "UCPYLLCMEDAXFR-UHFFFAOYSA-N",
"smiles": "O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl"
},
"smiles": "O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}